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Assessing the effectiveness of Autodock Vina in a large and unstructured environments for virtual drug screening

Tomić, Draško; Davidović, Davor; Janđel, Vladimir; Mesarić, Josip; Skala, Karolj; Lipić, Tomislav Assessing the effectiveness of Autodock Vina in a large and unstructured environments for virtual drug screening. In: 43rd International Convention on Information and Communication Technology, Electronics and Microelectronics (28 September 2020 - 2 October 2020) . (Submitted)

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Virtual drug screening is one of the most widely used approaches for finding new drugs candidates. The process consists in 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 becomes computationally challenging. Furthermore, the vast majority of proteins still lack the experimentally obtained 3D structures required for most of the molecular computer tools available, making it impossible to calculate their binding free energies with chemical compounds. In view of this, the aim of our study is to asses the effectiveness of the Autodock Vina tool in a large environments with unstructured proteins, those without defined 3D structure. The ultimate goal is to enable a fast and efficient virtual drug screening in such an environments, and to apply it for discovery of a new drug candidates.

Item Type: Unpublished conference/workshop items or lecture materials
Uncontrolled Keywords: Autodock Vina; virtual drug screening; drug discovery; binding free energy; unstructured proteins
Subjects: TECHNICAL SCIENCES > Computing > Data Processing
Divisions: Center for Informatics and Computing
Depositing User: Draško Tomić
Date Deposited: 22 Apr 2020 05:50
Last Modified: 22 Apr 2020 05:50

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