A very large diversity space of synthetically accessible compounds for use with drug design programs.
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.
Nikitin
Sergey
S
Algodign LLC, Bolshaya Sadovaya 8, Moscow 103001, Russia. Sergei.Nikitin@algodign.com
Zaitseva
Natalia
N
Demina
Olga
O
Solovieva
Vera
V
Mazin
Evgeny
E
Mikhalev
Sergey
S
Smolov
Maxim
M
Rubinov
Anatoly
A
Vlasov
Peter
P
Lepikhin
Dmitry
D
Khachko
Denis
D
Fokin
Valery
V
Queen
Cary
C
Zosimov
Viktor
V
D000465:Algorithms; D020650:Combinatorial Chemistry Techniques; D003628:Database Management Systems; D015195:Drug Design