How to optimize shape-based virtual screening: choosing the right query and including chemical information.

Johannes Kirchmair, Simona Distinto, Patrick Markt, Daniela Brigitte Schuster, Gudrun M Spitzer, Klaus R Liedl, Gerhard Wolber

    Research output: Contribution to journalOriginal Articlepeer-review

    161 Citations (Web of Science)
    Original languageEnglish
    Pages (from-to)678-692
    JournalJOURNAL OF CHEMICAL INFORMATION AND MODELING
    Volume49
    Issue number3
    DOIs
    Publication statusPublished - 2009

    Keywords

    • HIGH-THROUGHPUT DOCKING
    • HIV ENTRY INHIBITORS
    • MOLECULAR SHAPE
    • PHARMACOPHORE MODELS
    • DRUG DISCOVERY
    • DATA FUSION
    • SIMILARITY
    • RECOGNITION
    • PERFORMANCE
    • EFFICIENCY

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