engleski

Drug screening with the Autodock Vina on a set of kinases without experimentally established structures

Virtual drug screening is one of the most widelyused approaches for finding new drugs candidates. Theprocess consists in selecting one or more chemical compoundswith the highest binding free energy to target proteins. Giventhat the empirical space of chemical compounds is extremelylarge and estimated to has over 50 millions of them, findingthe most effective drug is computationally challenging.Furthermore, the vast majority of proteins still lack theexperimentally obtained 3D structures, making it hard toaccurately calculate their binding free energies with chemicalcompounds. With this in mind, the aim of our study was toinvestigate the accuracy of the Autodock Vina program in avirtual drug screening on a set of proteins that do not haveexperimentally determined structures. To do this, weperformed a virtual drug screening with the Autodock Vinaon a large set of drug-kinase pairs taken from the IDGDream Drug-Kinase Binding Prediction Challenge. Theresults obtained show that the Autodock Vina can be usedeffectively in such unstructured environments.

Autodock Vina ; virtual drug screening ; drug discovery ; binding free energy ; unstructured proteins ; kinase inhibitors

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