New diversity calculations algorithms used for compound selection.
Some modifications were introduced into the previously described Centroid diversity sorting algorithm, which uses cosine similarity metric. The modified algorithm is suitable for the work with large databases on personal computers. For example, for diversity sorting of the database with the size greater than a million of records, less than 9 h are required (Pentium III, 800 MHz). The problem of selecting new compounds into the existing collection is examined to reach the maximum diversity of the collection. The article describes the new algorithm for the selection of heterocyclic compounds.
Trepalin
Sergei V
SV
Institute of Physiologically Active Compounds, 142432 Chernogolovka, Moscow Region, Russia. Sergey_Trepalin@chemdiv.com; trep@ism.ac.ru
Gerasimenko
Vadim A
VA
Kozyukov
Andrey V
AV
Savchuk
Nikolay Ph
NP
Ivaschenko
Andrey A
AA