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Key Aspects for Achieving Hits by Virtual Screening Studies

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Functional Properties of Advanced Engineering Materials and Biomolecules

Part of the book series: Engineering Materials ((ENG.MAT.))

Abstract

Virtual screening studies consists of applying successive filters to large groups of molecules, called virtual libraries, in order to obtain a small number of hits. These hits, after going through activity-proving studies, generally in vitro enzymatic activity assays, can be followed by optimization studies aiming to increase activity and generating lead compounds. Computational approaches used in virtual screening studies are based on previously reported information about ligand or macromolecular receptor structures, and thus are called Ligand or Structure-Based Drug Design, respectively. The starting point for a virtual screening study is to obtain and prepare the virtual library to be used. The number of compounds present in virtual libraries, which can reach hundreds of thousands, have different characteristics, and depend on the study to be performed. In order to have a good efficiency of a virtual screening study, the compounds of a library must follow the criteria of representativeness and diversity, since these studies aim not only to obtain compounds with biological activity, but also to broaden the knowledge of different chemical classes of compounds able of interacting with a given target. In this chapter, we will address the fundaments of virtual screening studies, as well as the emergence and how these studies are currently conducted. From the initial choice of strategies that can be adopted, followed by the choice and preparation of databases, techniques that can be adopted, and ending with studies of hits optimization.

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Authors and Affiliations

  1. Faculdade de Ciências Farmacêuticas de Ribeirão Preto, Universidade de São Paulo, Av. do Café, s/n, Ribeirão Preto, 14040-903, Brazil

    Leonardo Bruno Federico, Mariana Pegrucci Barcelos, Isaque Antonio Galindo Francischini & Carlos Henrique Tomich de Paula da Silva

  2. Departamento de Química, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, Av. Bandeirantes 3900, Ribeirão Preto, 14090-901, Brazil

    Gulherme Martins Silva & Carlos Henrique Tomich de Paula da Silva

  3. Centro Brasileiro de Pesquisas Físicas, Rio de Janeiro, Brasil

    Carlton A. Taft

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  1. Leonardo Bruno Federico
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    Felipe A. La Porta

  2. Centro Brasileiro de Pesquisas Físicas, Rio de Janeiro, Brazil

    Carlton A. Taft

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Federico, L.B., Barcelos, M.P., Silva, G.M., Francischini, I.A.G., Taft, C.A., da Silva, C.H.T.d. (2021). Key Aspects for Achieving Hits by Virtual Screening Studies. In: La Porta, F.A., Taft, C.A. (eds) Functional Properties of Advanced Engineering Materials and Biomolecules. Engineering Materials. Springer, Cham. https://doi.org/10.1007/978-3-030-62226-8_16

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