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

Tomić, Draško; Davidović, Davor; Janđel, Vladimir; Mesarić, Josip; Skala, Karolj; Lipić, Tomislav (2020) Drug screening with the Autodock Vina on a set of kinases without experimentally established structures. In: Skala, Karolj, (ed.) MIPRO 2020 43rd International Convention Proceedings. Rijeka, Hrvatska, Croatian Society for Information, Communication and Electronic Technology – MIPRO, pp. 395-401 .

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Virtual drug screening is one of the most widely used approaches for finding new drugs candidates. The process consists of selecting one or more chemical compounds with the highest binding free energy to target proteins. Given that the empirical space of chemical compounds is extremely large and estimated to has over 50 millions of them, finding the most effective drug is computationally challenging. Furthermore, the vast majority of proteins still lack the experimentally obtained 3D structures, making it hard to accurately calculate their binding free energies with chemical compounds. With this in mind, the aim of our study was to investigate the accuracy of the Autodock Vina program in a virtual drug screening on a set of proteins that do not have experimentally determined structures. To do this, we performed a virtual drug screening with the Autodock Vinaon a large set of drug-kinase pairs taken from the IDGDream Drug-Kinase Binding Prediction Challenge. The results obtained show that the Autodock Vina can be used effectively in such unstructured environments.

Item Type: Conference or workshop item published in conference proceedings (UNSPECIFIED)
Uncontrolled Keywords: Autodock Vina; virtual drug screening; drug discovery; binding free energy; unstructured proteins; kinase inhibitors
Subjects: TECHNICAL SCIENCES > Computing > Data Processing
Divisions: Center for Informatics and Computing
Project titleProject leaderProject codeProject type
DATACROSS - Napredne metode i tehnologije u znanosti o podatcima i kooperativnim sustavima-DATACROSSSven Lončarić; Petrović IvanKK.
Depositing User: Davor Davidović
Date Deposited: 22 Apr 2020 05:50
DOI: 10.23919/mipro48935.2020.9245440

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