Molecular Docking in Drug Discovery
نویسندگان
چکیده
منابع مشابه
[Docking method for drug discovery].
The effective integration of detailed structural information with computational chemistry, medicinal chemistry, and informatics transforms the dream of virtual screening into reality. One of the most important technologies essential for virtual screening is an effective docking method to find molecules that efficaciously interact with their target molecules. Since an efficient docking method ca...
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Drug discovery is a complex and costly endeavor, where few drugs that reach the clinical testing phase make it to market. High-throughput screening (HTS) is the primary method used by the pharmaceutical industry to identify initial lead compounds. Unfortunately, HTS has a high failure rate and is not particularly efficient at identifying viable drug leads. These shortcomings have encouraged the...
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monoamine oxidase (ec, 1.4.3.4) or amine oxidoreductase catalyzes the oxidative deamination of biogenic amines. abnormal action of the monoamine oxidase b has been associated with neurological dysfunctions including parkinson´s disorder. monoamine oxidase b inhibitors divulged that these agents were effective in the therapeutic management of parkinson's disease. understanding the interaction of...
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A drug discovery process is aimed to find from a large set of molecules the candidate leads that have strong interaction with the target proteins. The process of drug discovery is characterized by its complexity in data and computation. A useful tool to simplify the handling of intensive data and complex algorithms is necessary for domain scientists to build proper drug discovery procedures, ca...
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Molecular docking is the methodology of choice for studying in silico protein-ligand binding and for prioritizing compounds to discover new lead candidates. Traditional docking simulations suffer from major limitations, mostly related to the static or semi-flexible treatment of ligands and targets. They also neglect solvation and entropic effects, which strongly limits their predictive power. D...
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ژورنال
عنوان ژورنال: Journal of Pharmaceutical Research International
سال: 2021
ISSN: 2456-9119
DOI: 10.9734/jpri/2021/v33i30b31639