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Virtual Ligand Screening: A Method to Discover New Drug Leads

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Supramolecular Structure and Function 9

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In Virtual Ligand Screening (VS) lead compounds are selected, in contrast to High-Throughput Screening (HTS), by predicting their binding mode to a particular target receptor under consideration on the computer. Key prerequisite is the knowledge about the spatial and energetic criteria responsible for protein-ligand binding. The concepts and prerequisites to perform VS are summarized, given limitations are analyzes and explanations are sought for why we still face these limitations. Target selection, analysis and preparation are discussed, followed by considerations about the compilation of candidate ligand libraries. Then the tools and strategies of a VS campaign are reflected, along with the accuracy of scoring and ranking of the screening results.

Keywords: Leads Compound Discovery, Screening Technologies, Protein Ligand Interactions, Docking, Scoring, Affinity Prediction.

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  1. Institute of Pharmaceutical Chemistry, Philipps-University of Marburg, Marbacher Weg 6, D-35032, Marburg, Germany

    Gerhard Klebe

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  1. Rudjer Boškovic Institute, Zagreb, Croatia

    Greta Pifat-Mrzljak

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Klebe, G. (2007). Virtual Ligand Screening: A Method to Discover New Drug Leads. In: Pifat-Mrzljak, G. (eds) Supramolecular Structure and Function 9. Springer, Dordrecht. https://doi.org/10.1007/978-1-4020-6466-1_12

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