LiGen: A High Performance Workflow for Chemistry Driven de Novo Design

Tools for molecular de novo design are actively sought incorporating sets of chemical rules for fast and efficient identification of structurally new chemotypes endowed with a desired set of biological properties. In this paper, we present LiGen, a suite of programs which can be used sequentially or...

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Veröffentlicht in:	Journal of chemical information and modeling 2013-06, Vol.53 (6), p.1518-1527
Hauptverfasser:	Beccari, Andrea R, Cavazzoni, Carlo, Beato, Claudia, Costantino, Gabriele
Format:	Artikel
Sprache:	eng
Schlagworte:	Applied sciences Biological and medical sciences Chemicals Computer science control theory systems Drug Design Exact sciences and technology General pharmacology Identification Information systems. Data bases Ligands Mapping Medical sciences Memory organisation. Data processing Molecular Docking Simulation Pharmaceutical technology. Pharmaceutical industry Pharmacology. Drug treatments Software Workflow
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