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:


Leiden Academic Centre for Drug Research, Leiden University, Leiden, The Netherlands; Uppsala University, Uppsala, Sweden; Janssen Research & Development, Beerse, Belgium. Burggraaff, L., Lenselink, E. B., Jespers, W., et al. Successive Statistical and Structure-Based Modeling to Identify Chemically Novel Kinase Inhibitors. J. Chem. Inf. Model. 2020. 60(9): 4283–4295. DOI:10.1021/acs.jcim.9b01204

Merck & Co., Inc., Rahway, New Jersey, United States; Columbia University, New York, United States. Lehnherr, D., Lam, Y., Nicastri, M. C., et al. Electrochemical Synthesis of Hindered Primary and Secondary Amines via Proton-Coupled Electron Transfer.J. Am. Chem. Soc. 2020. 142(1): 468–478 (Supporting Information). DOI:10.1021/jacs.9b10870 

McMaster University, Hamilton, Ontario, Canada; University of Texas Medical Branch, Galveston, Texas, United States; Heriot-Watt University, Edinburgh, United Kingdom. Shao, H., Mohamed, H., Boulton, S., et al. Mechanism of Action of an EPAC1-Selective Competitive Partial Agonist. J. Med. Chem. 2020. 63(9): 4762–4775. DOI:10.1021/acs.jmedchem.9b02151

Georgia State University, Atlanta, GA, USA; Microbiotix Inc, Worcester, MA, USA; Galveston National Laboratory, University of Texas Medical Branch at Galveston, TX, USA; Washington University School of Medicine, St Louis, MO, USA. Edwards, M. R., Liu, G., De, S. et al. Small molecule compounds that inhibit antioxidant response gene expression in an inducer-dependent manner. ACS Infect. Dis. 2020. 6(3), 489-502. DOI: 10.1021/acsinfecdis.9b00416

King Faisal University, Al-Ahsa, Saudi Arabia; Kafrelsheikh University, Kafrelsheikh, Egypt; Institute of Medical Science, The University of Tokyo, Japan; Gifu University, Gifu, Japan; Hallym University College of Medicine, Chuncheon, Republic of Korea. Kandeel, M., Yamamoto, M., Al-Taher, A. et al. Small Molecule Inhibitors of Middle East Respiratory Syndrome Coronavirus Fusion by Targeting Cavities on Heptad Repeat Trimers. Biomol. Ther. 2020. DOI: 10.4062/biomolther.2019.202

Université de Paris, Paris, France; Université de Montréal, Montreal, QC, Canada. Alexander, R.A., Lot, I., Saha, K. et al. Beta-arrestins operate an on/off control switch for focal adhesion kinase activity. Cell. Mol. Life Sci. 2020. DOI: 10.1007/s00018-020-03471-5

Inserm, Paris, France; Institut Pasteur, Unité de Bioinformatique Structurale, CNRS, Paris, France; IPC Drug Discovery Platform, Institut Paoli-Calmettes, Marseille, France; Institut Paoli-Calmettes, Aix-Marseille Univ, Marseille, France; Université de Paris, France; Université d’Orléans, France; Université de Lille, Institut Pasteur de Lille, France. Bosc, N., Muller, C., Hoffer L., et al.Fr-PPIChem: An Academic Compound Library Dedicated to Protein–Protein Interactions. ACS Chem. Biol2020, 15, 6, 1566–1574. DOI: 10.1021/acschembio.0c00179

Third Military Medical University, Chongqing, China; University of Southern California, Los Angeles, CA, USA; University of California, Irvine, CA, USA. Xiang, L. X., Ran, Q., Chen, L., et al. CR6-interacting factor-1 contributes to osteoclastogenesis by inducing receptor activator of nuclear factor κB ligand after radiation. World J Stem Cells 2020. 12(3): 222-240 DOI: 10.4252/wjsc.v12.i3.222

Liaocheng University, Liaocheng, China; Institute of Medicinal Plant Development, Chinese Academy of Medical Science & Peking Union Medical College, Beijing, China; Northwest Normal University, Lanzhou, China. Ren, J.-X., Zhang, R.-T., Zhang, H. Identifying Novel ATX Inhibitors via Combinatory Virtual Screening Using Crystallography-Derived Pharmacophore Modelling, Docking Study, and QSAR Analysis. Molecules 2020. 25(5), 1107. DOI:10.3390/molecules25051107

Center for Computational Biology and Department of Molecular Biosciences, University of Kansas, Lawrence, KS, USA. Wang, J., Bhattarai, A., Ahmad, W. I., et al. Computer-aided GPCR drug discovery. In: Beata Jastrzebska, B., Park, P.S.H. (eds) GPCRs: Structure, Function, and Drug Discovery 2020. Chapter 15, 283–293. DOI:10.1016/b978-0-12-816228-6.00015-5

The Johns Hopkins University, Baltimore, MD, USA. Xing, M. M. TERT promoter mutations in cancer. United States Patent 2020. No. US 10,544,464 B2.

University of Toronto, Canada; Max Planck Institute of Molecular Cell Biology and Genetics, Dresden, Germany; SPARC BioCentre, The Hospital for Sick Children, Toronto, Ontario, Canada; Utrecht University, Netherlands; Drug Discovery Program, Ontario Institute for Cancer Research, Canada; Yale University, New Haven, CT, USA; Network Biology Collaborative Centre, Lunenfeld-Tanenbaum Research Institute, Mount Sinai Hospital, Toronto, Ontario, Canada; University of Perugia, Italy; Peter Gilgan Centre for Research and Learning, Hospital for Sick Children, Toronto, Ontario, Canada; Clinical Hospital Centre Zagreb, University of Zagreb, Croatia; Princess Margaret Cancer Centre, University Health Network, Toronto, Ontario, Canada; Mediterranean Institute for Life Sciences, Split, Croatia. Saraon, P., Snider, J., Kalaidzidis, Y. et al. A drug discovery platform to identify compounds that inhibit EGFR triple mutants. Nat. Chem. Biol. 2020. 16:577–586. DOI: 10.1038/s41589-020-0484-2



Novartis Institutes for Biomedical Research, Global Discovery Chemistry, Basel, Switzerland.Dalvit, C., & Vulpetti, A. Ligand-based Fluorine NMR Screening: Principles and Applications in Drug Discovery Projects. J. Med. Chem. 2019. 62(5): 2218–2244.DOI:10.1021/acs.jmedchem.8b01210

State University of Maringá, Maringá, Brazil; Institute of Biological Sciences, University of Brasília, Brazil; LORIA, Lorraine University, Nancy, France. Rodrigues-Vendramini, F. A. V., Faria, D. R, Arita, G. S. et al. Antifungal activity of two oxadiazole compounds for the paracoccidioidomycosis treatment. PLoS Negl Trop Dis 2019. 13(6): e0007441. DOI: 10.1371/journal.pntd.0007441

University of California, Los Angeles, California, USA. Xia, X., Lo, Y. C., Gholkar, A. A. et al. Leukemia Cell Cycle Chemical Profiling Identifies the G2-Phase Leukemia Specific Inhibitor Leusin1. ACS Chem. Biol. 2019. 14(5):994−1001. DOI: 10.1021/acschembio.9b00173

Icahn School of Medicine at Mount Sinai, New York, USA. Dahl, R., Lee, A. Y., Kho, C., Hajjar, R. J. Benzothiazole or Benzoxazole Compounds as Sumo Activators. United States Patent 2019. No. US 10,501,453 B2.

AGFA-GEVAERT, Mortsel, BE, USA. Steenackers, M., Loccufier, J., Goethals, F., Petton, L. Laser Markable Compositions, Materials and Documents. United States Patent 2019. No. US 10,286,707 B2.

University of Illinois at Chicago, Illinois, USA; St. Jude Children's Research Hospital, Memphis, Tennessee, USA; University of Chicago, Illinois, USA. Lee, H., Boyle-Vavra, S., Ren, J., et al. Identification of small molecules exhibiting oxacillin synergy through a novel assay for inhibition of vraTSR expression in methicillin resistant Staphylococcus aureus. Antimicrob. Agents Chemother. 2019. 63:e02593-18. DOI:10.1128/aac.02593-18

Northeast Normal University, Changchun, China; Shandong University, Qingdao, China; Sun Yat-Sen memorial hospital, Sun Yat-Sen University, Zhongshan,China. Song, Q., Liu, T., Liu, Y., et al. An improved protocol for the virtual screening discovery of novel histone deacetylase inhibitors. Chem. Pharm. Bull. 2019. 67(10): 1076-1081. DOI:10.1248/cpb.c19-00321

Indian Institute of Technology Mandi, Himachal Pradesh, India; Alagappa University, Karaikudi, Tamil Nadu, India; University of South Florida, Tampa, Florida, USA; Institute for Biological Instrumentation, Russian Academy of Sciences, Pushchino, Moscow Region, Russia. Kumar, D., Aarthy, M., Kumar, P., et al. Targeting the NTPase site of Zika virus NS3 helicase for inhibitor discovery. J. Biomol. Struct. Dyn. 2019. DOI:10.1080/07391102.2019.1689851

Universidade Estadual de Maringá, Maringá, Brazil; Universidade Do Estado de Mato Grosso, Nova Mutum, Brazil; Universidade de Brasília, Brasília, Brazil; LORIA, Lorraine University, Nancy, France. Kioshima, E. S., Shinobu-Mesquita, C. S., Abadio, A. K. R., et al. Selection of potential anti-adhesion drugs by in silico approaches targeted to ALS3 from Candida albicans. Biotechnol. Lett. 2019. 41, 1391–1401. DOI:10.1007/s10529-019-02747-6

Shri Mata Vaishno Devi University, Kakryal, Katra, Jammu and Kashmir, India; Sher e Kashmir University of Agricultural Sciences and Technology, Chatha-Jammu, Jammu and Kashmir, India. Hakeem, S., Singh, I., Sharma, P., Verma, V., & Chandra, R. in silico screening and molecular dynamics simulations study to identify novel potent inhibitors against Mycobacterium tuberculosis DnaG primase. Acta Tropica 2019. 105154. DOI:10.1016/j.actatropica.2019.105154

TRIA Bioscience Corp, Seattle, WA, USA. Zeigler, D. F., Roque, R., Clegg, C. H. Optimization of a multivalent peptide vaccine for nicotine addiction. Vaccine 2019. 37(12): 1584-1590. DOI:10.1016/j.vaccine.2019.02.003

Beijing Key Laboratory of Antimicrobial Agents, Institute of Medicinal Biotechnology, Peking Union Medical College and Chinese Academy of Medical Sciences, Beijing, China; Florida State University, Tallahassee, FL, USA. Li, Y., Sun, H., Zhu, X., et al. Identification of New Antifungal Agents Targeting Chitin Synthesis by a Chemical-Genetic Method. Molecules 2019. 24(17), 3155. DOI:10.3390/molecules24173155

Drexel University, Philadelphia, PA, USA. Mazin, A. V. Inhibitors of RAD52 recombination protein and methods using same. United States Patent 2019. No. US 10,442,817 B2.



National Center for Advancing Translational Sciences, National Institutes of Health, Rockville, Maryland, United States; Harvey Mudd College, Claremont, California, United States; Temple University, Philadelphia, Pennsylvania, United States; Indiana University, Bloomington, Indiana, United States; Stanford University, Stanford, California, United States; et al.Kearney, S. E., Zahoránszky-Kőhalmi, G., Brimacombe, K. R., et al. Canvass: A Crowd-Sourced, Natural-Product Screening Library for Exploring Biological Space. ACS Cent. Sci. 2018. 4(12): 1727–1741. DOI:10.1021/acscentsci.8b00747

Griffith Institute for Drug Discovery, Griffith University, Nathan, Queensland, Australia; University of Washington, Seattle, Washington, United States; Structural Genomics Consortium, University of Toronto, Toronto, Ontario, Canada. Vu, H., Pedro, L., Mak, T., et al. Fragment-Based Screening of a Natural Product Library against 62 Potential Malaria Drug Targets Employing Native Mass Spectrometry. ACS Infect. Dis. 2018. 4(4): 431–444. DOI:10.1021/acsinfecdis.7b00197

Alagappa University, Karaikudi, Tamil Nadu, India. Suryanarayanan, V., Rajavel, T., Devi, K. P., & Singh, S. K. Structure based identification and biological evaluation of novel and potent inhibitors of PCAF catalytic domain. Int. J. Biol. Macromol. 2018. 120 A, 823-834. DOI:10.1016/j.ijbiomac.2018.08.052

University of Oklahoma Health Sciences Center, Oklahoma City, USA; Columbia University, New York, USA; Albany College of Pharmacy and Health Sciences, Albany, NY, USA. Shin, Y., Moiseyev, G., Petrukhin, K., et al. A novel RPE65 inhibitor CU239 suppresses visual cycle and prevents retinal degeneration. Biochimica et Biophysica Acta (BBA) - Molecular Basis of Disease 2018. 1864(7), 2420–2429. DOI:10.1016/j.bbadis.2018.04.014

U.O.C. Genetica Medica, Istituto Giannina Gaslini, Genova, Italy; University of Bologna Alma Mater Studiorum, Bologna, Italy; Fondazione Istituto Italiano di Tecnologia, Genova, Italy; University of Genova, Genova, Italy. Sondo, E., Falchi, F., Caci, E., et al. Pharmacological Inhibition of the Ubiquitin Ligase RNF5 Rescues F508del-CFTR in Cystic Fibrosis Airway Epithelia. Cell Chemical Biology 2018. 25(7), 891–905.e8. doi:10.1016/j.chembiol.2018.04.010

Novalex Therapeutics, Chicago, IL, USA; Center for Biomolecular Sciences, University of Illinois at Chicago, IL, USA. Kwon, J., Mistry, T., Ren, J., Johnson, M. E., & Mehboob, S. A novel series of enoyl reductase inhibitors targeting the ESKAPE pathogens, Staphylococcus aureus and Acinetobacter baumannii. Bioorg. Med. Chem. 2018. 26(1), 65–76. DOI:10.1016/j.bmc.2017.11.018

University Hospital Münster, Münster, Germany; Copenhagen University Hospital, Rigshospitalet, Copenhagen, Denmark; University of Copenhagen, Copenhagen, Denmark; Center of Advanced European Studies and Research, Bonn, Germany. Brenker, C., Rehfeld, A., Schiffer, C., et al. Synergistic activation of CatSper Ca2+ channels in human sperm by oviductal ligands and endocrine disrupting chemicals. Human Reproduction 2018. 33(10), 1915–1923. DOI:10.1093/humrep/dey275

Utrecht University, Utrecht, The Netherlands. Sanders, K., Mol, J. A., Slob, A., Kooistra, H. S., Galac, S. Steroidogenic factor-1 inverse agonists as a treatment option for canine hypercortisolism: in vitro study. Domest. Anim. Endocrinol. 2018. 63, 23–30. DOI:10.1016/j.domaniend.2017.11.001

National Institute of Chemistry, Ljubljana, Slovenia; University of Ljubljana, Ljubljana, Slovenia; Jozef Stefan Institute, Ljubljana, Slovenia. Tibaut, T., Tomašič, T., Hodnik, V., et al. Application of fragment based virtual screening towards inhibition of bacterial N-acetyglucosaminidase. SAR QSAR Environ. Res. 2018. 29:9, 647-660. DOI:10.1080/1062936x.2018.1504116

Karpagam Acamedy of Higher Education, Coimbatore, Tamil Nadu, India; Alagappa University, Karaikudi, Tamil Nadu, India. Amala, M., Rajamanikandan, S., Prabhu, D., Surekha, K., & Jeyakanthan, J. Identification of anti-filarial leads against aspartate semialdehyde dehydrogenase of Wolbachia endosymbiont of Brugia malayi: combined molecular docking and molecular dynamics approaches. J. Biomol. Struct. Dyn. 2018. 37:2, 394-410. DOI:10.1080/07391102.2018.1427633

University of Modena & Reggio Emilia, Modena, Italy; IRCCS – Istituto di Ricerche Farmacologiche Mario Negri, Milan, Italy; Elettra – Sincrotrone Trieste, Trieste, Italy. Caporuscio, F., Tinivella, A., Restelli, V., et al. Identification of small-molecule EGFR allosteric inhibitors by high-throughput docking. Future Med. Chem. 2018. 10(13), 1545–1553. DOI:10.4155/fmc-2018-0063

Rhode Island Hospital, Alpert Medical School of Brown University, Providence, RI, USA; China Agricultural University, Beijing, China; Shanghai General Hospital, School of Medicine, Shanghai Jiaotong University, Shanghai, China. Zheng, Z., Liu, Q., Kim, W., et al. Antimicrobial activity of 1,3,4-oxadiazole derivatives against planktonic cells and biofilm of Staphylococcus aureus. Future Med. Chem. 2018. 10(3), 283–296. DOI:10.4155/fmc-2017-0159

Purdue University, West Lafayette, IN, USA; University of Maryland, College Park, MD, USA; Purdue University College of Veterinary Medicine, West Lafayette, USA. Opoku-Temeng, C., Naclerio, G. A., Mohammad, H., et al. N -(1,3,4-oxadiazol-2-yl)benzamide analogs, bacteriostatic agents against methicillin- and vancomycin-resistant bacteria. Eur. J. Med. Chem. 2018. 155, 797–805. DOI:10.1016/j.ejmech.2018.06.023

The Johns Hopkins University, Baltimore, MD, USA. Nath, A., Wang, T., Morris-Berry, C. M., Singer, H. Therapeutic and diagnostic methods for autism spectrum disorders and other conditions. United States Patent 2018. No. US 10,119,977 B2.

Vancouver Prostate Centre (VPC), Vancouver, British Columbia, Canada; University of British Columbia, Vancouver, British Columbia, Canada. K. Dalal, F. Ban, H. Li, H. Morin, M. Roshan-Moniri, K.J. Tam, A. Shepherd, A. Sharma, J. Peacock, M.L. Carlson, E. LeBlanc, C. Perez, F. Duong, C.J. Ong, P.S. Rennie, A. Cherkasov. Selectively targeting the dimerization interface of human androgen receptor with small-molecules to treat castration-resistant prostate cancer, Cancer Letters. 2018, doi: 10.1016/ j.canlet.2018.08.016.



Beijing Key Laboratory of Diagnostic and Traceability Technologies for Food Poisoning, Beijng Center for Disease Prevention and Control, Beijing, China; College of Food Engineering and Biotechnology, Tianjin University of Science & Technology, Tianjin, China;  Key Laboratory of Food Safety Risk Assessment, Ministry of Health and China Center for Food Safety Risk Assessment, Beijing, China; Beijing Advanced Innovation Center for Food Nutrition and Human Health, China Agricultural University, Beijing, China. Niu, Y., Wang, B., Zhao, Y., Zhang, J., & Shao, B. Highly Sensitive and High-Throughput Method for the Analysis of Bisphenol Analogues and Their Halogenated Derivatives in Breast Milk. J. Agric. Food Chem. 2017. 65(48): 10452–10463. DOI:10.1021/acs.jafc.7b04394

Emory University School of Medicine Atlanta, Georgia, United States. Qi, Q., Obianyo, O., Du, Y., Fu, H., Li, S., & Ye, K. Blockade of Asparagine Endopeptidase Inhibits Cancer Metastasis. J. Med. Chem. 2017. 60(17): 7244–7255. DOI:10.1021/acs.jmedchem.7b00228

University of California, San Diego, La Jolla, California, USA; J. Craig Venter Institute, California, USA; Cellular Ultrastructure Laboratory, IOC, FIOCRUZ, Rio de Janeiro, Brazil; Federal University of Paraná, Brazil; University of Pittsburgh, Pennsylvania, USA. Ottilie, S., Goldgof, G. M., Calvet C. M. et al. Rapid Chagas Disease Drug Target Discovery Using Directed Evolution in Drug-Sensitive Yeast. ACS Chem Biol. 2017. Feb 17; 12(2):422-434. DOI: 10.1021/acschembio.6b01037

University of Kansas Medical Center, Fairway, KS, USA; Tulane University School of Medicine, New Orleans, LA, USA; University of Kansas School of Pharmacy, Lawrence, KS, USA. Komiya, T., Yamamoto, S., Roy, A., McDonald, P., Perez, R. P. Drug screening to target nuclear orphan receptor NR4A2 for cancer therapeutics. Transl. Lung Cancer Res. 2017. 6(5):600-610. DOI: 10.21037/tlcr.2017.07.02

University of Wisconsin School of Medicine and Public Health, Madison, WI, USA; Promega Corporation, Madison, WI, USA. Voter, A. F., Killoran, M. P., Ananiev, G. E. et al. A High-Throughput Screening Strategy to Identify Inhibitors of SSB Protein–Protein Interactions in an Academic Screening Facility. SLAS Discovery 2017. 23(1): 94-101. DOI: 10.1177/2472555217712001

Purdue University, West Lafayette, IN, USA; Loyola University Chicago, Stritch School of Medicine, Maywood, IL, USA. Clasman, J., Báez-Santos, Y., Mettelman, R. et al. X-ray Structure and Enzymatic Activity Profile of a Core Papain-like Protease of MERS Coronavirus with utility for structure-based drug design. Sci Rep 2017. 7:40292. DOI: 10.1038/srep40292

University of California, San Diego, USA. Goldgof, G. M. Drug Target Discovery Using Designer Drug Sensitive Yeast. UC San Diego Electronic Theses and Dissertations 2017.

University of Perugia, Perugia, Italy; University of Florence, Sesto Fiorentino (FI), Italy. Coletti, A., Camponeschi, F., Albini, E., et al. Fragment-based approach to identify IDO1 inhibitor building blocks. Eur. J. Med. Chem. 2017. 141, 169–177. DOI:10.1016/j.ejmech.2017.09.044

Rheinische Friedrich-Wilhelms-Universität, Bonn, Germany; University of Modena and Reggio Emilia, Modena, Italy. 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

Novalex Therapeutics, Inc., Chicago, IL, USA; University of Illinois at Chicago, IL, USA; Northwestern University, Feinberg School of Medicine, Chicago, IL, USA; DNSK International, LLC, Hamden, CT, USA. Lee, H., Ren, J., Nocadello, S., et al. Identification of novel small molecule inhibitors against NS2B/NS3 serine protease from Zika virus. Antiviral Research 2017. 139, 49–58. DOI:10.1016/j.antiviral.2016.12.016

School of Pharmacy, Southern Illinois University Edwardsville, Edwardsville, USA. Kontoyianni M. Docking and Virtual Screening in Drug Discovery. 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

Convergence Pharmaceuticals Limited, Cambridge, GB. Beswick, P., Gleave, R. J., Hachisu, S., et al. Tetrazole compounds as calcium channel blockers. United States Patent 2017. No. US 9,750,719 B2.



Institute of Plant Physiology and Ecology, Shanghai Institutes for Biological Sciences, Chinese Academy of Sciences, Shanghai, China; Kunming University of Science and Technology, Yunnan, China. Ye, Y., Gong, Z., Lu, X. et al. Germostatin resistance locus 1 encodes a PHD finger protein involved in auxin-mediated seed dormancy and germination. The Plant Journal 2016. 85: 3–15. DOI: 10.1111/tpj.13086

Alpine Therapeutics, Inc., San Diego, CA, USA. Zhang, D., Zhang, B. Selective killing of cancer cells by small molecules targeting heat shock stress response. Biochem. Biophys. Res. Commun.2016. 478(4), 1509–1514. DOI:10.1016/j.bbrc.2016.08.108

University of Kansas, Kansas City, USA; University of Kansas Medical Center, Fairway, KS, USA. Yamamoto, S., Komiya, T. PS01.32: High Throughput Screening of Small Molecule Inhibitors for Nuclear Receptor Subfamily 4 Group A Member 2 (NR4A2) in Human Cancers. Journal of Thoracic Oncology 2016. 11(11), S288–S289. DOI:10.1016/j.jtho.2016.09.067

Kunming University of Science and Technology, Kunming, Yunnan, China; Institute of Plant Physiology and Ecology, Shanghai Institutes for Biological Sciences, Chinese Academy of Sciences, Shanghai, China. Zhao, T., Feng, Y., Jin, W., et al. 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. Cell Biol. Int. 2016. 40(6), 686–695. DOI:10.1002/cbin.10606

National University of Singapore, Singapore, Singapore. Moreira, W., Lim, J. J., Yeo, S. Y., et al. Fragment-Based Whole Cell Screen Delivers Hits against M. tuberculosis and Non-tuberculous Mycobacteria. Front. Microbiol. 2016. 7:1392. DOI:10.3389/fmicb.2016.01392

North-West University, Mmabatho, South Africa; Obafemi Awolowo University, Ile-Ife, Nigeria. Olasunkanmi, L. O., Kabanda, M. M., Ebenso, E. E. Quinoxaline derivatives as corrosion inhibitors for mild steel in hydrochloric acid medium: Electrochemical and quantum chemical studies. Physica E: Low Dimens. Syst. Nanostruct. 2016. 76, 109–126. DOI:10.1016/j.physe.2015.10.005

Australian Infectious Diseases Research Centre, School of Chemistry & Molecular Biosciences, The University of Queensland, St Lucia, Australia. Arras, S. D. M., Fraser, J. A. Chemical Inhibitors of Non-Homologous End Joining Increase Targeted Construct Integration in Cryptococcus neoformans. PLOS ONE 2016. 11(9), e0163049. DOI:10.1371/journal.pone.0163049

University of Brasília, Brasília, Brazil; University of Lorraine, Vandœuvre-lès-Nancy, France; Muséum National d’Histoire Naturelle, Paris, France. De Almeida, H., Leroux, V., Motta, F. N., et al. Identification of novel Trypanosoma cruzi prolyl oligopeptidase inhibitors by structure-based virtual screening. J. Comput. Aided Mol. Des. 2016. 30(12), 1165–1174. DOI:10.1007/s10822-016-9985-1

King Fahd University of Petroleum and Minerals, Dhahran, Kingdom of Saudi Arabia; North-West University, Mmabatho, South Africa; Obafemi Awolowo University, Ile-Ife, Nigeria. Olasunkanmi, L. O., Obot, I. B., & Ebenso, E. E. (2016). 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. RSC Advances 2016. 6(90), 86782–86797. DOI:10.1039/c6ra11373g

CHU Research Center and Laval University, Québec City, Québec, Canada. Stephen, P., Baz, M., Boivin, G., Lin, S.-X. Structural Insight into NS5 of Zika Virus Leading to the Discovery of MTase Inhibitors. J. Am. Chem. Soc. 2016. 138(50), 16212–16215. DOI:10.1021/jacs.6b10399

Sandia National Laboratories, Livermore, CA, USA; Merck, Kenilworth, NJ, USA; University of Washington, Bothell, WA, USA. Schoeniger, J. S., Negrete, O., Harmon, B. N., et al. Discovery of Protease Inhibitors for New World Alphaviruses: Building in Broad Spectrum Activity Across Sequence Variants and Low Host Off-Target Binding. Materials of Chemical and Biological Defense Science and Technology Conference 2016. (Conference held May 12-14, 2015 in St. Louis, MO, USA). Web:



Dartmouth College, Hanover, USA; Brown University, Providence, USA. Yatawara, A., Gaidos, G., Rupasinghe, C. N. et al. Small-molecule inhibitors of JC polyomavirus infection. J Pept Sci. 2015. Mar; 21(3): 236–242. DOI: 10.1002/psc.2731

Fox Chase Cancer Center, Philadelphia, USA; Kazan Federal University, Kazan, Russia. Ramirez, U. D., Nikonova, A. S., Liu, H. et al. Compounds identified by virtual docking to a tetrameric EGFR extracellular domain can modulate Grb2 internalization. BMC Cancer 2015. 15:436. DOI 10.1186/s12885-015-1415-6

MRC Laboratory for Molecular Cell Biology, University College London, London, U.K. Prak, K., Kriston-Vizi, J., Chan, A. E., Luft, C., Costa, J. R., Pengo, N., & Ketteler, R. Benzobisthiazoles Represent a Novel Scaffold for Kinase Inhibitors of CLK Family Members. Biochemistry. 2015. DOI: 10.1021/acs.biochem.5b01128.

University of Mato Grosso State, Nova Xavantina, Mato Grosso, Brazil; State University of Maringá, Paraná, Brazil; LORIA, Lorraine University, Nancy, France; Embrapa - Genetic Resources and Biotechnology, Brasília, Brazil; University of Brasília, Brazil. Abadio, A. K. R., Kioshima, E. S., Leroux, V., et al. Identification of New Antifungal Compounds Targeting Thioredoxin Reductase of Paracoccidioides Genus. PLOS ONE 2015. 10(11), e0142926. DOI:10.1371/journal.pone.0142926

Nankai University,Tianjin, China; Collaborative Innovation Center of Chemical Science and Engineering, Tianjin, China; Duke-NUS Graduate Medical School, Program in Emerging Infectious Diseases, Singapore. Li, L., Basavannacharya, C., Chan, K. W. K., et al. Structure-guided Discovery of a Novel Non-peptide Inhibitor of Dengue Virus NS2B-NS3 Protease. Chem. Biol. Drug. Des. 2015. 86(3), 255–264. DOI:10.1111/cbdd.12500

Beth Israel Deaconess Medical Center and Harvard Medical School, Boston, MA, USA; Dartmouth College, Hanover, NH, USA; Harvard Medical School, Boston, MA, USA; Institute of Biochemistry of the Romanian Academy, Bucharest, Romania. Bucur, O., Gaidos, G., Yatawara, A., et al. A novel caspase 8 selective small molecule potentiates TRAIL-induced cell death. Sci. Rep. 2015. 5(1), 9893. DOI: 10.1038/srep09893

Buck Institute for Research on Aging, Novato, California, USA; Genomics Institute of the Novartis Research Foundation, San Diego, California, USA. Orr, A. L., Vargas, L., Turk, C. N., et al. Suppressors of superoxide production from mitochondrial complex III. Nat. Chem. Biol. 2015. 11(11), 834–836. DOI:10.1038/nchembio.1910



Dartmouth College, Hanover, New Hampshire, United States. Fitzpatrick, J. M., Pellegrini, M., Cushing, P. R., & Mierke, D. F. Small Molecule Inhibition of the Na+/H+ Exchange Regulatory Factor 1 and Parathyroid Hormone 1 Receptor Interaction. Biochemistry 2014. 53(37): 5916–5922. DOI:10.1021/bi500368k

The Arctic University of Norway, Tromsø, Norway; Institute of Pharmacology, Polish Academy of Sciences, Krakow, ́Poland; Jagiellonian University Medical College, Krakow, Poland; Skaggs School of Pharmacy and Pharmaceutical Sciences, La Jolla, California, United States; National Medicines Institute, Warsaw, Poland. Gabrielsen, M., Kurczab, R., Siwek, A., et al. Identification of Novel Serotonin Transporter Compounds by Virtual Screening. J. Chem. Inf. Model. 2014. 54(3): 933–943. DOI:10.1021/ci400742s

University of California Los Angeles, USA; Division of Applied Life Science (BK21 Program), Systems and Synthetic Agrobiotech Center (SSAC), Plant Molecular Biology and Biotechnology Research Center (PMBBRC), Research Institute of Natural Science (RINS), Gyeongsang National University (GNU), Jinju, South Korea. Sakkiah, S.; Senese, S.; Yang, Q.; Lee, K. W.; Torres, J. Z. Dynamic and Multi-Pharmacophore Modeling for Designing Polo-Box Domain Inhibitors. PLoS ONE 2014. 9(7): e101405 (Supporting Information). DOI:10.1371/journal.pone.0101405

The University of Alabama, Birmingham; Southern Research Institute, Birmingham, USA. Liu, Z.; Galemmo, R. A., Fraser, K. B. et al. Unique Functional and Structural Properties of the LRRK2Protein ATP-binding Pocket. The Journal of Biological Chemistry. 2014. 289, 47, 2937–32951. DOI: 10.1074/jbc.M114.602318

Max Planck Institute of Colloids and Interfaces, Potsdam; Freie Universität Berlin, Berlin, Germany. Aretz, J.; Wamhoff, E.-C.; Hanske J. et al. Computational and experimental prediction of human C-type lectin receptor druggability. Frontiers in Immunology. 2014.



Cancer Research UK Cancer Therapeutics Unit, Division of Cancer Therapeutics, The Institute of Cancer Research, Sutton, Surrey, United Kingdom;  Division of Structural Biology, The Institute of Cancer Research, Chester Beatty Laboratories, Chelsea, London, United Kingdom. Langdon, S. R., Westwood, I. M., van Montfort, R. L. M., Brown, N., & Blagg, J. Scaffold-Focused Virtual Screening: Prospective Application to the Discovery of TTK Inhibitors. J. Chem. Inf. Model. 2013. 53(5): 1100–1112. DOI:10.1021/ci400100c

Centro de Investigaciones Biologicas, CSIC, Madrid, Spain; Dpto. Química Organica I, Facultad de Ciencias Químicas, UCM, Madrid, ́Spain; Instituto de Química-Física Rocasolano, CSIC, Madrid, Spain; Servicio de Microbiología, Hospital General Universitario Gregorio Marañon, Madrid, Spain. Ruiz-Avila, L. B., Huecas, S., Artola, M., et al. Synthetic Inhibitors of Bacterial Cell Division Targeting the GTP-Binding Site of FtsZ. ACS Chem. Biol. 2013. 8(9): 2072–2083. DOI:10.1021/cb400208z

University of Naples “Federico II”, Napoli, Italy. Lavecchia, A., & Giovanni, C. Virtual Screening Strategies in Drug Discovery: A Critical Review. Curr. Med. Chem. 2013, 20(23): 2839–2860. DOI:10.2174/09298673113209990001

Exonhit Inc., Gaithersburg, MD, USA; Exonhit, Paris, France. Vinayaka Kotraiah, Diego Pallares, Deanna Toema et al. Identification of aldehyde dehydrogenase 1A1 modulators using virtual screening. J. of Enzyme Inhibition and Med. Chem. 2013. 28, 3, 489-494. DOI:10.3109/14756366.2011.653353



University of Nottingham, Nottingham, UK; University of California, USA; University of Cagliari, Cagliari, Italy. Wall, R. J.; He, G.; Denison, M. S. et al. Novel 2-amino-isofla­vones exhibit aryl hydrocarbon receptor agonist or antagonist activity in a species/cell-specific context. Toxicology. 2012. 297, 1–3, 26–33.

Fred Hutchinson Cancer Research Center, Seattle; Scripps Research Institute; Molecular Screening Center, Translational Research Institute, Florida, USA. Amundsen, S. K.; Timothy Spicer, Ahmet C. Karabulut et al. Small-Molecule Inhibitors of Bacterial AddAB and RecBCD Helicase-Nuclease DNA Repair Enzymes. ACS Chem. Biol. 2012. 7, 5, 879–891.

Fox Chase Cancer Center, Philadelphia, USA. Jaffe, E. K.; Lawrence, S. H. Allostery and the dynamic oligomerization of porphobilinogen synthase. Archives of Biochemistry and Biophysics. 2012. 519, 144-153. DOI:

The Ohio State University, Columbus, Ohio, USA. Zhu, X.; Pandharkar, T.; Werbovetz, K. Identification of New Antileishmanial Leads from Hits Obtained byHigh-Throughput Screening. ASM Journal. 2012. 56, 3, 1182-1189 DOI:

University of Illinois at Chicago, Chicago, USA. Lee, H.; Torres, J.; Truong L. Reducing agents affect inhibitory activities of compounds: Resultsfrom multiple drug targets. Analytical Biochemistry. 2012. 423, 1, 46-53. doi:10.1016/j.ab.2012.01.006

Indian Academy of Sciences, Bangalore, India Guru Nanak Khalsa College of Arts, Mumbai, India. D. Jaimini,D.; Shabnam, A.A.; Sarka C. In-Silico Feasibility of Novel Biodegradation Pathways For1-Naphthyl Methylcarbamate. American-Eurasian Journal of Toxicological Sciences. 2012. 4, 2, 89-93.

University of Washington, Seattle, Washington, USA. Bedard, K. M.; Wang M. L.; Proll, S. C.; Loo Y-M. et al. Isoflavone Agonists of IRF-3 Dependent Signaling Have AntiviralActivity against RNA Viruses. J. of Virology. 2012.86,13, 7334-7344. doi: 10.1128/JVI.06867-11.

Università di Napoli, Napoli, Italy; Istituto Italiano di Tecnologia, Genova, Italy; Dipartimento di Scienze Farmaceutiche, Università di Pisa, Pisa, Italy; The Kennedy Institute of Rheumatology Imperial College, London, United Kingdom. La Pietra, V.; Marinelli, L.; Cosconati, S.; Di Levac, F. S.; Nuti, E.; Santamaria, S.; Pugliesi, I.; Morelli, M.; Casalini, F.; Rossello, A.; La Motta, C.; Taliani, S.; Visse, R.; Nagase, H.; da Settimo, F.; Novellino, E. Identification of novel molecular scaffolds for the design of MMP-13 inhibitors: A first round of lead optimization. European J. of Med. Chem. 2012. 47,143-152. doi:10.1016/j.ejmech.2011.10.035

University of Illinois at Urbana–Champaign; University of California, San Diego, USA. Lin, F-Y.; Zhang,Y.; Hensler M. et al. Dual Dehydrosqualene/Squalene Synthase Inhibitors: Leads for InnateImmune System-Based Therapeutics. ChemMedChem Communications. 2012. 7, 4,561-564. DOI: 10.1002/cmdc.201100589.



University of Cambridge, Cambridge, United Kingdom. Huggins, D. J., Venkitaraman, A. R., & Spring, D. R. Rational Methods for the Selection of Diverse Screening Compounds. ACS Chem. Biol. 2011. 6(3): 208–217. DOI:10.1021/cb100420r

EmoryUniversity,Emory University School of Medicine, Atlanta, Georgia, USA. Acker, T. M.; Yuan, H.; Hansen K. B. et al. Mechanism for Noncompetitive Inhibition by Novel GluN2C/D N-Methyl-D-aspartate Receptor Subunit-Selective Modulators. Molecular Pharmacology. 2011. 80, 5, 782-795. doi: 10.1124/mol.111.073239

Southern Research Institute, USA. Reynolds, R. C.; Ananthan S.; Faaleolea E. et al. High throughput screening of a library based on kinase inhibitor scaffolds against Mycobacterium tuberculosis H37Rv. Tuberculosis. 2011. 92, 1, 72-83. doi:10.1016/

World Health Organization, Geneva, Switzerland. Nwaka, S.; Besson, D.; Ramirez B. et al. Integrated Dataset of Screening Hits against Multiple Neglected Disease Pathogens. PLoSNeglected Tropical Diseases. 2011. DOI: 10.1371/journal.pntd.0001412

Baylor College of Medicine, Houston, TX; University of Southern California Keck School of Medicine, Los Angeles, USA. Redell, M. S.; Ruiz, M. J.; Alonzo T. A. et al. Stat3 signaling in acute myeloid leukemia: ligand-dependent and –independent activation and induction of apoptosis by a novel small- molecule Stat3 inhibitor. Blood J. 2011. 117, 21, 5701-5709. DOI:

University of California, San Diego, USA. Kouznetsova, V. L.; Tsigelny, I. F.; Nagle M. A. Elucidation of common pharmacophores from analysis of targeted metabolites transported by the multispecific drug transporter — Organic anion transporter (Oat1). Bioorganic & Medicinal Chemistry. 2011. 19, 11, 3320-3340. doi:10.1016/j.bmc.2011.04.045

University of Exeter, U.K.; University of Washington, Seattle, USA. Norville, I. H.; O’Shea, K.; Sarkar-Tyson M. et al. Structure of a Burkholderia pseudomallei immunophilin-inhibitor complex. Biochemical J. 2011. 437, 3, 413-422. DOI: 10.1042/BJ20110345

University of Pittsburgh, Pennsylvania; University of Idaho, Idaho, USA. Kamau, E.; Meehan, T.; Lavine M. D. et al. A Novel Benzodioxole-Containing Inhibitor of Toxoplasma gondii Growth Alters the Parasite Cell Cycle. Antimicrobial Agents And Chemotherapy. 2011. 55, 12, 5438-5451. doi: 10.1128/AAC.00455-11



ChemBioCenter, National Taras Shevchenko University, Kiev, Ukraine; Jonsson Comprehensive Cancer Center, University of California Los Angeles, Los Angeles, California, United States; Abraxis Biosciences Incorporated, Los Angeles, California, United States; The Institute of High Technologies, National Taras Shevchenko University, Kiev, Ukraine. Chuprina, A., Lukin, O., Demoiseaux, R., Buzko, A., & Shivanyuk, A. Drug- and Lead-likeness, Target Class, and Molecular Diversity Analysis of 7.9 Million Commercially Available Organic Compounds Provided by 29 Suppliers. J. Chem. Inf. Model. 2010. 50(4): 470–479. DOI:10.1021/ci900464s

Dana-Farber Cancer Institute, Beth Israel Deaconess Medical Center and Harvard Medical School, Boston; Cancer Drug Assays, Dana-Farber/Harvard Cancer Center and Harvard Medical School, Boston, USA. Heiden, M. G. V.; Christofk, H. R.; Schuman, E.; Subtelny, A. O.; Sharfi, H.; Harlow, E. E.; Xian, , J.; Cantley, L. C. Identification of small molecule inhibitors of pyruvate kinase M2. Biochemical Pharmacology. 2010. 79, 8, 1118-1124. doi:10.1016/j.bcp.2009.12.003

Dipartimento di Scienze Farmaceutiche, Università di Modena e Reggio Emilia, Modena, Italy. Rio, A. D.; Moura Barbosa, A. J.; Caporuscio F.; Mangiatordi G. F. CoCoCo: a free suite of multiconformational chemical databases for high-throughput virtual screening purposes. MolecularBioSystems. 2010. 11, 2122–2128. DOI:

Emory University School of Medicine, Atlanta, Georgia, USA. Mullasseril, P.; Hansen, K. B. Vanceet K. M. al. A subunit-selective potentiator of NR2C- and NR2D-containing NM DA receptors. Nature Communications. 2010. doi:10.1038/ncomms1085

University of Shizuoka, Japan. Matsuno, K.; Masuda, Y.; Ueharaet Y. al. Identification of a New Series of STAT3 Inhibitors by Virtual Screening. ACS Medicinal Chemistry Letters. 2010. 1, 8, 371-375.

Fox Chase Chemical Diversity Center, Inc., Pennsylvania Center for Drug Discovery, Pennsylvania Biotechnology Center, Doylestown, USA; Fox Chase Cancer Center, Philadelphia, USA. Reitz, A. B.; Ramirez, U. D.; Stith, L.; Du, Y.; Smith, G. R.; Jaffe E. K. Pseudomonas aeruginosa porphobilinogen synthase assembly state regulators: hit discovery and initial SAR studies. Arkivoc. 2010. 175-188.

Konkuk University, Seoul, Republic of Korea. Lee, K.; Jeong, Ki-W.; Lee Y. et al. Pharmacophore modeling and virtual screening studies for new VEGFR-2 kinase inhibitors. European J. of Med. Chemistry. 2010. 45, 11, 5420-5427. doi:10.1016/j.ejmech.2010.09.002



Chemistry Research Laboratories, Drug Discovery Research, Astellas Pharma Inc., Ibaraki, Japan. Tanaka, N.; Ohno, K.; Tatsuya N. et al. Small-World Phenomena in Chemical Library Networks: Application to Fragment-Based Drug Discovery. J. Chem. Inf. Model. 2009. 49, 12, 2677-2686. DOI: 10.1021/ci900123v

Universitàdegli Studi di Napoli, Napoli, Italy; The Scripps Research Institute, California. Cosconati, S.; Marinelli, L.; Trotta R. et al. Tandem Application of Virtual Screening and NMR Experiments in the Discovery of Brand New DNA Quadruplex Groove Binders. J. Am. Chem. Soc. 2009. 131, 45, 16336-16337. DOI: 10.1021/ja9063662

Georgetown University School of Medicine, Washington, United States. Ezgimen, M. D., Mueller, N. H.; Teramotoet T. al. Effects of detergents on the West Nile virus protease activity. Bioorganic & Medicinal Chemistry. 2009. 17, 3278-3282. doi:10.1016/j.bmc.2009.03.050



The Scripps Research Institute Molecular Screening Center, Scripps Florida, USA. Roth, J.; Madoux, F.; Hodder, P.; Roush W. R. Synthesis of small molecule inhibitors of the orphan nuclear receptor steroidogenic factor-1 (NR5A1) based on isoquinolinone scaffolds. Bioorganic & Medicinal Chemistry Letters. 2008. 18, 2628–2632. DOI:

St. Jude Children’s Research Hospital, Memphis, USA. Shelat, A. A.; Guy R. K. A road less traveled by: Exploring a decade of Ellman chemistry. Bioorganic & Medicinal Chemistry. 2009. 17, 3, 1088-1093. doi:10.1016/j.bmc.2008.02.087

 University of Minnesota, Minnesota. Neres, J.; Wilson, D. J.: Celia, L.; Beck B. J.; Aldrich, C. C. Aryl Acid Adenylating Enzymes Involved in Siderophore Biosynthesis: Fluorescence Polarization Assay, Ligand Specificity, and Discovery of Non-nucleoside Inhibitors via High-Throughput Screening. Biochemistry. 2008. 47, 11735–11749 DOI:

Harvard Medical School, Boston, USA. Wagle, N.; Xian, J.; Shishova, E. Y. et al. Small-molecule inhibitors of phosphatidylcholine transfer protein/StarD2identified by high-throughput screening. Analytical Biochemistry. 2008. 383, 1, 85-92. DOI:

Fox Chase Cancer Center, Philadelphia, USA. Lawrence, S. H.; Ramirez, U. D.; Tang L. et al.Shape Shifting Leads to Small-Molecule Allosteric Drug Discovery. Chemistry & Biology Article. 2008. 15, 6, 586-596. doi:10.1016/j.chembiol.2008.04.012

Institute of Organic Chemistry and Chemical Biology; Goethe University Frankfurt-am-Main, Germany. Hartenfeller, M.; Proschak, E.; Schuller, A.; Schneider, G. Concept of Combinatorial De Novo Design ofDrug-like Molecules by Particle Swarm Optimization. Chem Bio. Drug. 2008. 72, 1, 16-26. DOI: 10.1111/j.1747-0285.2008.00672.x

National University of Kaohsiung, Kaohsiung; Institute of Chemistry Academia Sinica Taipei; Chung Hsing University Taichung; National Chi Nan University Nantou; National Yunlin University of Science and Technology Yunlin, Taiwan. Lin, Sh.-L.; Chan, Li-H.; Lee R.-H. et al. Highly Efficient Carbazole-π-Dimesitylborane Bipolar Fluorophores for Nondoped Blue Organic Light-Emitting Diodes. Advanced Materials Communications. 2008. 20, 20, 3947-3952. DOI: 10.1002/adma.200801023


Infectious and Inflammatory Disease Center, Cancer Center, Burnham Institute for Medical Research, La Jolla, California, USA; University of California at San Diego, Division of Biological Sciences, La Jolla, California, USA; Human BioMolecular Research Institute, San Diego, California, USA. Stebbins, J. L., Zhang, Z., Chen, J., et al. Nuclear Magnetic Resonance Fragment-Based Identification of Novel FKBP12 Inhibitors. J. Med. Chem. 2007. 50(26): 6607–6617. DOI:10.1021/jm0707424

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