Virtual screening web servers: designing chemical probes and drug candidates in the cyberspace
| Autor: | Singh, Natesh, Chaput, Ludovic, Villoutreix, Bruno |
|---|---|
| Přispěvatelé: | Médicaments et molécules pour agir sur les Systèmes Vivants - U 1177 (M2SV), Institut Pasteur de Lille, Réseau International des Instituts Pasteur (RIIP)-Réseau International des Instituts Pasteur (RIIP)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Université de Lille, The Inserm Institute, Lille I-Site and Lille Region., Deprez-Poulain, Rebecca |
| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: |
Internet
AcademicSubjects/SCI01060 [CHIM.THER] Chemical Sciences/Medicinal Chemistry Drug Repositioning chemical biology [CHIM.THER]Chemical Sciences/Medicinal Chemistry Ligands virtual screening Machine Learning User-Computer Interface Molecular Probes in silico drug design Drug Discovery [CHIM.CHEM] Chemical Sciences/Cheminformatics Computer Simulation Software [CHIM.CHEM]Chemical Sciences/Cheminformatics Method Review |
| Zdroj: | Briefings in Bioinformatics Briefings in Bioinformatics, 2020, 22 (2), pp.1790-1818. ⟨10.1093/bib/bbaa034⟩ Briefings in Bioinformatics, Oxford University Press (OUP), 2020, 22 (2), pp.1790-1818. ⟨10.1093/bib/bbaa034⟩ |
| ISSN: | 1467-5463 1477-4054 |
| DOI: | 10.1093/bib/bbaa034⟩ |
| Popis: | International audience; The interplay between life sciences and advancing technology drives a continuous cycle of chemical data growth; these data are most often stored in open or partially open databases. In parallel, many different types of algorithms are being developed to manipulate these chemical objects and associated bioactivity data. Virtual screening methods are among the most popular computational approaches in pharmaceutical research. Today, user-friendly web-based tools are available to help scientists perform virtual screening experiments. This article provides an overview of internet resources enabling and supporting chemical biology and early drug discovery with a main emphasis on web servers dedicated to virtual ligand screening and small-molecule docking. This survey first introduces some key concepts and then presents recent and easily accessible virtual screening and related target-fishing tools as well as briefly discusses case studies enabled by some of these web services. Notwithstanding further improvements, already available web-based tools not only contribute to the design of bioactive molecules and assist drug repositioning but also help to generate new ideas and explore different hypotheses in a timely fashion while contributing to teaching in the field of drug development. |
| Databáze: | OpenAIRE |
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