Comparative analyses of structural features and scaffold diversity for purchasable compound libraries

Journal of Cheminformatics
Jun ShangTingjun Hou

Abstract

Large purchasable screening libraries of small molecules afforded by commercial vendors are indispensable sources for virtual screening (VS). Selecting an optimal screening library for a specific VS campaign is quite important to improve the success rates and avoid wasting resources in later experimental phases. Analysis of the structural features and molecular diversity for different screening libraries can provide valuable information to the decision making process when selecting screening libraries for VS. In this study, the structural features and scaffold diversity of eleven purchasable screening libraries and Traditional Chinese Medicine Compound Database (TCMCD) were analyzed and compared. Their scaffold diversity represented by the Murcko frameworks and Level 1 scaffolds was characterized by the scaffold counts and cumulative scaffold frequency plots, and visualized by Tree Maps and SAR Maps. The analysis demonstrates that, based on the standardized subsets with similar molecular weight distributions, Chembridge, ChemicalBlock, Mucle, TCMCD and VitasM are more structurally diverse than the others. Compared with all purchasable screening libraries, TCMCD has the highest structural complexity indeed but more conservative ...Continue Reading

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Citations

May 9, 2018·Current Medicinal Chemistry·JingFang YangGuangFu Yang
Nov 12, 2019·Journal of Cheminformatics·Marta GlavatskikhBenoit Da Mota
Sep 24, 2019·Journal of Cheminformatics·J Jesús NavejaJosé L Medina-Franco
May 25, 2018·Journal of Chemical Information and Modeling·Jun ShangTingjun Hou
Dec 19, 2020·Journal of Chemical Information and Modeling·Yuliana ZabolotnaAlexandre Varnek
Dec 31, 2019·Journal of Chemical Information and Modeling·Yan YangHaichun Liu
Dec 21, 2021·Journal of Chemical Information and Modeling·Yuliana ZabolotnaAlexandre Varnek
Jan 29, 2022·Journal of Ocular Pharmacology and Therapeutics : the Official Journal of the Association for Ocular Pharmacology and Therapeutics·Niamh MahonBreandán Kennedy

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Software Mentioned

TreeMap
Scaffold Trees
DataMiner
Pipeline Pilot
Chembridge
SAR Maps
ChemicalBlock
ChemDiv
Tree Maps
Mcule

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