title: A very large diversity space of synthetically accessible compounds for use with drug design programs.
abstract: We have constructed a very large virtual diversity space containing more than 10(13) chemical compounds. The diversity space is built from about 400 combinatorial libraries, which have been expanded by choosing sizeable collections of suitable R-groups that can be attached to each link point of their scaffolds. These R-group collections have been created by selecting reagents that have drug-like properties from catalogs of available chemicals. As members of known combinatorial libraries, the compounds in the diversity space are in general synthetically accessible and useful as potential drug leads. Hence, the diversity space can be used as a vast source of compounds by a de novo drug design program. For example, we have used such a program to generate inhibitors of HIV integrase enzyme that exhibited activity in the micromolar range.
authors.affiliation: Algodign LLC, Bolshaya Sadovaya 8, Moscow 103001, Russia. Sergei.Nikitin@algodign.com
authors.forename: Sergey
authors.initials: S
authors.lastname: Nikitin
authors.forename: Natalia
authors.initials: N
authors.lastname: Zaitseva
authors.forename: Olga
authors.initials: O
authors.lastname: Demina
authors.forename: Vera
authors.initials: V
authors.lastname: Solovieva
authors.forename: Evgeny
authors.initials: E
authors.lastname: Mazin
authors.forename: Sergey
authors.initials: S
authors.lastname: Mikhalev
authors.forename: Maxim
authors.initials: M
authors.lastname: Smolov
authors.forename: Anatoly
authors.initials: A
authors.lastname: Rubinov
authors.forename: Peter
authors.initials: P
authors.lastname: Vlasov
authors.forename: Dmitry
authors.initials: D
authors.lastname: Lepikhin
authors.forename: Denis
authors.initials: D
authors.lastname: Khachko
authors.forename: Valery
authors.initials: V
authors.lastname: Fokin
authors.forename: Cary
authors.initials: C
authors.lastname: Queen
authors.forename: Viktor
authors.initials: V
authors.lastname: Zosimov
mesh_terms: D000465:Algorithms; D020650:Combinatorial Chemistry Techniques; D003628:Database Management Systems; D015195:Drug Design