منابع مشابه
Molecular Docking of Aromatase Inhibitors
Aromatase is an enzyme that plays a critical role in the development of estrogen receptor positive breast cancer. As aromatase catalyzes the aromatization of androstenedione to estrone, a naturally occurring estrogen, it is a promising drug target for therapeutic management. The undesirable effects found in aromatase inhibitors (AIs) that are in clinical use necessitate the discovery of novel A...
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A method is described to dock a ligand into a binding site in a protein on the basis of the complementarity of the intermolecular atomic contacts. Docking is performed by maximization of a complementarity function that is dependent on atomic contact surface area and the chemical properties of the contacting atoms. The generality and simplicity of the complementarity function ensure that a wide ...
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Ligand enrichment among top-ranking hits is a key metric of molecular docking. To avoid bias, decoys should resemble ligands physically, so that enrichment is not simply a separation of gross features, yet be chemically distinct from them, so that they are unlikely to be binders. We have assembled a directory of useful decoys (DUD), with 2950 ligands for 40 different targets. Every ligand has 3...
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Molecular docking has been extensively applied in virtual screening of small molecule libraries for lead identification and optimization. A necessary prerequisite for successful differentiation between active and non-active ligands is the accurate prediction of their binding affinities in the complex by use of docking scoring functions. However, many studies have shown rather poor correlations ...
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Acknowledgement I would like to thank my thesis advisor, Professor Frederick P. Brooks, Jr., for his full support of the ARM project. In 1976 he already had the idea to the use force-feedback ARM in the molecular docking problems. Dr. Mike Cory and Professor David Richardson were the pioneer users of the prototype system from the beginning. have given useful suggestions in my experimental desig...
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ژورنال
عنوان ژورنال: Biophysical Reviews
سال: 2013
ISSN: 1867-2450,1867-2469
DOI: 10.1007/s12551-013-0130-2