Mining for Bioactive Molecules in Open Databases
2023; Wiley; Linguagem: Inglês
10.1002/9783527830497.ch9
ISSN1865-0562
AutoresGuillem Macip, Júlia Mestres‐Truyol, Pol Garcia‐Segura, Bryan Saldivar‐Espinoza, Santiago Garcı́a-Vallvé, Gerard Pujadas,
Tópico(s)Microbial Natural Products and Biosynthesis
ResumoChapter 9 Mining for Bioactive Molecules in Open Databases Guillem Macip, Guillem Macip Departament de Bioquímica i Biotecnologia, Carrer Marcel·lí Domingo 1, Universitat Rovira i Virgili, Research group in Cheminformatics & Nutrition, 43007 Tarragona, Catalonia, SpainSearch for more papers by this authorJúlia Mestres-Truyol, Júlia Mestres-Truyol Departament de Bioquímica i Biotecnologia, Carrer Marcel·lí Domingo 1, Universitat Rovira i Virgili, Research group in Cheminformatics & Nutrition, 43007 Tarragona, Catalonia, SpainSearch for more papers by this authorPol Garcia-Segura, Pol Garcia-Segura Departament de Bioquímica i Biotecnologia, Carrer Marcel·lí Domingo 1, Universitat Rovira i Virgili, Research group in Cheminformatics & Nutrition, 43007 Tarragona, Catalonia, SpainSearch for more papers by this authorBryan Saldivar-Espinoza, Bryan Saldivar-Espinoza Departament de Bioquímica i Biotecnologia, Carrer Marcel·lí Domingo 1, Universitat Rovira i Virgili, Research group in Cheminformatics & Nutrition, 43007 Tarragona, Catalonia, SpainSearch for more papers by this authorSantiago Garcia-Vallvé, Santiago Garcia-Vallvé Departament de Bioquímica i Biotecnologia, Carrer Marcel·lí Domingo 1, Universitat Rovira i Virgili, Research group in Cheminformatics & Nutrition, 43007 Tarragona, Catalonia, SpainSearch for more papers by this authorGerard Pujadas, Gerard Pujadas Departament de Bioquímica i Biotecnologia, Carrer Marcel·lí Domingo 1, Universitat Rovira i Virgili, Research group in Cheminformatics & Nutrition, 43007 Tarragona, Catalonia, SpainSearch for more papers by this author Guillem Macip, Guillem Macip Departament de Bioquímica i Biotecnologia, Carrer Marcel·lí Domingo 1, Universitat Rovira i Virgili, Research group in Cheminformatics & Nutrition, 43007 Tarragona, Catalonia, SpainSearch for more papers by this authorJúlia Mestres-Truyol, Júlia Mestres-Truyol Departament de Bioquímica i Biotecnologia, Carrer Marcel·lí Domingo 1, Universitat Rovira i Virgili, Research group in Cheminformatics & Nutrition, 43007 Tarragona, Catalonia, SpainSearch for more papers by this authorPol Garcia-Segura, Pol Garcia-Segura Departament de Bioquímica i Biotecnologia, Carrer Marcel·lí Domingo 1, Universitat Rovira i Virgili, Research group in Cheminformatics & Nutrition, 43007 Tarragona, Catalonia, SpainSearch for more papers by this authorBryan Saldivar-Espinoza, Bryan Saldivar-Espinoza Departament de Bioquímica i Biotecnologia, Carrer Marcel·lí Domingo 1, Universitat Rovira i Virgili, Research group in Cheminformatics & Nutrition, 43007 Tarragona, Catalonia, SpainSearch for more papers by this authorSantiago Garcia-Vallvé, Santiago Garcia-Vallvé Departament de Bioquímica i Biotecnologia, Carrer Marcel·lí Domingo 1, Universitat Rovira i Virgili, Research group in Cheminformatics & Nutrition, 43007 Tarragona, Catalonia, SpainSearch for more papers by this authorGerard Pujadas, Gerard Pujadas Departament de Bioquímica i Biotecnologia, Carrer Marcel·lí Domingo 1, Universitat Rovira i Virgili, Research group in Cheminformatics & Nutrition, 43007 Tarragona, Catalonia, SpainSearch for more papers by this author Book Editor(s):Antoine Daina, Antoine Daina Swiss Institute of Bioinformatics, Unil, Quartier Sorge, Bâtiment Amphipôle, Lausanne, 1015 SwitzerlandSearch for more papers by this authorMichael Przewosny, Michael Przewosny Borngasse 43, Aachen, 52064 GermanySearch for more papers by this authorVincent Zoete, Vincent Zoete University of Lausanne, Route de la Corniche 9A, Epalinges, 1015 SwitzerlandSearch for more papers by this author First published: 20 October 2023 https://doi.org/10.1002/9783527830497.ch9Book Series:Methods and Principles in Medicinal Chemistry AboutPDFPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShareShare a linkShare onEmailFacebookTwitterLinkedInRedditWechat Summary In this chapter we describe the main methods used during a virtual screening (i.e. ADMET and PAINS filtering, protein–ligand docking, pharmacophore search, and shape/electrostatic similarity), determine which open databases are useful during this process (e.g. the Protein Data Bank, the AlphaFold Protein Structure Database, COCONUT, ZINC20, the BindingDB database, PubChem, and DUD-E), and explain how to validate the accuracy of the bioactivity predictions that are obtained. 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