2. 一站式药筛
  3. 化合物库
  4. 50K 类药多样库
50K 类药多样库 - 50K Diversity Library

Cat. No.: HY-L901

MCE 50K 类药多样库由 50,000 种类药化合物组成。依据谷本相似性（Tanimoto Coefficient）及聚类算法（Bemis-Murcko）对上百万化合物进行筛选以确保结构多样性。优选的 5 万化合物平均谷本相似数为 0.52，共包含 36,857 个化合物簇且每簇仅包含 1-7 个化合物。除此之外，确保每簇化合物具有尽可能多的官能团，从而实现化合物库取代基、官能团、立体化学、骨架多样，占据广泛的“化学空间”。本多样性库具备新颖性、类药性，化合物结构类型多样、化学空间丰富，库中化合物可重复供应，是新药研发的有力工具，可以广泛地应用于高通量筛选（HTS）和高内涵筛选（HCS）。

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描述&特点

Biological Activity

•   Compounds in this library were selected by dissimilarity search (Tanimoto coefficient of 0.52) to provide a higher variety and broader chemical space coverage.

•   36,857 unique scaffolds (Bemis-Murcko) and each scaffold 1 to 7 compounds.

•   Compatible with “Lipinski’s Rule of Five”, with multiple characteristics such as calculated good solubility (-3.2 < logP < 5), oral bioavailability (RotB <= 10), drug transportability (PSA < 120), MW between 300 to 500, number of Hydrogen Bond Donor (HBD) ≤5, number of Hydrogen Bond Acceptor (HBA)≤10.

•   Passed all associated MedChem filters, particularly pan assay interference compound (PAINS) motifs, to remove any inappropriate chemical structures and avoid false hits.

•   Compounds with the same scaffold have as many functional groups as possible to ensure the diverse chemical spaces.

•   All 50,000 compounds are available off the shelf. Pre-plates of 10 mM DMSO solutions, convenient to use.

•   NMR and HPLC validated to ensure high purity and quality.

产品详情

Product Details

•   Compounds in this library were selected by dissimilarity search (Tanimoto coefficient of 0.52) to provide a higher variety and broader chemical space coverage.

•   36,857 unique scaffolds (Bemis-Murcko) and each scaffold 1 to 7 compounds.

•   Compatible with “Lipinski’s Rule of Five”, with multiple characteristics such as calculated good solubility (-3.2 < logP < 5), oral bioavailability (RotB <= 10), drug transportability (PSA < 120), MW between 300 to 500, number of Hydrogen Bond Donor (HBD) ≤5, number of Hydrogen Bond Acceptor (HBA)≤10.

•   Passed all associated MedChem filters, particularly pan assay interference compound (PAINS) motifs, to remove any inappropriate chemical structures and avoid false hits.

•   Compounds with the same scaffold have as many functional groups as possible to ensure the diverse chemical spaces.

•   All 50,000 compounds are available off the shelf. Pre-plates of 10 mM DMSO solutions, convenient to use.

•   NMR and HPLC validated to ensure high purity and quality.

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  • 96-well Plate with Peelable Foil Seal
  • 384-well Microplate with Peelable Foil Seal
  • 96-well Storage Tubes with Rack
  • 96-well Plate with Peelable Foil Seal
  • 384-well Microplate with Peelable Foil Seal
  • 96-well Storage Tubes with Rack

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