Diversifying chemical libraries with generative topographic mapping.
Generative topographic mapping was used to investigate the possibility to diversify the in-house compounds collection of Boehringer Ingelheim (BI). For this purpose, a 2D map covering the relevant chemical space was trained, and the BI compound library was compared to the Aldrich-Market Select (AMS) database of more than 8M purchasable compounds. In order to discover new (sub)structures, the "AutoZoom" tool was developed and applied in order to analyze chemotypes of molecules residing in heavily populated zones of a map and to extract the corresponding maximum common substructures. A set of 401K new structures from the AMS database was retrieved and checked for drug-likeness and biological activity.
['Lin|Arkadii|A|', 'Beck|Bernd|B|', 'Horvath|Dragos|D|', 'Marcou|Gilles|G|', 'Varnek|Alexandre|A|0000-0003-1886-925X']
D000465:Algorithms D017076:Computer-Aided Design D062126:Databases, Chemical D062313:Databases, Pharmaceutical D015195:Drug Design D000076722:Drug Development D055808:Drug Discovery D006801:Humans D015394:Molecular Structure D054852:Small Molecule Libraries D012984:Software D014584:User-Computer Interface
Generative topographic mapping Big data Chemical library diversity enrichment