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User-Friendly Quantum Mechanics: Applications for Drug Discovery

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Quantum Mechanics in Drug Discovery

Part of the book series: Methods in Molecular Biology ((MIMB,volume 2114))

Abstract

Quantum mechanics (QM) methods provide a fine description of receptor-ligand interactions and of chemical reactions. Their use in drug design and drug discovery is increasing, especially for complex systems including metal ions in the binding sites, for the design of highly selective inhibitors, for the optimization of bi-specific compounds, to understand enzymatic reactions, and for the study of covalent ligands and prodrugs. They are also used for generating molecular descriptors for predictive QSAR/QSPR models and for the parameterization of force fields. Thanks to the continuous increase of computational power offered by GPUs and to the development of sophisticated algorithms, QM methods are becoming part of the standard tools used in computer-aided drug design (CADD). We present the most used QM methods and software packages, and we discuss recent representative applications in drug design and drug discovery.

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Acknowledgments

The authors thank Christophe Iftner, Franck Taillez, and Emilie Pihan (Evotec (France) SAS, Toulouse, France) for valuable suggestions to the manuscript.

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  1. Global Research Informatics/Cheminformatics and Drug Design, Evotec (France) SAS, Toulouse, France

    Martin Kotev, Laurie Sarrat & Constantino Diaz Gonzalez

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  1. Martin Kotev
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  2. Laurie Sarrat
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    Alexander Heifetz

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Kotev, M., Sarrat, L., Gonzalez, C.D. (2020). User-Friendly Quantum Mechanics: Applications for Drug Discovery. In: Heifetz, A. (eds) Quantum Mechanics in Drug Discovery. Methods in Molecular Biology, vol 2114. Humana, New York, NY. https://doi.org/10.1007/978-1-0716-0282-9_15

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