Improving ligand‐ranking of AutoDock Vina by changing the empirical parameters

AutoDock Vina (Vina) achieved a very high docking‐success rate, p^, but give a rather low correlation coefficient, R, for binding affinity with respect to experiments. This low correlation can be an obstacle for ranking of ligand‐binding affinity, which is the main objective of docking simulations....

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Bibliographic Details
Published in:	Journal of computational chemistry Vol. 43; no. 3; pp. 160 - 169
Main Authors:	Pham, T. Ngoc Han, Nguyen, Trung Hai, Tam, Nguyen Minh, Y. Vu, Thien, Pham, Nhat Truong, Huy, Nguyen Truong, Mai, Binh Khanh, Tung, Nguyen Thanh, Pham, Minh Quan, V. Vu, Van, Ngo, Son Tung
Format:	Journal Article
Language:	English
Published:	Hoboken, USA John Wiley & Sons, Inc 30.01.2022 Wiley Subscription Services, Inc
Subjects:	Affinity AutoDock Vina Binding binding affinity Correlation coefficients Docking empirical parameter Hydrogen bonds Ligands Mathematical analysis modified Vina Parameters Ranking screening binding affinity screening empirical parameter AutoDock Vina modified Vina
ISSN:	0192-8651, 1096-987X, 1096-987X
Online Access:	Get full text
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