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The VEGA suite of programs: an versatile platform for cheminformatics and drug design projects

Alessandro PedrettiDipartimento di Scienze Farmaceutiche, Università degli Studi di Milano , Via L. Mangiagalli, 25, I-20133 Milano, ItalyAngelica MazzolariDipartimento di Scienze Farmaceutiche, Università degli Studi di Milano , Via L. Mangiagalli, 25, I-20133 Milano, ItalySilvia GervasoniDipartimento di Scienze Farmaceutiche, Università degli Studi di Milano , Via L. Mangiagalli, 25, I-20133 Milano, ItalyLaura FumagalliDipartimento di Scienze Farmaceutiche, Università degli Studi di Milano , Via L. Mangiagalli, 25, I-20133 Milano, ItalyGiulio VistoliDipartimento di Scienze Farmaceutiche, Università degli Studi di Milano , Via L. Mangiagalli, 25, I-20133 Milano, Italy

2020en

ABI

Annotatsiya

The purpose of the article is to offer an overview of the latest release of the VEGA suite of programs. This software has been constantly developed and freely released during the last 20 years and has now reached a significant diffusion and technology level as confirmed by the about 22 500 registered users. While being primarily developed for drug design studies, the VEGA package includes cheminformatics and modeling features, which can be fruitfully utilized in various contexts of the computational chemistry. To offer a glimpse of the remarkable potentials of the software, some examples of the implemented features in the cheminformatics field and for structure-based studies are discussed. Finally, the flexible architecture of the VEGA program which can be expanded and customized by plug-in technology or scripting languages will be described focusing attention on the HyperDrive library including highly optimized functions. AVAILABILITY AND IMPLEMENTATION: The VEGA suite of programs and the source code of the VEGA command-line version are available free of charge for non-profit organizations at http://www.vegazz.net.

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DOI: 10.1093/bioinformatics/btaa774

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