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

• المؤلفون الرئيسيون: Handoko, Stephanus Daniel, Ouyang, Xuchang, Su, Chinh Tran To, Kwoh, Chee Keong, Ong, Yew Soon
• مؤلفون آخرون: School of Computer Engineering
• التنسيق: مقال
• اللغة: English
• منشور في: 2013
• الموضوعات: DRNTU::Engineering::Computer science and engineering::Software
• الوصول للمادة أونلاين: https://hdl.handle.net/10356/102709; http://hdl.handle.net/10220/16520
• المؤسسة: 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...