Ligand-based virtual screening interface between PyMOL and LiSiCA
نویسندگان
چکیده
منابع مشابه
Ligand-based virtual screening interface between PyMOL and LiSiCA
Ligand-based virtual screening of large small-molecule databases is an important step in the early stages of drug development. It is based on the similarity principle and is used to reduce the chemical space of large databases to a manageable size where chosen ligands can be experimentally tested. Ligand-based virtual screening can also be used to identify bioactive molecules with different bas...
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A graphical user interface (GUI) for our previously published virtual screening (VS) and data management platform VSDMIP (Gil-Redondo et al. J Comput Aided Mol Design, 23:171-184, 2009) that has been developed as a plugin for the popular molecular visualization program PyMOL is presented. In addition, a ligand-based VS module (LBVS) has been implemented that complements the already existing str...
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Computational methods in drug discovery have increasingly gained attention of researchers within the last decades, as the tools for facilitating drug discovery process, for it allow rapid screening of huge databases , the ligand-abased virtual screening (LBVS) methods continue to be developed and improved as one of the important tool of drug discovery process ,and it is become one of the most i...
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Computational models play an important role in early-stage drug discovery, in particular for lead identification and optimization. Starting from a list of molecules with experimentally determined binding affinity to a particular therapeutic target, as typically obtained by high-throughput screening (HTS), the goal of lead optimization is to find additional molecules with good binding affinity. ...
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ژورنال
عنوان ژورنال: Journal of Cheminformatics
سال: 2016
ISSN: 1758-2946
DOI: 10.1186/s13321-016-0157-z