DG-AMMOS: A New tool to generate 3D conformation of small molecules using Distance Geometry and Automated Molecular Mechanics Optimization for in silico Screening |
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Authors: | David Lagorce Tania Pencheva Bruno O Villoutreix Maria A Miteva |
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Institution: | 1. MTI, INSERM U973 - University Paris Diderot, 5 rue Marie-Andrée Lagroua, 75205 Paris Cedex 13, France 2. Centre of Biomedical Engineering, Bulgarian Academy of Sciences, 105 Acad. G. Bonchev Str., 1113, Sofia, Bulgaria
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Abstract: | Background Discovery of new bioactive molecules that could enter drug discovery programs or that could serve as chemical probes is a
very complex and costly endeavor. Structure-based and ligand-based in silico screening approaches are nowadays extensively used to complement experimental screening approaches in order to increase the
effectiveness of the process and facilitating the screening of thousands or millions of small molecules against a biomolecular
target. Both in silico screening methods require as input a suitable chemical compound collection and most often the 3D structure of the small molecules
has to be generated since compounds are usually delivered in 1D SMILES, CANSMILES or in 2D SDF formats. |
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