By the same authors

Virtual screening in structure-based drug discovery

Research output: Contribution to journalLiterature review

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JournalMINI-REVIEWS IN MEDICINAL CHEMISTRY
DatePublished - Sep 2004
Issue number7
Volume4
Number of pages13
Pages (from-to)779-791
Original languageEnglish

Abstract

Recent advances in structure determination and computational methods have encouraged the development of structure-based virtual screening. Here we survey progress in the field and review the most recent methods, validation experiments and real applications, including an in-house example of hit identification for the oncology target Hsp90. These results provide a basis for discussing the current state of structure-based virtual screening and to outline the developments that are expected to have a major impact in the near future.

    Research areas

  • virtual screening, in-silico screening, docking, structure-based drug design, Hsp90, binding mode prediction, seeded libraries, PROTEIN-LIGAND DOCKING, SMALL-MOLECULE INHIBITORS, INCREMENTAL CONSTRUCTION ALGORITHM, RNA-GUANINE TRANSGLYCOSYLASE, EMPIRICAL SCORING FUNCTION, X-RAY STRUCTURES, FLEXIBLE DOCKING, CHEMICAL DATABASES, AUTOMATED DOCKING, GENETIC ALGORITHM

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