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Natural Product-like Compound Libraries

updated

A proprietary collection of dedicated Screening Sets of over 14,600 synthetic compounds similar to natural ones has been created by applying cheminformatics (chemical descriptor calculation and natural-likeness scoring) and similarity approaches onto natural compound scaffolds. This highly resourceful Collection does make a perfect tool for high throughput screening (HTS) and high content screening (HCS) programs in modern drug discovery.

Chelator and Metalloenzyme Focused Libraries

updated

Our Chelator Focused Library contains over 6,400 screening compounds selected on the basis of a variety of metal-binding groups. Additionally, 4,400 drug-like chelating fragments are also offered. Over 2,000 screening compounds were picked out for the Matrix Metalloproteinase Focused Library. These Screening Sets are aimed to be used for design, synthesis, and screening of lead-like chelating agents.

Anticancer Screening Compound Libraries

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The Screening Set of over 13,600 novel drug-like screening compounds with potential anti-tumor activity was designed with both ligand- and receptor-based approaches. Analogs of anticancer agents against different cancer cell lines and cancer-related protein targets were selected. Molecular docking against Multidrug resistance-associated protein 1 (MRP1) and Tumor necrosis factor (TNF) was also performed.

Collection of Fragment Libraries for FBDD

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We present our recently-updated collection of over 58,000 fragments, readily available for fragment-based drug discovery projects. Specific subsets are designed to provide the most suitable drug-discovery solutions for different research approaches: fluorinated and brominated fragments, potential covalent binders, high solubility subset, as well as Fsp3-enriched and 3D fragments. Moreover, there is a number of assay-ready Pre-plated Fragment Screening Sets.

GPCR Focused and Targeted Screening Libraries

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Around 20,000 GPCR-focused screening compounds were selected, using both ligand-based (computational chemistry, 2D fingerprint similarity search) and receptor-based (molecular docking, high-throughput virtual screening) approaches. It includes a dedicated Screening Set of 2,200 small-molecule compounds prepared as a result of the application of the known GPCR allosteric modulators.

Pre-plated Diversity Set (PS7)

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We present the latest selection of 50,000 drug-like screening compounds picked out by means of dissimilarity search from newly synthesized small molecules. They are available as complementary Diversity Subsets of 5,000, 10,000, 15,000, and 20,000 drug-like compounds with no structure overlap. Additionally, we offer up to 100,000 screening compound superset as ideal tools for broad-spectrum HTS campaigns (multi-target or phenotypic screening, new targets).

Deubiquitinase Screening Libraries

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Our brand-new Deubiquitinase Focused Library contains over 15,300 potential deubiquitinase inhibitors selected using a 2D fingerprint similarity search, focusing primarily on two ubiquitin carboxyl-terminal hydrolases UCH1 and UCH2. At the same time, the Deubiquitinase Targeted Library of 3,300 screening compounds targets the first pair of representatives (USP1/USP2) of the ubiquitin-specific protease superfamily and UBA5 of the E1 class.

Lead-like Screening Compound Library

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This comprehensive Screening Set contains over 32,400 lead-like structurally-diverse screening compounds that possess slightly decreased values of physicochemical parameters (molecular weight, lipophilicity, total number of rotatable bonds, hydrogen bond donors, and acceptors), which essentially expands potential chemical space for further lead optimization. Toxicophore and undesired functionalities, as well as trivial chemotypes were removed.