LiGen: A High Performance Workflow for Chemistry Driven de Novo Design
| العنوان: | LiGen: A High Performance Workflow for Chemistry Driven de Novo Design |
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| المؤلفون: | Claudia Beato, Gabriele Costantino, Carlo Cavazzoni, Andrea R. Beccari |
| المصدر: | Journal of Chemical Information and Modeling. 53:1518-1527 |
| بيانات النشر: | American Chemical Society (ACS), 2013. |
| سنة النشر: | 2013 |
| مصطلحات موضوعية: | business.industry, Computer science, General Chemical Engineering, Suite, General Chemistry, Library and Information Sciences, Ligands, computer.software_genre, Data science, Molecular Docking Simulation, Workflow, Computer Science Applications, Software, Docking (molecular), Drug Design, Biological property, Data mining, Pharmacophore, business, computer |
| الوصف: | 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 as stand-alone tools for specific purposes. In its standard application, LiGen modules are used to define input constraints, either structure-based, through active site identification, or ligand-based, through pharmacophore definition, to docking and to de novo generation. Alternatively, individual modules can be combined in a user-defined manner to generate project-centric workflows. Specific features of LiGen are the use of a pharmacophore-based docking procedure which allows flexible docking without conformer enumeration and accurate and flexible reactant mapping coupled with reactant tagging through substructure searching. The full description of LiGen functionalities is presented. |
| تدمد: | 1549-960X 1549-9596 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3fbd46a1fe3c19c25284283e2a390247 https://doi.org/10.1021/ci400078g |
| رقم الأكسشن: | edsair.doi.dedup.....3fbd46a1fe3c19c25284283e2a390247 |
| قاعدة البيانات: | OpenAIRE |
Find this issue from the American Chemical Society | تدمد: | 1549960X 15499596 |
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