Jirí Vondrásek

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Virtual screening is becoming an important tool for drug discovery. However, the application of virtual screening has been limited by the lack of accurate scoring functions. Here, we present a novel scoring function, MedusaScore, for evaluating protein-ligand binding. MedusaScore is based on models of physical interactions that include van der Waals,(More)
The HIV Protease Database (HIVdb) is an archive of experimentally determined 3-D structures of Human Immunodeficiency Virus Type 1 (HIV-1), Human Immunodeficiency Virus Type 2 (HIV-2), and Simian Immunodeficiency Virus (SIV) proteases and their complexes with inhibitors or products of substrate cleavage. It serves a global community of researchers,(More)
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