Docking Approach And Study Of Some Docking Parameters With MOE - Akram, Muhammad
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Computational approaches like docking of the small ligand molecules into large molecular targets and then to score their complementarily to binding sites are used extensively in drug discovery. The number of docking/scoring functions are increasing rapidly that use different scoring and sampling algorithms. The effectiveness of such approaches entirely depends upon reliable scoring function. Comparative studies are needed to evaluate their current capabilities. This study was conducted to analyze the effectiveness of MOE (MOLECULAR OPERATING ENVIRONMENT) in docking of small ligand molecules…mehr

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Produktbeschreibung
Computational approaches like docking of the small ligand molecules into large molecular targets and then to score their complementarily to binding sites are used extensively in drug discovery. The number of docking/scoring functions are increasing rapidly that use different scoring and sampling algorithms. The effectiveness of such approaches entirely depends upon reliable scoring function. Comparative studies are needed to evaluate their current capabilities. This study was conducted to analyze the effectiveness of MOE (MOLECULAR OPERATING ENVIRONMENT) in docking of small ligand molecules and decoys to macromolecular protein targets using force field, without using force field and Proxy triangle scoring functions. It was found that using force field scoring function showed a significant correlation between binding affinities predicted scores of the docked complex. Using this approach correct binding mode was identified with highest scoring among sampled poses. It was clear fromthe results that selecting a suitable scoring function is crucial for the evaluation of docking algorithm. The selection of scoring function is dependent on the selected target.
Autorenporträt
Muhammad Akram ha conseguito il dottorato di ricerca in Ingegneria informatica presso la Sungkyunkwan University, Corea del Sud, nel 2008, e le lauree in Ingegneria informatica e Ingegneria del software presso la BUITEMS e la Hamdard University, Pakistan, rispettivamente. Attualmente è professore assistente presso la Facoltà di ICT della BUITEMS.