HIV-1 integrase pharmacophore model derived from diverse classes of inhibitors.
A three-dimensional pharmacophore model has been generated for HIV-1 integrase (HIV-1 IN) from known inhibitors. A dataset consisting of 26 inhibitors was selected on the basis of the information content of the structures and activity data as required by the catalyst/HypoGen program. Our model was able to predict the activity of other known HIV-1 IN inhibitors not included in the model generation, and can be further used to identify structurally diverse compounds with desired biological activity by virtual screening.
Department of Biology and Biochemistry, University of Houston, Houston, TX 77204-5001, USA.
Gabriela Iurcu
GI
Mustata
Alessandro
A
Brigo
James M
JM
Briggs
D019427:HIV Integrase / Q000378:metabolism*; D019428:HIV Integrase Inhibitors / Q000737:chemistry* / Q000378:metabolism*; D008958:Models, Molecular
D019428:HIV Integrase Inhibitors; D019427:HIV Integrase