| Simple Theoretical Criterion for Preselection of Compounds for HIV-chemotherapy |
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Presentation: P01010 Session: Cheminformatics, Library Design and Virtual HTS - Poster SessionNevena Veljkovic, Institute of Nuclear Sciences VINCA Presenting Author: Nevena Veljkovic, Institute for Nuclear Sciences VINCA - Serbia and Montenegro The effective interaction between therapeutic molecule and its target is an important prerequisite for efficient therapy. It has been demonstrated that the electron-ion interaction potential (EIIP) represents the physical parameter which directly influences targeting between interacting molecules, and subsequently number of their productive collisions. Here we calculated the EIIP values for compounds with demonstrated anti-HIV activity, which are presented in the HIV-OI Chemical Database. Based on these results we determined the optimal EIIP domains for compounds representing potential HIV entry inhibitors, protease inhibitors, RT inhibitors and integrase inhibitors. These EIIP domains represent a simple and useful theoretical criterion for screening of large molecular databases for compound representing candidates for HIV-chemotherapy. |