In this study, we are identifying the most important physiochemical features of HIV-1 integrase inhibitors for inhibiting HIV-1 integrase from splicing the viral DNA into the host cell's DNA during the HIV-1 replication cycle. We use a binary particle swarm optimization (BPSO) algorithm for feature selection to develop QSAR models on 37 dimeric aryl diketo acids. Approximately 400 constitutional, geometrical, topological, electrostatic, and quantum-chemical descriptors were computed for each structure. BPSO was used to select a small subset of descriptors to develop QSAR models. Analysis of the fittest models which satisfy predictive statistical constraints (r2 > 0.6, r2validation > 0.5, r2test > 0.5) from the BPSO algorithm would reveal the physiochemical features of dimeric aryl diketo acids conducive for inhibition of HIV-1 integrase. Identification of these features can lead to the development of novel compounds with improved inhibitory effects towards HIV-1 integrase.

Binary particle swarm optimization model of dimeric aryl diketo acid inhibitors for HIV-1 integrase

243rd National Meeting (2012)

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