Computer-Based Technologies for Virtual Screening and Analysis of Chemical Compounds Promising for Anti-HIV-1 Drug Design

Computer-based technologies for in silico drug development comprising virtual screening, high-throughput docking, molecular dynamics simulations, and binding free energy calculations are presented. The efficiency of these technologies is demonstrated by the identification of novel potential anti-HIV-1 agents able to mimic pharmacophoric properties of potent and broad neutralizing antibodies 10e8, VRC01, and 3074 that target three different functionally conserved regions of the viral envelope proteins.

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