QuickVina : accelerating AutoDock Vina using gradient-based heuristics for global optimization

• Main Authors: Handoko, Stephanus Daniel, Ouyang, Xuchang, Su, Chinh Tran To, Kwoh, Chee Keong, Ong, Yew Soon
• Other Authors: School of Computer Engineering
• Format: Article
• Language: English
• Published: 2013
• Subjects: DRNTU::Engineering::Computer science and engineering::Software
• Online Access: https://hdl.handle.net/10356/102709; http://hdl.handle.net/10220/16520
• Institution: Nanyang Technological University

Predicting binding between macromolecule and small molecule is a crucial phase in the field of rational drug design. AutoDock Vina, one of the most widely used docking software released in 2009, uses an empirical scoring function to evaluate the binding affinity between the molecules and employs the...