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Comparative study of several algorithms for flexible ligand docking

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  1. Article

    Discovery of small molecule inhibitors of ubiquitin-like poxvirus proteinase I7L using homology modeling and covalent docking approaches

    Essential for viral replication and highly conserved among poxviridae, the vaccinia virus I7L ubiquitin-like proteinase (ULP) is an attractive target for development of smallpox antiviral drugs. At the same time,...

    Vsevolod Katritch, Chelsea M. Byrd… in Journal of Computer-Aided Molecular Design (2007)

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  2. Article

    Open Access

    Ligand-biased ensemble receptor docking (LigBEnD): a hybrid ligand/receptor structure-based approach

    Ligand docking to flexible protein molecules can be efficiently carried out through ensemble docking to multiple protein conformations, either from experimental X-ray structures or from in silico simulations. ...

    Polo C.-H. Lam, Ruben Abagyan, Maxim Totrov in Journal of Computer-Aided Molecular Design (2018)

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