Publications citing Life Chemicals products

The compounds from the Life Chemicals HTS Compound Collection have successfully been employed in numerous drug discovery projects of our customers, providing exclusive hits and facilitating investigation and validation of new promising biological targets.

Please, find below the list of selected publications by our customers, covering their research and development advances that have become possible owing to application of our screening compounds:


1,3-Thiazolbenzamide Derivatives as Chikungunya Virus nsP2 Protease Inhibitors

Larisa Ivanova, Kai Rausalu, Eva Žusinaite, Jaana Tammiku-Taul, Andres Merits, and Mati Karelson. ACS Omega 2021, 6, 5786-5794; DOI: 10.1021/acsomega.0c06191


Fragment-like Chloroquinolineamines Activate the Orphan Nuclear Receptor Nurr1 and Elucidate Activation Mechanisms

Sabine Willems, Julia Ohrndorf, Whitney Kilu, Jan Heering, and Daniel Merk. Journal of Medicinal Chemistry 2021, 64, 2659-2668.


Highly Selective Y4 Receptor Antagonist Binds in an Allosteric Binding Pocket.

Corinna Schüß, Oanh Vu, Mario Schubert, Yu Du, Nigam M. Mishra, Iain R. Tough, Jan Stichel, C. David Weaver, Kyle A. Emmitte, Helen M. Cox, Jens Meiler*, and Annette G. Beck-Sickinger. Journal of Medicinal Chemistry 2021, 64, 2801-2814.


Recent Advances in Virtual Screening for Cholinesterase Inhibitors.

Jared A. Miles and Benjamin P. Ross. ACS Chem. Neurosci. 2021, 12, 1, 30–41.


Discovery of anti-MERS-CoV small covalent inhibitors through pharmacophore modeling, covalent docking and molecular dynamics simulation

Alamri; M. A.; ul Qamar, M. T.; Afzal, O.; Alabbas, A. B.; Yassine Riadi, Y.; Alqahtani, S. M. Journal of Molecular Liquids 2021, 330, 115699.


Prediction and Analysis of Multiple Sites and Inhibitors of SARS-CoV-2 Proteins

Suhasini M.Iyengar, S. M.; Barnsley, K.; Vu, H. Y.; Dilworth, R.; Sefcikova, J.; Beuning, P.; Ondrechen, M. J. Byophysical Journal 2021, 120, 3, suppl. 1, 204A.


A small molecule inhibits cell elongation by modulating cell wall polysaccharide composition in Arabidopsis

Li, W.; Zhang, Q.; Cao, S.; Luo, L.; Li, L.; Gu, L.; Zhao, Y.; Li, L. The Cell Surface 2021, 7, 100049.


Scaffold fragmentation and substructure hopping reveal potential, robustness, and limits of computer-aided pattern analysis (C@PA)

Namasivayam, V.; Silbermann, K.; Pahnke, J.; Wiese, M.; Stefan, S. M. Computational and Structural Biotechnology Journal 2021, 19, 3269-3283.


Chapter 5 - Structure-based drug designing strategy to inhibit protein-protein-interactions using in silico tools

Sonawane, K. D.; Priya, V. G. S. Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences 2021, 139-171.


Synthesis and enantiorecognition properties of stereoisomeres of inherently chiral propyloxy-octyloxy-calix[4]arene acetic acids.

Yesypenko, O. A.; Osipova, A. O.; Tribrat, O. O.; et al. Tetrahedron 2021, 80, 131894.


Discovery of a novel potent cytochrome P450 CYP4Z1 inhibitor.

Machalz, D.; Li, H.; Du, W.; Sharma, S.; Liu, S.; Bureik, M.; Wolber, G. European Journal of Medicinal Chemistry 2021, 215, 113255.



Discovery of Novel 2-Aniline-1,4-naphthoquinones as Potential New Drug Treatment for Leber’s Hereditary Optic Neuropathy (LHON).

Carmine Varricchio, Kathy Beirne, Pascale Aeschlimann, Charles Heard, Malgorzata Rozanowska, Marcela Votruba, and Andrea Brancale. Journal of Medicinal Chemistry 2020, 63, 13638-13655.


VU0606170, a Selective Slack Channels Inhibitor, Decreases Calcium Oscillations in Cultured Cortical Neurons.

Brittany D. Spitznagel, Nigam M. Mishra, Alshaima’a M. Qunies, Francis J. Prael III, Yu Du, Krystian A. Kozek, Roman M. Lazarenko, Jerod S. Denton, Kyle A. Emmitte, and C. David Weaver. ACS Chemical Neuroscience 2020, 11, 3658-3671.

Targeting a Pathogenic Cysteine Mutation: Discovery of a Specific Inhibitor of Y279C SHP2.

Jenny Y. Kim, Bailey A. Plaman, and Anthony C. Bishop. Biochemistry 2020, 59, 37, 3498-3507.


An Agonist Dependent Allosteric Antagonist of Prostaglandin EP2 Receptors

Chunxiang Jiang*, Radhika Amaradhi, Thota Ganesh, and Ray Dingledine. ACS Chemical Neuroscience 2020, 11, 10, 1436-1446.

Förster Resonance Energy Transfer Based Biosensor for Targeting the hNTH1–YB1 Interface as a Potential Anticancer Drug Target.

Muge Senarisoy, Caroline Barette, Françoise Lacroix, Salvatore De Bonis, Meike Stelter, Fabienne Hans, Jean-Philippe Kleman, Marie-Odile Fauvarque, and Joanna Timmins. ACS Chemical Biology 2020, 15, 990-1003.


In Silico Design and Analysis of a Kinase-Focused Combinatorial Library Considering Diversity and Quality.

Yan Yang, Yanmin Zhang, Yi Hua, Xingye Chen, Yuanrong Fan, Yuchen Wang, Li Liang, Chenglong Deng, Tao Lu*, Yadong Chen*, and Haichun Liu. Journal of Chemical Information and Modeling 2020, 60, 92-107.


Development of a Novel Cell-Permeable Protein–Protein Interaction Inhibitor for the Polo-box Domain of Polo-like Kinase 1.

David J. Huggins, Bryn S. Hardwick, Pooja Sharma, Amy Emery, et al. ACS Omega 2020, 5, 822-831.


6,11-Dioxobenzo[f]pyrido[1,2-a]indoles Kill Mycobacterium tuberculosis by Targeting Iron–Sulfur Protein Rv0338c (IspQ), A Putative Redox Sensor.

Rita Székely, Monica Rengifo-Gonzalez, Vinayak Singh, et al. ACS Infectious Diseases 2020, 6, 3015-3025.


Abscisic acid-mimicking ligand AMF4 induced cold tolerance in wheat by altering the activities of key carbohydrate metabolism enzymes

Li, L.; Li, S.; Wang, Z.; Liu, S.; Zhou, R.; Li, X. Plant Physiology and Biochemistry 2020, 157, 284-290.


TDP-43 Triggers Mitochondrial DNA Release via mPTP to Activate cGAS/STING in ALS

Yu, C.-H.; Davidson, S.; Harapas, C. R.; McArthur, K.; Crouch, P. J.; Masters, S. L. et al. Cell 2020, 183, 636-649.e18.


Small molecule inhibitors possibly targeting the rearrangement of Zika virus envelope protein

Sharma, N.; Prosser, O.; Kumar, P.; Tuplin, A.; Giri, R.  Antiviral Research 2020, 182, 104876.


Fsp3: A new parameter for drug-likeness.

Wei, W.; Cherukupalli, S.; Jing, L.; Liu, X.; Zhan, P. Drug Discovery Today 2020, 25, 1839-1845.


Mechanistic insights into cancer cell killing through interaction of phosphodiesterase 3A and schlafen family member 12.

Xiaoyun Wu, X.; Schnitzler, G. R.; Gao, G. F.; at al. Journal of Biological Chemistry 2020, 295, 3431-3446.


Self-aggregation in aqueous solution of amphiphilic cationic calix[4]arenes. Potential use as vectors and nanocarriers.

Ostos, F. J.; Lebrón, J. A.; López-Cornejo, P.; López-López, M.; et. al. Journal of Molecular Liquids 2020, 304, 112724.


Crystal structure of O-Acetylserine sulfhydralase (OASS) isoform 3 from Entamoeba histolytica: Pharmacophore-based virtual screening and validation of novel inhibitors.

Dharavath, S.; Vijayan, R.; Kumari, K.; Tomar, P.; Gourinath, S. European Journal of Medicinal Chemistry 2020, 192, 112157.


In vitro and in vivo activity of a possible novel antifungal small molecule against Candida albicans.

Shinobu-Mesquita, C. S.; Martins, E.; Júnior, J. B.; Bonfim-Mendonc, P. S.; Felipe, M. S. S.; Kioshima, E. S.; Svidzinski, T. I. E. Journal de Mycologie Médicale 2020, 30, 100939.


Chapter 15 - Computer-aided GPCR drug discovery.

Wang, J.; Bhattarai, A.; Ahmad, W. I; Farnan, T. S.; John, K. P.; Miao, Y. GPCRs Structure, Function, and Drug Discovery 2020, 283-293.


Direct Tumor Killing and Immunotherapy through Anti-SerpinB9 Therapy

Jiang, L.; Wang, W.-J.; Zhao, J.; Uehara, M. et al. Cell 2020, 183, 1219–1233.


Successive Statistical and Structure-Based Modeling to Identify Chemically Novel Kinase Inhibitors.

Burggraaff, L., Lenselink, E. B., Jespers, W., et al. J. Chem. Inf. Model. 2020. 60(9): 4283–4295. DOI:10.1021/acs.jcim.9b01204


Electrochemical Synthesis of Hindered Primary and Secondary Amines via Proton-Coupled Electron Transfer.

Lehnherr, D., Lam, Y., Nicastri, M. C., et al. J. Am. Chem. Soc. 2020. 142(1): 468–478 (Supporting Information). DOI:10.1021/jacs.9b10870


Mechanism of Action of an EPAC1-Selective Competitive Partial Agonist.

Shao, H., Mohamed, H., Boulton, S., et al. J. Med. Chem. 2020. 63(9): 4762–4775. DOI:10.1021/acs.jmedchem.9b02151


Small molecule compounds that inhibit antioxidant response gene expression in an inducer-dependent manner.

Edwards, M. R., Liu, G., De, S. et al. ACS Infect. Dis. 2020. 6(3), 489-502. DOI: 10.1021/acsinfecdis.9b00416


Small Molecule Inhibitors of Middle East Respiratory Syndrome Coronavirus Fusion by Targeting Cavities on Heptad Repeat Trimers.

Kandeel, M., Yamamoto, M., Al-Taher, A. et al. Biomol. Ther. 2020. DOI: 10.4062/biomolther.2019.202


Beta-arrestins operate an on/off control switch for focal adhesion kinase activity.

Alexander, R.A., Lot, I., Saha, K. et al. Cell. Mol. Life Sci. 2020. DOI: 10.1007/s00018-020-03471-5


Fr-PPIChem: An Academic Compound Library Dedicated to Protein–Protein Interactions.

Bosc, N., Muller, C., Hoffer L., et al. ACS Chem. Biol. 2020, 15, 6, 1566–1574. DOI: 10.1021/acschembio.0c00179


CR6-interacting factor-1 contributes to osteoclastogenesis by inducing receptor activator of nuclear factor κB ligand after radiation.

Xiang, L. X., Ran, Q., Chen, L., et al. World J Stem Cells 2020. 12(3): 222-240 DOI: 10.4252/wjsc.v12.i3.222


Identifying Novel ATX Inhibitors via Combinatory Virtual Screening Using Crystallography-Derived Pharmacophore Modelling, Docking Study, and QSAR Analysis.

Ren, J.-X., Zhang, R.-T., Zhang, H. Molecules 2020. 25(5), 1107. DOI:10.3390/molecules25051107


Computer-aided GPCR drug discovery.

Wang, J., Bhattarai, A., Ahmad, W. I., et al. GPCRs: Structure, Function, and Drug Discovery 2020. Chapter 15, 283–293. DOI:10.1016/b978-0-12-816228-6.00015-5


TERT promoter mutations in cancer.

Xing, M. M. United States Patent 2020. No. US 10,544,464 B2.


A drug discovery platform to identify compounds that inhibit EGFR triple mutants.

Saraon, P., Snider, J., Kalaidzidis, Y. et al. Nat. Chem. Biol. 2020. 16:577–586. DOI: 10.1038/s41589-020-0484-2




Ligand-based Fluorine NMR Screening: Principles and Applications in Drug Discovery Projects.

Dalvit, C., & Vulpetti, A. J. Med. Chem. 2019. 62(5): 2218–2244.DOI:10.1021/acs.jmedchem.8b01210


Antifungal activity of two oxadiazole compounds for the paracoccidioidomycosis treatment.

Rodrigues-Vendramini, F. A. V., Faria, D. R, Arita, G. S. et al. PLoS Negl Trop Dis 2019. 13(6): e0007441. DOI: 10.1371/journal.pntd.0007441


CRIF1–CDK2 Interface Inhibitors: An Unprecedented Strategy for Modulation of Cell Radiosensitivity.

Qian Ran, Yang Xiang, Preyesh Stephen, Chun Wu, Tang Li, Sheng-Xiang Lin, and Zhongjun Li. Journal of the American Chemical Society 2019, 141, 1420-1424.


Practical Model Selection for Prospective Virtual Screening.

Shengchao Liu, Moayad Alnammi, Spencer S. Ericksen, et al. Journal of Chemical Information and Modeling 2019, 59, 282-293.


Discovery and Characterization of VU0529331, a Synthetic Small-Molecule Activator of Homomeric G Protein-Gated, Inwardly Rectifying, Potassium (GIRK) Channels.

Krystian A. Kozek, Yu Du, Swagat Sharma, Francis J. Prael III, et al. ACS Chemical Neuroscience 2019, 10, 358-370.


An Influenza Virus Entry Inhibitor Targets Class II PI3 Kinase and Synergizes with Oseltamivir.

Ryan O’Hanlon, Victor H. Leyva-Grado, Marion Sourisseau, Matthew J. Evans, and Megan L. Shaw. ACS Infectious Diseases 2019, 5, 1779-1793.


Allosteric Modulator Discovery: From Serendipity to Structure-Based Design.

Shaoyong Lu, Xinheng He, Duan Ni, and Jian Zhang. Journal of Medicinal Chemistry 2019, 62, 6405-6421.


A selective small-molecule inhibitor of macrophage migration inhibitory factor-2 (MIF-2), a MIF cytokine superfamily member, inhibits MIF-2 biological activity.

Tilstam, P. V.; Pantouris, G.; Corman, M.; AndreolI, M.; Mahboubi, K.; Davis, G.; Du, X.; Leng, L.; Lolis, E.; Bucala, R. Journal of Biological Chemistry 2019, 294, 18522-18531.


Study on recognition of novel RACK1 protein inhibitors for small cell lung cancer outlined by pharmacophore based virtual screening and Molecular Docking.

Langeswaran, K.; Suganya, N.; Sangavi, P. Biocatalysis and Agricultural Biotechnology 2019, 21, 101301.


High-throughput screening for negative-stranded hemorrhagic fever viruses using reverse genetics.

Wendt, L.; Bostedt, L.; Hoenen, T.; Groseth, A. Antiviral Research 2019, 170, 104569.


Identification and characterization of potent and selective aquaporin-3 and aquaporin-7 inhibitors.

Sonntag, Y.; Gena, P.; Maggio, A.; Singh, T.; Artner, I.; Oklinski, M. K.; Johanson, U.; Kjellbom, P.; Nieland, J. D.; Nielsen, S.; Calamita, G.; Rützler, M. Journal of Biological Chemistry 2019, 294, 7377-7387.


Identification of a clinical compound losmapimod that blocks Lassa virus entry.

Zhang, X.; Yan, F.; Tang, K.; Chen, Q.; Guo, J.; Zhu, W.; He, S.; Banadyga, L.; Qiu, X.; Guo, Y. Antiviral Research 2019, 167, 68-77.


Structure based virtual screening of novel noncompetitive antagonist of α-amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid (AMPA) receptor.

Duan, M. L.; Tan, L. L.; Du, J.; Yao, X. J. Journal of Biotechnology 2019, 295, 9-18.


Quantitative Structure–Price Relationship (QSAR) Modeling and the Development of Economically Feasible Drug Discovery Projects

Michael Fernandez, Fuqiang Ban, Godwin Woo, et al. Journal of Chemical Information and Modeling 2019, 59, 1306-1313.


Identification of Thienopyrimidine Scaffold as an Inhibitor of the ABC Transport Protein ABCC1 (MRP1) and Related Transporters Using a Combined Virtual Screening Approach.

Katja Silbermann, Sven Marcel Stefan, Randa Elshawadfy, Vigneshwaran Namasivayam*, and Michael Wiese. Journal of Medicinal Chemistry 2019, 62, 4383-4400.


Leukemia Cell Cycle Chemical Profiling Identifies the G2-Phase Leukemia Specific Inhibitor Leusin.

Xia, X., Lo, Y. C., Gholkar, A. A. et al. ACS Chem. Biol. 2019. 14(5):994−1001. DOI: 10.1021/acschembio.9b00173


Benzothiazole or Benzoxazole Compounds as Sumo Activators.

Dahl, R., Lee, A. Y., Kho, C., Hajjar, R. J. United States Patent 2019. No. US 10,501,453 B2.


Laser Markable Compositions, Materials and Documents.

Steenackers, M., Loccufier, J., Goethals, F., Petton, L. United States Patent 2019. No. US 10,286,707 B2.


Identification of small molecules exhibiting oxacillin synergy through a novel assay for inhibition of vraTSR expression in methicillin resistant Staphylococcus aureus.

Lee, H., Boyle-Vavra, S., Ren, J., et al. Antimicrob. Agents Chemother. 2019. 63:e02593-18. DOI:10.1128/aac.02593-18


An improved protocol for the virtual screening discovery of novel histone deacetylase inhibitors.

Song, Q., Liu, T., Liu, Y., et al. Chem. Pharm. Bull. 2019. 67(10): 1076-1081. DOI:10.1248/cpb.c19-00321


Targeting the NTPase site of Zika virus NS3 helicase for inhibitor discovery.

Kumar, D., Aarthy, M., Kumar, P., et al. J. Biomol. Struct. Dyn. 2019. DOI:10.1080/07391102.2019.1689851


Selection of potential anti-adhesion drugs by in silico approaches targeted to ALS3 from Candida albicans.

Kioshima, E. S., Shinobu-Mesquita, C. S., Abadio, A. K. R., et al. Biotechnol. Lett. 2019. 41, 1391–1401. DOI:10.1007/s10529-019-02747-6


In silico screening and molecular dynamics simulations study to identify novel potent inhibitors against Mycobacterium tuberculosis DnaG primase.

Hakeem, S., Singh, I., Sharma, P., Verma, V., & Chandra, R. Acta Tropica 2019. 105154. DOI:10.1016/j.actatropica.2019.105154


Small-Molecule Agonists of Ae. aegypti Neuropeptide Y Receptor Block Mosquito Biting.

Duvall, L. B.; Ramos-Espiritu, L.; Barsoum, K. I.; Glickman, J. F.; Vosshall, L. B. Cell 2019, 176, 687-701.e5.


Tailoring a lead-like compound targeting multiple G-quadruplex structures.

Amato, J.; Platella, C.; Iachettini, S.; Zizza, P.; Musumeci, D.; Cosconati, S.; Pagano, A.;  Novellino, E.; Biroccio, A.; Randazzo, A.; Pagano, B.; Montesarchio, D. European Journal of Medicinal Chemistry 2019, 163, 295-306.


Evolution of commercially available compounds for HTS.

Volochnyuk, D. M.; Ryaba, S. V.; Moroz, Y. S.; Savych, O.; Chuprina, A.; Horvath, D.; Zabolotna, Y.; Varnek, A.; Judd, D. B. Drug Discovery Today 2019, 24, 390-402.


Antifungal drugs: New insights in research & development.

Nicola, A. M.; Albuquerque, P.; Paes, H. C.; Fernandes, L.; Costa, F. F.; Kioshima, E. S.; Abadio, A. K. R.;  Bocca, A. L.; Felipe, M. S. Pharmacology & Therapeutics 2019, 195, 21-38.


MERS coronavirus outbreak: Implications for emerging viral infections.

Al-Omari, A.; Rabaan, A. A.; Salih, S.; Al-Tawfiq, J. A.; Memish, Z. A. Diagnostic Microbiology and Infectious Disease 2019, 93, 265-285.


Optimization of a multivalent peptide vaccine for nicotine addiction.

Zeigler, D. F., Roque, R., Clegg, C. H. Vaccine 2019. 37(12): 1584-1590. DOI:10.1016/j.vaccine.2019.02.003


Identification of New Antifungal Agents Targeting Chitin Synthesis by a Chemical-Genetic Method.

Li, Y., Sun, H., Zhu, X., et al. Molecules 2019. 24(17), 3155. DOI:10.3390/molecules24173155


Inhibitors of RAD52 recombination protein and methods using same.

Mazin, A. V. United States Patent 2019. No. US 10,442,817 B2.



Canvass: A Crowd-Sourced, Natural-Product Screening Library for Exploring Biological Space.

Kearney, S. E., Zahoránszky-Kőhalmi, G., Brimacombe, K. R., et al. ACS Cent. Sci. 2018. 4(12): 1727–1741. DOI:10.1021/acscentsci.8b00747 


Small molecule-induced degradation of the full length and V7 truncated variant forms of human androgen receptor.

Dalal, K.; Morin, H.; Ban, F.; Shepherd, A.; Fernandez, M.; Tam, K. J.; Li, H.; LeBlanc, E.; Lack, N.; Prinz, H.; Rennie, P. S.; Cherkasov, A. European Journal of Medicinal Chemistry 2018, 157, 1164-1173.


Identification of a 2-propanol analogue modulating the non-enzymatic function of indoleamine 2,3-dioxygenase 1.

Albini, E.;  Coletti, A.;  Greco, F.; Pallotta, M. T. et al. Biochemical Pharmacology 2018, 158, 286-297.


Small molecules that inhibit the late stage of Munc13-4–dependent secretory granule exocytosis in mast cells.

Bruinsma, S.; James, D. J.; Serrano, M. Q.; Esquibel, J.; Woo, S. S.; Kielar-Grevstad, E.; Crummy, E.; Qurashi, R.; Kowalchyk, J. A.; Martin, T. F. J. Journal of Biological Chemistry 2018, 293, 8217-8229.


Innovations in improving lipid production: Algal chemical genetics.

Wase, N.; Black, P.; DiRusso, C. Progress in Lipid Research 2018, 71, 101-123.


G-quadruplex virtual drug screening: A review.

Monsen, R. C.; Trent, J. O. Biochimie 2018, 152, 134-148.


Fragment-Based Screening of a Natural Product Library against 62 Potential Malaria Drug Targets Employing Native Mass Spectrometry.

Vu, H., Pedro, L., Mak, T., et al. ACS Infect. Dis. 2018. 4(4): 431–444. DOI:10.1021/acsinfecdis.7b00197


Structure based identification and biological evaluation of novel and potent inhibitors of PCAF catalytic domain.

Suryanarayanan, V., Rajavel, T., Devi, K. P., & Singh, S. K.. Int. J. Biol. Macromol. 2018. 120 A, 823-834. DOI:10.1016/j.ijbiomac.2018.08.052


Virtual Screening and Experimental Testing of B1 Metallo-β-lactamase Inhibitors.

Joon S. Kang, Antonia L. Zhang, Mohammad Faheem, Charles J. Zhang, Ni Ai, John D. Buynak, William J. Welsh, and Peter Oelschlaeger. Journal of Chemical Information and Modeling 2018, 58, 1902-1914.


Identification of Compounds That Decrease Glioblastoma Growth and Glucose Uptake in Vitro.

Catherine J. Libby, Sixue Zhang, Gloria A. Benavides, et al. ACS Chemical Biology 2018, 13, 2048-2057.


A novel RPE65 inhibitor CU239 suppresses visual cycle and prevents retinal degeneration.

Shin, Y., Moiseyev, G., Petrukhin, K., et al. Biochimica et Biophysica Acta (BBA) - Molecular Basis of Disease 2018. 1864(7), 2420–2429. DOI:10.1016/j.bbadis.2018.04.014


Pharmacological Inhibition of the Ubiquitin Ligase RNF5 Rescues F508del-CFTR in Cystic Fibrosis Airway Epithelia.

Sondo, E., Falchi, F., Caci, E., et al. Cell Chemical Biology 2018. 25(7), 891–905.e8. doi:10.1016/j.chembiol.2018.04.010


A novel series of enoyl reductase inhibitors targeting the ESKAPE pathogens, Staphylococcus aureus and Acinetobacter baumannii.

Kwon, J., Mistry, T., Ren, J., Johnson, M. E., & Mehboob, S. Bioorg. Med. Chem. 2018. 26(1), 65–76. DOI:10.1016/j.bmc.2017.11.018


Synergistic activation of CatSper Ca2+ channels in human sperm by oviductal ligands and endocrine disrupting chemicals.

Brenker, C., Rehfeld, A., Schiffer, C., et al. Human Reproduction 2018. 33(10), 1915–1923. DOI:10.1093/humrep/dey275


Steroidogenic factor-1 inverse agonists as a treatment option for canine hypercortisolism: in vitro study.

Sanders, K., Mol, J. A., Slob, A., Kooistra, H. S., Galac, S. Domest. Anim. Endocrinol. 2018. 63, 23–30. DOI:10.1016/j.domaniend.2017.11.001


Application of fragment based virtual screening towards inhibition of bacterial N-acetyglucosaminidase. SAR QSAR Environ.

Tibaut, T., Tomašič, T., Hodnik, V., et al. Res. 2018. 29:9, 647-660. DOI:10.1080/1062936x.2018.1504116


Challenging clinically unresponsive medullary thyroid cancer: Discovery and pharmacological activity of novel RET inhibitors.

Pietra, V. L.; Sartini, S.; Botta, L.; Antonelli, A. et al. European Journal of Medicinal Chemistry 2018, 150, 491-505.


Novel inhibitors of the rRNA ErmC' methyltransferase to block resistance to macrolides, lincosamides, streptogramine B antibiotics.

Foik, I. P.; Tuszynska, I.; Feder, M.; Purta, E.; Stefaniak, F.; Bujnicki, J. M. European Journal of Medicinal Chemistry 2018, 146, 60-67.


Discovery and characterization of an iminocoumarin scaffold as an inhibitor of MEKK2 (MAP3K2).

Ahmad, S.; Hilaire, V. R. St.; Dandepally, S. R.; Johnson, G. L.; Williams, A. L.; Scott, J. E. Biochemical and Biophysical Research Communications 2018, 496, 205-211.


Zika virus: The transboundary pathogen from mosquito and updates.

Kong, W.; Li, H.; Zhu, J. Microbial Pathogenesis 2018, 114, 476-482.


Identification of anti-filarial leads against aspartate semialdehyde dehydrogenase of Wolbachia endosymbiont of Brugia malayi: combined molecular docking and molecular dynamics approaches.

Amala, M., Rajamanikandan, S., Prabhu, D., Surekha, K., & Jeyakanthan, J. J. Biomol. Struct. Dyn. 2018. 37:2, 394-410. DOI:10.1080/07391102.2018.1427633


Identification of small-molecule EGFR allosteric inhibitors by high-throughput docking.

Caporuscio, F., Tinivella, A., Restelli, V., et al. Future Med. Chem. 2018. 10(13), 1545–1553. DOI:10.4155/fmc-2018-0063


Antimicrobial activity of 1,3,4-oxadiazole derivatives against planktonic cells and biofilm of Staphylococcus aureus.

Zheng, Z., Liu, Q., Kim, W., et al. Future Med. Chem. 2018. 10(3), 283–296. DOI:10.4155/fmc-2017-0159


 N -(1,3,4-oxadiazol-2-yl)benzamide analogs, bacteriostatic agents against methicillin- and vancomycin-resistant bacteria.

Opoku-Temeng, C., Naclerio, G. A., Mohammad, H., et al. Eur. J. Med. Chem. 2018. 155, 797–805. DOI:10.1016/j.ejmech.2018.06.023


Therapeutic and diagnostic methods for autism spectrum disorders and other conditions.

Nath, A., Wang, T., Morris-Berry, C. M., Singer, H. United States Patent 2018. No. US 10,119,977 B2.


Selectively targeting the dimerization interface of human androgen receptor with small-molecules to treat castration-resistant prostate cancer,

K. Dalal, F. Ban, H. Li, H. Morin, et al. Cancer Letters. 2018, doi: 10.1016/ j.canlet.2018.08.016.



New Rh2(II,II) Complexes for Solar Energy Applications: Panchromatic Absorption and Excited-State Reactivity.

Tyler J. Whittemore, Hannah J. Sayre, Congcong Xue, Travis A. White, Judith C. Gallucci, and Claudia Turro. Journal of the American Chemical Society 2017, 139, 14724-14732.


Data Resources for the Computer-Guided Discovery of Bioactive Natural Products

Ya Chen, Christina de Bruyn Kops, and Johannes Kirchmair. Journal of Chemical Information and Modeling 2017, 57, 2099-2111.


Identification of potential inhibitors for oncogenic target of dihydroorotate dehydrogenase using in silico approaches.

Surekha, K.; Nachiappan, M.; Prabhu, D.; Choubey, S. K.; Biswal, J.; Jeyakanthan, J. Journal of Molecular Structure 2017, 1127, 675-688.


Ligand-selective small molecule modulators of the constitutively active vGPCR US28.

Amărandi, R.-M.; Lückmann, M.; Melynis, M.; Jakobsen, M. H.; Fallah, Z.; Spiess, K.; Hjortø, G. M.; Pui, A.; Frimurer, T. M.; Rosenkilde, M. M. European Journal of Medicinal Chemistry 2018, 155, 244-254.


Antioxidant mechanism of mitochondria-targeted plastoquinone SkQ1 is suppressed in aglycemic HepG2 cells dependent on oxidative phosphorylation.

Ježek, J.; Engstová, H.; Ježek, P. Biochimica et Biophysica Acta (BBA) – Bioenergetics 2017, 1858, 750-762.


A small-molecule IRF3 agonist functions as an influenza vaccine adjuvant by modulating the antiviral immune response.

Probst, P.; Grigg, J. B.; Wang, M.; Muñoz, E.; Loo, Y.-M.; Ireton, R. C.; Gale, M. Jr.; Iadonato S. P.; Bedard, K. M. Vaccine 2017, 35, 1964-1971.


Identification of novel dual-specificity phosphatase 26 inhibitors by a hybrid virtual screening approach based on pharmacophore and molecular docking.

Ren, J.-X.; Cheng, Z.; Huang, Y.-X.; Zhao, J.-F. et al. Biomedicine & Pharmacotherapy 2017, 89, 376-385.


Computational identification of potent inhibitors for Streptomycin 3″-adenylyltransferase of Serratia marcescens.

Prabhu, D.; Vidhyavathi, R.; Jeyakanthan, J. Microbial Pathogenesis 2017, 103, 94-106.


Chapter 12 - Big Drug Design Mechanisms via Systems Biology and Big Database Mining.

Chen, B.-S.; Li, C.-W. Big Mechanisms in Systems Biology. Big Data Mining, Network Modeling, and Genome-Wide Data Identification 2017, Pages 737-845.


Highly Sensitive and High-Throughput Method for the Analysis of Bisphenol Analogues and Their Halogenated Derivatives in Breast Milk.

Niu, Y., Wang, B., Zhao, Y., Zhang, J., & Shao, B. J. Agric. Food Chem. 2017. 65(48): 10452–10463. DOI:10.1021/acs.jafc.7b04394 

Identification of a Small Molecule Activator for AphB, a LysR-Type Virulence Transcriptional Regulator in Vibrio cholerae.

Britney R. Privett, Maria Pellegrini, Gabriela Kovacikova, Ronald K. Taylor, Karen Skorupski, Dale Mierke, and F. Jon Kull. Biochemistry 2017, 56, 3840-3849.


Structure-Based Discovery of New Antagonist and Biased Agonist Chemotypes for the Kappa Opioid Receptor.

Zhong Zheng, Xi-Ping Huang, Thomas J. Mangano, Rodger Zou, Xin Chen, Saheem A. Zaidi, Bryan L. Roth, Raymond C. Stevens, and Vsevolod Katritch. Journal of Medicinal Chemistry 2017, 60, 3070-3081.


Blockade of Asparagine Endopeptidase Inhibits Cancer Metastasis.

Qi, Q., Obianyo, O., Du, Y., Fu, H., Li, S., & Ye, K. J. Med. Chem. 2017. 60(17): 7244–7255. DOI:10.1021/acs.jmedchem.7b00228


Rapid Chagas Disease Drug Target Discovery Using Directed Evolution in Drug-Sensitive Yeast.

Ottilie, S., Goldgof, G. M., Calvet C. M. et al. ACS Chem Biol. 2017. Feb 17; 12(2):422-434. DOI: 10.1021/acschembio.6b01037


Drug screening to target nuclear orphan receptor NR4A2 for cancer therapeutics.

Komiya, T., Yamamoto, S., Roy, A., McDonald, P., Perez, R. P. Transl. Lung Cancer Res. 2017. 6(5):600-610. DOI: 10.21037/tlcr.2017.07.02


A High-Throughput Screening Strategy to Identify Inhibitors of SSB Protein–Protein Interactions in an Academic Screening Facility.

Voter, A. F., Killoran, M. P., Ananiev, G. E. et al. SLAS Discovery 2017. 23(1): 94-101. DOI: 10.1177/2472555217712001


X-ray Structure and Enzymatic Activity Profile of a Core Papain-like Protease of MERS Coronavirus with utility for structure-based drug design.

Clasman, J., Báez-Santos, Y., Mettelman, R. et al. Sci Rep 2017. 7:40292. DOI: 10.1038/srep40292


Drug Target Discovery Using Designer Drug Sensitive Yeast.

Goldgof, G. M. UC San Diego Electronic Theses and Dissertations 2017.


Fragment-based approach to identify IDO1 inhibitor building blocks.

Coletti, A., Camponeschi, F., Albini, E., et al. Eur. J. Med. Chem. 2017. 141, 169–177. DOI:10.1016/j.ejmech.2017.09.044



Anighoro, A., Pinzi, L., Marverti, G., Bajorath, J., Rastelli, G. Heat shock protein 90 and serine/threonine kinase B-Raf inhibitors have overlapping chemical space. RSC Advances 2017. 7(49), 31069–31074. DOI:10.1039/c7ra05889f


Identification of novel small molecule inhibitors against NS2B/NS3 serine protease from Zika virus.

Lee, H., Ren, J., Nocadello, S., et al. Antiviral Research 2017. 139, 49–58. DOI:10.1016/j.antiviral.2016.12.016


Docking and Virtual Screening in Drug Discovery.

Kontoyianni M. In: Lazar I., Kontoyianni M., Lazar A. (eds) Proteomics for Drug Discovery. Methods in Molecular Biology 2017. Vol 1647, Chapter 18, pp 255-266. Humana Press, New York, NY. DOI 10.1007/978-1-4939-7201-2_18


Tetrazole compounds as calcium channel blockers.

Beswick, P., Gleave, R. J., Hachisu, S., et al. United States Patent 2017. No. US 9,750,719 B2.



Identification of Anti-prion Compounds using a Novel Cellular Assay.

Imberdis, T.; Heeres, J. T.; Yueh, H.; Fang, C.; Zhen, J.; Rich, C. B.; Glicksman, M.; Beeler, A. B.; Harris, D. A. Journal of Biological Chemistry 2016, 291, 26164-26176.


Inhibition of Heat Shock Protein 90 Prevents HIV Rebound

Joshi, P.; Maidji, E.; Stoddart, C. A. Journal of Biological Chemistry 2016, 291, 10332-10346.


Transcriptional analysis of antiviral small molecule therapeutics as agonists of the RLR pathway

Green, R. R.; Wilkins, C.; Pattabhi, S.; Dong, R.; Loo, Y.; Gale, M. Jr. Genomics Data 2016, 7, 290-292.


Discovery of a Selective Aurora A Kinase Inhibitor by Virtual Screening.

Falco Kilchmann, Maria J. Marcaida, Sachin Kotak, Thomas Schick, Silvan D. Boss, Mahendra Awale, Pierre Gönczy, and Jean-Louis Reymond. Journal of Medicinal Chemistry 2016, 59, 7188-7211.


High-Throughput Screening Uncovers Novel Botulinum Neurotoxin Inhibitor Chemotypes.

Kristin M. Bompiani, Dejan Caglič, Michelle C. Krutein, Galit Benoni, Morgan Hrones, Luke L. Lairson, Haiyan Bian, Garry R. Smith, and Tobin J. Dickerson. ACS Combinatorial Science 2016, 18, 461-474.


Design Principles for Fragment Libraries: Maximizing the Value of Learnings from Pharma Fragment-Based Drug Discovery (FBDD) Programs for Use in Academia.

György M. Keseru, Daniel A. Erlanson, György G. Ferenczy, Michael M. Hann, Christopher W. Murray, and Stephen D. Pickett. Journal of Medicinal Chemistry 2016, 59, 8189-8206.


Two Distinctive Binding Modes of Endonuclease Inhibitors to the N-Terminal Region of Influenza Virus Polymerase Acidic Subunit.

Satoshi Fudo, Norio Yamamoto, Michiyoshi Nukaga, Takato Odagiri, Masato Tashiro, and Tyuji Hoshino. Biochemistry 2016, 55, 18, 2646-2660.


Identification of Small Molecule Inhibitors That Block the Toxoplasma gondii Rhoptry Kinase ROP18

Catherine Simpson, Nathaniel G. Jones, Emily A. Hull-Ryde, et al. ACS Infectious Diseases  2016, 2, 194-206.


High throughput selection of novel plant growth regulators: Assessing the translatability of small bioactive molecules from Arabidopsis to crops.

Rodriguez-Furlán, C.; Miranda, G.; Reggiardo, M.; Hicks, G. R.; Norambuena, L. Plant Science 2016, 245, 50-60.


Suppressors of Superoxide-H2O2 Production at Site IQ of Mitochondrial Complex I Protect against Stem Cell Hyperplasia and Ischemia-Reperfusion Injury.

Brand, M. D.;  Goncalves, R. L. C.; Orr, A. L.; Vargas, L., et al. Cell Metabolism 2016, 24, 582-592.


Identification of novel VP35 inhibitors: Virtual screening driven new scaffolds.

Ren, J.-X.; Zhang, R.-T.; Zhang, H.; Cao, X.-S.; Liu, L.-K.; Xie, Y. Biomedicine & Pharmacotherapy 2016, 84, 199-207.


High-throughput screening for the identification of small-molecule inhibitors of the flaviviral protease.

Balasubramanian, A.; Manzano, M.; Teramoto, T.; Pilankatta, R.; Padmanabhan, R. Antiviral Research 2016, 134, 6-16.


Germostatin resistance locus 1 encodes a PHD finger protein involved in auxin-mediated seed dormancy and germination.

Ye, Y., Gong, Z., Lu, X. et al. The Plant Journal 2016. 85: 3–15. DOI: 10.1111/tpj.13086


Selective killing of cancer cells by small molecules targeting heat shock stress response.

Zhang, D., Zhang, B. Biochem. Biophys. Res. Commun.2016. 478(4), 1509–1514. OI:10.1016/j.bbrc.2016.08.108


PS01.32: High Throughput Screening of Small Molecule Inhibitors for Nuclear Receptor Subfamily 4 Group A Member 2 (NR4A2) in Human Cancers.

Yamamoto, S., Komiya, T. Journal of Thoracic Oncology 2016. 11(11), S288–S289. DOI:10.1016/j.jtho.2016.09.067


A novel small molecule, Rosline, inhibits growth and induces caspase-dependent apoptosis in human lung cancer cells A549 through a reactive oxygen species-dependent mechanism.

Zhao, T., Feng, Y., Jin, W., et al. Cell Biol. Int. 2016. 40(6), 686–695. DOI:10.1002/cbin.10606


Fragment-Based Whole Cell Screen Delivers Hits against M. tuberculosis and Non-tuberculous Mycobacteria.

Moreira, W., Lim, J. J., Yeo, S. Y., et al. Front. Microbiol. 2016. 7:1392. OI:10.3389/fmicb.2016.01392


Quinoxaline derivatives as corrosion inhibitors for mild steel in hydrochloric acid medium: Electrochemical and quantum chemical studies.

Olasunkanmi, L. O., Kabanda, M. M., Ebenso, E. E. Physica E: Low Dimens. Syst. Nanostruct. 2016. 76, 109–126. DOI:10.1016/j.physe.2015.10.005


Inhibitors of Non-Homologous End Joining Increase Targeted Construct Integration in Cryptococcus neoformans.

Arras, S. D. M., Fraser, J. A. Chemical PLOS ONE 2016. 11(9), e0163049. DOI:10.1371/journal.pone.0163049


Identification of novel Trypanosoma cruzi prolyl oligopeptidase inhibitors by structure-based virtual screening.

De Almeida, H., Leroux, V., Motta, F. N., et al. J. Comput. Aided Mol. Des. 2016. 30(12), 1165–1174. DOI:10.1007/s10822-016-9985-1


Adsorption and corrosion inhibition properties of N-{n-[1-R-5-(quinoxalin-6-yl)-4,5-dihydropyrazol-3-yl]phenyl}methanesulfonamides on mild steel in 1 M HCl: experimental and theoretical studies.

Olasunkanmi, L. O., Obot, I. B., & Ebenso, E. E. (2016). RSC Advances 2016. 6(90), 86782–86797. DOI:10.1039/c6ra11373g


Structure-Guided Design of IACS-9571, a Selective High-Affinity Dual TRIM24-BRPF1 Bromodomain Inhibitor.

Wylie S. Palmer, Guillaume Poncet-Montange, Gang Liu, et al. Journal of Medicinal Chemistry 2016, 59, 1440-1454.


Structural Insight into NS5 of Zika Virus Leading to the Discovery of MTase Inhibitors.

Stephen, P., Baz, M., Boivin, G., Lin, S.-X. J. Am. Chem. Soc. 2016. 138(50), 16212–16215. DOI:10.1021/jacs.6b10399


Discovery of Protease Inhibitors for New World Alphaviruses: Building in Broad Spectrum Activity Across Sequence Variants and Low Host Off-Target Binding.

Schoeniger, J. S., Negrete, O., Harmon, B. N., et al. Materials of Chemical and Biological Defense Science and Technology Conference 2016. (Conference held May 12-14, 2015 in St. Louis, MO, USA). Web:



Overcoming Chemical, Biological, and Computational Challenges in the Development of Inhibitors Targeting Protein-Protein Interactions

Laraia, L.; McKenzie, G.; Spring, D. R.; Venkitaraman, A. R.; Huggins, D. J. Chemistry & Biology 2015, 22, 689-703.


Virtual screening for the identification of novel inhibitors of Mycobacterium tuberculosis cell wall synthesis: Inhibitors targeting RmlB and RmlC.

Ren, J.-X.; Qian, H.-L.; Huang, Y.-X.; Zhu, N.-Y.; Si, S.-Y.; Xie, Y. Computers in Biology and Medicine 2015, 58, 110-117.


Recent advances in structure-based drug design and virtual screening of VEGFR tyrosine kinase inhibitors

Hoi, P. M.; Li, S.; Vong, C. T.; Tseng, H. H. L; Kwan, Y. W.; Lee, S. M.-Y. Methods 2015, 71, 85-91.


Small-molecule inhibitors of JC polyomavirus infection.

Yatawara, A., Gaidos, G., Rupasinghe, C. N. et al. J Pept Sci. 2015. Mar; 21(3): 236–242. DOI: 10.1002/psc.2731


Harmonization of QSAR Best Practices and Molecular Docking Provides an Efficient Virtual Screening Tool for Discovering New G-Quadruplex Ligands.

Daimel Castillo-González, Jean-Louis Mergny, Aurore De Rache, et al. Journal of Chemical Information and Modeling 2015, 55, 2094-2110.


Identification of Novel d-Aspartate Oxidase Inhibitors by in Silico Screening and Their Functional and Structural Characterization in Vitro.

Masumi Katane, Shota Yamada, Go Kawaguchi, et al. Journal of Medicinal Chemistry 2015, 58, 7328-7340.


Whole Cell Target Engagement Identifies Novel Inhibitors of Mycobacterium tuberculosis Decaprenylphosphoryl-β-d-ribose Oxidase

Sarah M. Batt, Monica Cacho Izquierdo, Julia Castro Pichel, et al. ACS Infectious Diseases 2015, 1, 615-626.


Compounds identified by virtual docking to a tetrameric EGFR extracellular domain can modulate Grb2 internalization.

Ramirez, U. D., Nikonova, A. S., Liu, H. et al. BMC Cancer 2015. 15:436. DOI 10.1186/s12885-015-1415-6


Benzobisthiazoles Represent a Novel Scaffold for Kinase Inhibitors of CLK Family Members.

Prak, K., Kriston-Vizi, J., Chan, A. E., Luft, C., Costa, J. R., Pengo, N., & Ketteler, R. Biochemistry. 2015. DOI: 10.1021/acs.biochem.5b01128.


Identification of New Antifungal Compounds Targeting Thioredoxin Reductase of Paracoccidioides Genus.

Abadio, A. K. R., Kioshima, E. S., Leroux, V., et al. PLOS ONE 2015. 10(11), e0142926. DOI:10.1371/journal.pone.0142926


The Purchasable Chemical Space: A Detailed Picture.

Xavier Lucas, Björn A. Grüning, Stefan Bleher, and Stefan Günther. Journal of Chemical Information and Modeling 2015, 55, 915-924.


Inhibitor Recognition Specificity of MERS-CoV Papain-like Protease May Differ from That of SARS-CoV.

Hyun Lee, Hao Lei, Bernard D. Santarsiero, et al. ACS Chemical Biology 2015, 10, 1456-1465.


Novel Scaffold Fingerprint (SFP): Applications in Scaffold Hopping and Scaffold-Based Selection of Diverse Compounds.

Obdulia Rabal, Fares Ibrahim Amr, and Julen Oyarzabal. Journal of Chemical Information and Modeling 2015, 55, 1-18.


Structure-guided Discovery of a Novel Non-peptide Inhibitor of Dengue Virus NS2B-NS3 Protease.

Li, L., Basavannacharya, C., Chan, K. W. K., et al. Chem. Biol. Drug. Des. 2015. 86(3), 255–264. DOI:10.1111/cbdd.12500


A novel caspase 8 selective small molecule potentiates TRAIL-induced cell death.

Bucur, O., Gaidos, G., Yatawara, A., et al. Sci. Rep. 2015. 5(1), 9893. DOI: 10.1038/srep09893


Suppressors of superoxide production from mitochondrial complex III.

Orr, A. L., Vargas, L., Turk, C. N., et al. Nat. Chem. Biol. 2015. 11(11), 834–836. DOI:10.1038/nchembio.1910


Chemical Data Visualization and Analysis with Incremental Generative Topographic Mapping: Big Data Challenge.

Héléna A. Gaspar, Igor I. Baskin, Gilles Marcou, Dragos Horvath, and Alexandre Varnek. Journal of Chemical Information and Modeling 2015, 55, 84-94.


Identifying Modulators of CXC Receptors 3 and 4 with Tailored Selectivity Using Multi-Target Docking.

Denis Schmidt, Viachaslau Bernat, Regine Brox, Nuska Tschammer, and Peter Kolb. ACS Chemical Biology 2015, 10, 715-724.



Structure of a Dihydroxycoumarin Active-Site Inhibitor in Complex with the RNase H Domain of HIV-1 Reverse Transcriptase and Structure–Activity Analysis of Inhibitor Analogs

Himmel, D. M.;  Myshakina, N. S.; Ilina, T.; Ry, A. V.; Ho, W. C.; Parniak, M. A.; Arnold, E. Journal of Molecular Biology 2014, 426, 2617-2631.


Purification and characterization of the Staphylococcus aureus bacillithiol transferase BstA

Perera, V. R.; Newton, G. L.; Parnell, J. M.; Komives, E. A.; Pogliano, K. Biochimica et Biophysica Acta (BBA) - General Subjects 2014, 1840, 2851-2861.


The orphan nuclear receptor SF-1 is involved in the effect of PCBs, DDT, and DDE on the secretion of steroid hormones and oxytocin from bovine luteal cells during the estrous cycle in vitro.

Mlynarczuk, J.; Wrobel, M. H.; Kotwica, J. Theriogenology 2014, 81, 877-886.


Which Three-Dimensional Characteristics Make Efficient Inhibitors of Protein–Protein Interactions?

Mélaine A. Kuenemann, Laura M. L. Bourbon, Céline M. Labbé, Bruno O. Villoutreix, and Olivier Sperandio. Journal of Chemical Information and Modeling 2014, 54, 11, 3067-3079.

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Discovery of Small-Molecule Inhibitors Selectively Targeting the DNA-Binding Domain of the Human Androgen Receptor

Huifang Li, Fuqiang Ban, Kush Dalal, Eric Leblanc, et al. Journal of Medicinal Chemistry 2014, 57, 6458-6467.


Accelerated Discovery of Novel Benzodiazepine Ligands by Experiment-Guided Virtual Screening.

Simon J. Middendorp, Roshan Puthenkalam, Roland Baur, Margot Ernst, and Erwin Sigel. ACS Chemical Biology 2014, 9, 1854-1859.


Identification of shikimate kinase inhibitors among anti-Mycobacterium tuberculosis compounds by LC-MS

Simithy, J.; Reeve, N.; Hobrath, J. V.; Reynolds, R. C.; Calderón, A. I. Tuberculosis 2014, 94, 152-158.


Development of a vaginal delivery film containing EFdA, a novel anti-HIV nucleoside reverse transcriptase inhibitor.

Zhang, W.; Parniak, M. A.; Sarafianos, S. G.; Cost, M. R.; Rohan, L. C. International Journal of Pharmaceutics 2014, 461, 203-213.


Small Molecule Inhibition of the Na+/H+ Exchange Regulatory Factor 1 and Parathyroid Hormone 1 Receptor Interaction.

Fitzpatrick, J. M., Pellegrini, M., Cushing, P. R., & Mierke, D. F. Biochemistry 2014. 53(37): 5916–5922. DOI:10.1021/bi500368k


Identification of Novel Serotonin Transporter Compounds by Virtual Screening.

Gabrielsen, M., Kurczab, R., Siwek, A., et al. J. Chem. Inf. Model. 2014. 54(3): 933–943. DOI:10.1021/ci400742s


Dynamic and Multi-Pharmacophore Modeling for Designing Polo-Box Domain Inhibitors.

Sakkiah, S.; Senese, S.; Yang, Q.; Lee, K. W.; Torres, J. Z. PLoS ONE 2014. 9(7): e101405 (Supporting Information). DOI:10.1371/journal.pone.0101405


Unique Functional and Structural Properties of the LRRK2Protein ATP-binding Pocket.

Liu, Z.; Galemmo, R. A., Fraser, K. B. et al. The Journal of Biological Chemistry. 2014. 289, 47, 2937–32951. DOI: 10.1074/jbc.M114.602318


Computational and experimental prediction of human C-type lectin receptor druggability.

Aretz, J.; Wamhoff, E.-C.; Hanske J. et al. Frontiers in Immunology. 2014.



Involvement of the orphan nuclear receptor SF-1 in the effect of PCBs, DDT and DDE on the secretion of steroid hormones and oxytocin from bovine granulosa cells.

Mlynarczuk, J.; Wrobel, M. H.; Ziolkowska, A.; Kotwica, J. Animal Reproduction Science 2013, 143, 30-37.


Structure-based discovery of antagonists for GluN3-containing N-methyl-d-aspartate receptors.

Kvist, T.; Greenwood, J. R.; Hansen, K. B.; Traynelis, S. F.; Bräuner-Osborne, H. Neuropharmacology 2013, 75, 324-336.


Crystal Structure of the Plasmodium falciparum Thioredoxin Reductase–Thioredoxin Complex.

Fritz-Wolf, K.; Jortzik, E.; Stumpf, M.; Preuss, J.; Iozef, R.; Rahlfs, S.; Becker, K. Journal of Molecular Biology 2013, 425, 3446-3460.


Integrating Intramolecular Hydrogen Bonding (IMHB) Considerations in Drug Discovery Using ΔlogP As a Tool.

Marina Shalaeva, Giulia Caron, Yuriy A. Abramov, et al. Journal of Medicinal Chemistry 2013, 56, 12, 4870-4879.


Discovery of Novel, Induced-Pocket Binding Oxazolidinones as Potent, Selective, and Orally Bioavailable Tankyrase Inhibitors.

Howard Bregman, Nagasree Chakka, Angel Guzman-Perez, et al. Journal of Medicinal Chemistry 2013, 56, 4320-4342.


Identification of Substituted Pyrimido[5,4-b]indoles as Selective Toll-Like Receptor 4 Ligands.

Michael Chan, Tomoko Hayashi, Richard D. Mathewson, et al. Journal of Medicinal Chemistry 2013, 56, 4206-4223.


Scaffold-Focused Virtual Screening: Prospective Application to the Discovery of TTK Inhibitors.

Langdon, S. R., Westwood, I. M., van Montfort, R. L. M., Brown, N., & Blagg, J. J. Chem. Inf. Model. 2013. 53(5): 1100–1112. DOI:10.1021/ci400100c 


Synthetic Inhibitors of Bacterial Cell Division Targeting the GTP-Binding Site of FtsZ.

Ruiz-Avila, L. B., Huecas, S., Artola, M., et al. ACS Chem. Biol. 2013. 8(9): 2072–2083. DOI:10.1021/cb400208z


Virtual Screening Strategies in Drug Discovery: A Critical Review.

Lavecchia, A., & Giovanni, C. Curr. Med. Chem. 2013, 20(23): 2839–2860. DOI:10.2174/09298673113209990001


Identification of aldehyde dehydrogenase 1A1 modulators using virtual screening.

Vinayaka Kotraiah, Diego Pallares, Deanna Toema et al. J. of Enzyme Inhibition and Med. Chem. 2013. 28, 3, 489-494. DOI:10.3109/14756366.2011.653353


A colorimetric assay optimization for high-throughput screening of dihydroorotase by detecting ureido groups.

Rice, A. J.; Truong, L.; Johnson, M. E.; Lee, H. Analytical Biochemistry 2013, 441, 87-94.


Synthesis and Structure Activity Relationship of Tetrahydroisoquinoline-Based Potentiators of GluN2C and GluN2D Containing N-Methyl-d-aspartate Receptors.

Rose M. Santangelo Freel, Kevin K. Ogden, Katie L. Strong, Alpa Khatri, Kathryn M. Chepiga, Henrik S. Jensen, Stephen F. Traynelis, and Dennis C. Liotta. Journal of Medicinal Chemistry 2013, 56, 5351-5381.


Small Molecule Screen Reveals Regulation of Survival Motor Neuron Protein Abundance by Ras Proteins.

Reka R. Letso, Andras J. Bauer, Mitchell R. Lunn, Wan Seok Yang, and Brent R. Stockwell. ACS Chemical Biology 2013, 8, 914-922.


Identification of Novel d-Amino Acid Oxidase Inhibitors by in Silico Screening and Their Functional Characterization in Vitro.

Masumi Katane, Naoko Osaka, Satsuki Matsuda, et al. Journal of Medicinal Chemistry 2013, 56, 1894-1907.


Broad Coverage of Commercially Available Lead-like Screening Space with Fewer than 350,000 Compounds.

Jonathan B. Baell. Journal of Chemical Information and Modeling 2013, 53, 39-55.


Identification of a small molecule that induces ATG5-and-cathepsin-l-dependent cell death and modulates polyglutamine toxicity.

Varma, H.; Gangadhar, N. M.; Letso, R. R.; Wolpaw, A. J.; Sriramaratnam, R.; Stockwell, B. R. Experimental Cell Research 2013, 319, 1759-1773.


In silico screening for compounds that match the pharmacophore of omega-hexatoxin-Hv1a leads to discovery and optimization of a novel class of insecticides.

Tedford, H. W.; Steinbaugh, B. A.; Bao, L.; Tait, B. D.; Tempczyk-Russell, A.; Smith, W.; Benzon, G. L.; Finkenbinder, C. A.; Kennedy, R. M. Pesticide Biochemistry and Physiology 2013, 106, 124-140.


Mitigation of radiation injury by selective stimulation of the LPA2 receptor.

Kiss, G. N.; Lee, S.-C.; Fells, J. A.; Liu, J.; Valentine, W. J.; Fujiwara, Y.; Thompson, K. E.; Yates, C. R.; Sümegi, B.; Tigyi, G. Biochimica et Biophysica Acta (BBA) - Molecular and Cell Biology of Lipids 2013, 1831, 117-125.



Identification of Biologically Active PDE11-Selective Inhibitors Using a Yeast-Based High-Throughput Screen

Ceyhan, O.; Birsoy, K.; Hoffman, C. S. Chemistry & Biology 2012, 19, 155-163.


Structure based virtual screening for discovery of novel human neutrophil elastase inhibitors.

Lucas, S. D.; Gonçalves, L. M.; Cardote, T. A. F.; Correia, H. F.; Moreira, R.; Guedes, R. C. Med. Chem. Commun. 2012, 3, 1299-1304.


Rhodanine carboxylic acids as novel inhibitors of histoneacetyltransferases.

Furdas, S. D.; Shekfeh, S.; Kannan, S.; Sippl, W.; Jung, M. Med. Chem. Commun. 2012, 3, 305-311.


Virtual Fragment Screening: Discovery of Histamine H3 Receptor Ligands Using Ligand-Based and Protein-Based Molecular Fingerprints.

Francesco Sirci, Enade P. Istyastono, Henry F. Vischer, et al. Journal of Chemical Information and Modeling 2012, 52, 3308-3324.


ToxAlerts: A Web Server of Structural Alerts for Toxic Chemicals and Compounds with Potential Adverse Reactions.

Iurii Sushko, Elena Salmina, Vladimir A. Potemkin, et al. Journal of Chemical Information and Modeling 2012, 52, 2310-2316.


Novel 2-amino-isofla­vones exhibit aryl hydrocarbon receptor agonist or antagonist activity in a species/cell-specific context.

Wall, R. J.; He, G.; Denison, M. S. et al. Toxicology.2012. 297, 1–3, 26–33.

Small-Molecule Inhibitors of Bacterial AddAB and RecBCD Helicase-Nuclease DNA Repair Enzymes.

Amundsen, S. K.; Timothy Spicer, Ahmet C. Karabulut et al. ACS Chem. Biol. 2012. 7, 5, 879–891.


Allostery and the dynamic oligomerization of porphobilinogen synthase.

Jaffe, E. K.; Lawrence, S. H. Archives of Biochemistry and Biophysics. 2012. 519, 144-153. DOI:


Discovery of the First Irreversible Small Molecule Inhibitors of the Interaction between the Vitamin D Receptor and Coactivators.

Premchendar Nandhikonda, Wen Z. Lynt, Megan M. McCallum, et al. Journal of Medicinal Chemistry 2012, 55, 4640-4651.


Identification of New Antileishmanial Leads from Hits Obtained byHigh-Throughput Screening.

Zhu, X.; Pandharkar, T.; Werbovetz, K. ASM Journal. 2012. 56, 3, 1182-1189 DOI:


Reducing agents affect inhibitory activities of compounds: Resultsfrom multiple drug targets.

Lee, H.; Torres, J.; Truong L. Analytical Biochemistry. 2012. 423, 1, 46-53. doi:10.1016/j.ab.2012.01.006


In-Silico Feasibility of Novel Biodegradation Pathways For1-Naphthyl Methylcarbamate.

D. Jaimini,D.; Shabnam, A.A.; Sarka C. American-Eurasian Journal of Toxicological Sciences. 2012. 4, 2, 89-93.


Isoflavone Agonists of IRF-3 Dependent Signaling Have AntiviralActivity against RNA Viruses.

Bedard, K. M.; Wang M. L.; Proll, S. C.; Loo Y-M. et al. J. of Virology. 2012. 86,13, 7334-7344. doi: 10.1128/JVI.06867-11


Identification of novel molecular scaffolds for the design of MMP-13 inhibitors: A first round of lead optimization.

La Pietra, V.; Marinelli, L.; Cosconati, S.; Di Levac, F. S.; et al. European J. of Med. Chem. 2012. 47,143-152. doi:10.1016/j.ejmech.2011.10.035

Dual Dehydrosqualene/Squalene Synthase Inhibitors: Leads for InnateImmune System-Based Therapeutics. ChemMedChem Communications.

Lin, F-Y.; Zhang,Y.; Hensler M. et al. 2012. 7, 4,561-564. DOI: 10.1002/cmdc.201100589.



The effects of RNase H inhibitors and nevirapine on the susceptibility of HIV-1 to AZT and 3TC.

Davisa, C. A.; Parniak, M. A.; Hughes, S. H. Virology 2011, 419, 64-71.


Chapter Nine - Practical Aspects of NMR-Based Fragment Screening.

Lepre, C. A. Methods in Enzymology 2011, 493, 219-239.


Rational Methods for the Selection of Diverse Screening Compounds.

Huggins, D. J., Venkitaraman, A. R., & Spring, D. R. ACS Chem. Biol. 2011. 6(3): 208–217. DOI:10.1021/cb100420r


New Family of Biuret Hydrolases Involved in s-Triazine Ring Metabolism.

Stephan M. Cameron, Katharina Durchschein, Jack E. Richman, Michael J. Sadowsky, and Lawrence P. Wackett. ACS Catalysis 2011, 1, 1075-1082.



Identification of Alternative Binding Sites for Inhibitors of HIV-1 Ribonuclease H Through Comparative Analysis of Virtual Enrichment Studies.

Anthony K. Felts, Krystal LaBarge, Joseph D. Bauman, et al. Journal of Chemical Information and Modeling 2011, 51, 1986-1998.


Mechanism for Noncompetitive Inhibition by Novel GluN2C/D N-Methyl-D-aspartate Receptor Subunit-Selective Modulators.

Acker, T. M.; Yuan, H.; Hansen K. B. et al. Molecular Pharmacology. 2011. 80, 5, 782-795. doi: 10.1124/mol.111.073239


High throughput screening of a library based on kinase inhibitor scaffolds against Mycobacterium tuberculosis H37Rv.

Reynolds, R. C.; Ananthan S.; Faaleolea E. et al. Tuberculosis. 2011. 92, 1, 72-83. doi:10.1016/


Integrated Dataset of Screening Hits against Multiple Neglected Disease Pathogens.

Nwaka, S.; Besson, D.; Ramirez B. et al. PLoSNeglected Tropical Diseases. 2011. DOI: 10.1371/journal.pntd.0001412


Stat3 signaling in acute myeloid leukemia: ligand-dependent and –independent activation and induction of apoptosis by a novel small- molecule Stat3 inhibitor.

Redell, M. S.; Ruiz, M. J.; Alonzo T. A. et al. Blood J. 2011. 117, 21, 5701-5709. DOI:


Elucidation of common pharmacophores from analysis of targeted metabolites transported by the multispecific drug transporter — Organic anion transporter (Oat1).

Kouznetsova, V. L.; Tsigelny, I. F.; Nagle M. A. Bioorganic & Medicinal Chemistry. 2011. 19, 11, 3320-3340. doi:10.1016/j.bmc.2011.04.045


Structure of a Burkholderia pseudomallei immunophilin-inhibitor complex.

Norville, I. H.; O’Shea, K.; Sarkar-Tyson M. et al. Biochemical J. 2011. 437, 3, 413-422. DOI: 10.1042/BJ20110345


A Novel Benzodioxole-Containing Inhibitor of Toxoplasma gondii Growth Alters the Parasite Cell Cycle. Antimicrobial Agents And Chemotherapy.

Kamau, E.; Meehan, T.; Lavine M. D. et al. 2011. 55, 12, 5438-5451. doi: 10.1128/AAC.00455-11



Fragment library design: efficiently hunting drugs in chemical space.

Boyd, S. M.; de Kloe, G. E. Drug Discovery Today: Technologies 2010, 7, e173-e180.


Discovery of Potent and Selective Inhibitors of Trypanosoma brucei Ornithine Decarboxylase.

Smithson, D. C.; Lee, J.; Shelat, A. A.; Phillips, M. A.; Guy, R. K. Journal of Biological Chemistry 2010, 285, 16771-16781.


Novel Inhibitors of Dengue Virus Methyltransferase: Discovery by in Vitro-Driven Virtual Screening on a Desktop Computer Grid.

Michael Podvinec, Siew Pheng Lim, Tobias Schmidt, et al. Journal of Medicinal Chemistry 2010, 53, 1483-1495.


Identification and Characterization of the First Small Molecule Inhibitor of MDMX

Reed, D.; Shen, Y.; Shelat, A. A.; Arnold, L. A.; Ferreira, A. M.; Zhu, F., et al. Journal of Biological Chemistry 2010, 285, 10786-10796.


Identification of small-molecule inhibitors of ricin and shiga toxin using a cell-based high-throughput screen.

Wahome, P. G.; Bai, Y.; Neal, L. M.; Robertus, J. D.; Mantis, N. J. Toxicon 2010, 56, 313-323.


Drug- and Lead-likeness, Target Class, and Molecular Diversity Analysis of 7.9 Million Commercially Available Organic Compounds Provided by 29 Suppliers.

Chuprina, A., Lukin, O., Demoiseaux, R., Buzko, A., & Shivanyuk, A. J. Chem. Inf. Model. 2010. 50(4): 470–479. DOI:10.1021/ci900464s


Identification of small molecule inhibitors of pyruvate kinase M2.

Heiden, M. G. V.; Christofk, H. R.; Schuman, E.; Subtelny, A. O.; Sharfi, H.; Harlow, E. E.; Xian, J.; Cantley, L. C. Biochemical Pharmacology. 2010. 79, 8, 1118-1124. doi:10.1016/j.bcp.2009.12.003


CoCoCo: a free suite of multiconformational chemical databases for high-throughput virtual screening purposes.

Rio, A. D.; Moura Barbosa, A. J.; Caporuscio F.; Mangiatordi G. F. MolecularBioSystems. 2010. 11, 2122–2128. DOI:


Toward the Rational Design of p53-Stabilizing Drugs: Probing the Surface of the Oncogenic Y220C Mutant.

Basse, N.; Kaar, J. L.; Settanni, G.; Joerger, A. C.; Rutherford, T. J.; Fersht, A. R. Chemistry & Biology 2010, 17, 46-56.


PARP-1 inhibition does not restore oxidant-mediated reduction in SIRT1 activity.

Caito, S.; Hwang, J.-W.; Chung, S.; Yao, H.; Sundar, I. K.; Rahman, I. Biochemical and Biophysical Research Communications 2010, 392, 264-270.


A subunit-selective potentiator of NR2C- and NR2D-containing NM DA receptors.

Mullasseril, P.; Hansen, K. B. Vanceet K. M. al. Nature Communications. 2010. doi:10.1038/ncomms1085


Identification of a New Series of STAT3 Inhibitors by Virtual Screening.

Matsuno, K.; Masuda, Y.; Ueharaet Y. al. ACS Medicinal Chemistry Letters. 2010. 1, 8, 371-375.


Pseudomonas aeruginosa porphobilinogen synthase assembly state regulators: hit discovery and initial SAR studies

Reitz, A. B.; Ramirez, U. D.; Stith, L.; Du, Y.; Smith, G. R.; Jaffe E. K. Arkivoc. 2010. 175-188.


Pharmacophore modeling and virtual screening studies for new VEGFR-2 kinase inhibitors.

Lee, K.; Jeong, Ki-W.; Lee Y. et al. European J. of Med. Chemistry. 2010. 45, 11, 5420-5427. doi:10.1016/j.ejmech.2010.09.002



Small-World Phenomena in Chemical Library Networks: Application to Fragment-Based Drug Discovery.

Tanaka, N.; Ohno, K.; Tatsuya N. et al. J. Chem. Inf. Model. 2009. 49, 12, 2677-2686. DOI: 10.1021/ci900123v


A road less traveled by: Exploring a decade of Ellman chemistry.

Shelat, A. A.; Guy R. K. Bioorganic & Medicinal Chemistry. 2009. 17, 3, 1088-1093. doi:10.1016/j.bmc.2008.02.087


Allosteric Inhibition of Human Porphobilinogen Synthase.

Lawrence, S. H.; Ramirez, U. D.; Selwood, T.; Stith, L.; Jaffe, E. K. Journal of Biological Chemistry 2009, 284, 35807-35817.


Tandem Application of Virtual Screening and NMR Experiments in the Discovery of Brand New DNA Quadruplex Groove Binders.

Cosconati, S.; Marinelli, L.; Trotta R. et al. J. Am. Chem. Soc. 2009. 131, 45, 16336-16337. DOI: 10.1021/ja9063662


Effects of detergents on the West Nile virus protease activity.

Ezgimen, M. D., Mueller, N. H.; Teramotoet T. al. Bioorganic & Medicinal Chemistry. 2009. 17, 3278-3282. doi:10.1016/j.bmc.2009.03.050



Synthetic Lethal Screening Identifies Compounds Activating Iron-Dependent, Nonapoptotic Cell Death in Oncogenic-RAS-Harboring Cancer Cells.

Yang, W. S.; Stockwell, B. R. Chemistry & Biology 2008, 15, 234-245.


Synthesis of small molecule inhibitors of the orphan nuclear receptor steroidogenic factor-1 (NR5A1) based on isoquinolinone scaffolds.

Roth, J.; Madoux, F.; Hodder, P.; Roush W. R. Bioorganic & Medicinal Chemistry Letters. 2008. 18, 2628–2632. DOI:


Discovery of Novel Human Histamine H4 Receptor Ligands by Large-Scale Structure-Based Virtual Screening.

Róbert Kiss, Béla Kiss, Árpád Könczöl, Ferenc Szalai, et al. Journal of Medicinal Chemistry 2008, 51, 3145-3153.


Identification of Plasmodium falciparum Spermidine Synthase Active Site Binders through Structure-Based Virtual Screening.

Micael Jacobsson, Magnus Gäredal, Johan Schultz, and Anders Karlén. Journal of Medicinal Chemistry 2008, 51, 2777-2786.


Aryl Acid Adenylating Enzymes Involved in Siderophore Biosynthesis: Fluorescence Polarization Assay, Ligand Specificity, and Discovery of Non-nucleoside Inhibitors via High-Throughput Screening.

Neres, J.; Wilson, D. J.: Celia, L.; Beck B. J.; Aldrich, C. C. Biochemistry. 2008. 47, 11735–11749 DOI:


Small-molecule inhibitors of phosphatidylcholine transfer protein/StarD2identified by high-throughput screening.

Wagle, N.; Xian, J.; Shishova, E. Y. et al. Analytical Biochemistry. 2008. 383, 1, 85-92. DOI:


Shape Shifting Leads to Small-Molecule Allosteric Drug Discovery.

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Concept of Combinatorial De Novo Design ofDrug-like Molecules by Particle Swarm Optimization.

Hartenfeller, M.; Proschak, E.; Schuller, A.; Schneider, G. Chem Bio. Drug. 2008. 72, 1, 16-26. DOI: 10.1111/j.1747-0285.2008.00672.x


Highly Efficient Carbazole-π-Dimesitylborane Bipolar Fluorophores for Nondoped Blue Organic Light-Emitting Diodes.

Lin, Sh.-L.; Chan, Li-H.; Lee R.-H. et al. Advanced Materials Communications. 2008. 20, 20, 3947-3952. DOI: 10.1002/adma.200801023


Nuclear Magnetic Resonance Fragment-Based Identification of Novel FKBP12 Inhibitors.

Stebbins, J. L., Zhang, Z., Chen, J., et al. J. Med. Chem. 2007. 50(26): 6607–6617. DOI:10.1021/jm0707424



A Fast Clustering Algorithm for Analyzing Highly Similar Compounds of Very Large Libraries.

Weizhong Li. Journal of Chemical Information and Modeling 2006, 46, 1919-1923.


Structure-Based Pharmacophore Design and Virtual Screening for Novel Angiotensin Converting Enzyme 2 Inhibitors.

Monika Rella, Christopher A. Rushworth, Jodie L. Guy, Anthony J. Turner, Thierry Langer, and Richard M. Jackson. Journal of Chemical Information and Modeling 2006, 46, 708-716. 

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