title: GeauxDock: Accelerating Structure-Based Virtual Screening with Heterogeneous Computing.
abstract: Computational modeling of drug binding to proteins is an integral component of direct drug design. Particularly, structure-based virtual screening is often used to perform large-scale modeling of putative associations between small organic molecules and their pharmacologically relevant protein targets. Because of a large number of drug candidates to be evaluated, an accurate and fast docking engine is a critical element of virtual screening. Consequently, highly optimized docking codes are of paramount importance for the effectiveness of virtual screening methods. In this communication, we describe the implementation, tuning and performance characteristics of GeauxDock, a recently developed molecular docking program. GeauxDock is built upon the Monte Carlo algorithm and features a novel scoring function combining physics-based energy terms with statistical and knowledge-based potentials. Developed specifically for heterogeneous computing platforms, the current version of GeauxDock can be deployed on modern, multi-core Central Processing Units (CPUs) as well as massively parallel accelerators, Intel Xeon Phi and NVIDIA Graphics Processing Unit (GPU). First, we carried out a thorough performance tuning of the high-level framework and the docking kernel to produce a fast serial code, which was then ported to shared-memory multi-core CPUs yielding a near-ideal scaling. Further, using Xeon Phi gives 1.9× performance improvement over a dual 10-core Xeon CPU, whereas the best GPU accelerator, GeForce GTX 980, achieves a speedup as high as 3.5×. On that account, GeauxDock can take advantage of modern heterogeneous architectures to considerably accelerate structure-based virtual screening applications. GeauxDock is open-sourced and publicly available at www.brylinski.org/geauxdock and https://figshare.com/articles/geauxdock_tar_gz/3205249.
authors.affiliation: School of Electrical Engineering and Computer Science, Louisiana State University, Baton Rouge, Louisiana, United States of America.|Center for Computation & Technology, Louisiana State University, Baton Rouge, Louisiana, United States of America.
authors.forename: Ye
authors.initials: Y
authors.lastname: Fang
authors.affiliation: Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana, United States of America.
authors.forename: Yun
authors.initials: Y
authors.lastname: Ding
authors.affiliation: High-Performance Computing, Louisiana State University, Baton Rouge, Louisiana, United States of America.
authors.forename: Wei P
authors.initials: WP
authors.lastname: Feinstein
authors.affiliation: School of Electrical Engineering and Computer Science, Louisiana State University, Baton Rouge, Louisiana, United States of America.
authors.forename: David M
authors.initials: DM
authors.lastname: Koppelman
authors.affiliation: Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana, United States of America.|Center for Computation & Technology, Louisiana State University, Baton Rouge, Louisiana, United States of America.
authors.forename: Juana
authors.initials: J
authors.lastname: Moreno
authors.affiliation: Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana, United States of America.|Center for Computation & Technology, Louisiana State University, Baton Rouge, Louisiana, United States of America.
authors.forename: Mark
authors.initials: M
authors.lastname: Jarrell
authors.affiliation: School of Electrical Engineering and Computer Science, Louisiana State University, Baton Rouge, Louisiana, United States of America.|Center for Computation & Technology, Louisiana State University, Baton Rouge, Louisiana, United States of America.
authors.forename: J
authors.initials: J
authors.lastname: Ramanujam
authors.affiliation: Department of Biological Sciences, Louisiana State University, Baton Rouge, Louisiana, United States of America.|Center for Computation & Technology, Louisiana State University, Baton Rouge, Louisiana, United States of America.
authors.forename: Michal
authors.initials: M
authors.lastname: Brylinski
mesh_terms: D000465:Algorithms; D030562:Databases, Protein; D006801:Humans; D062105:Molecular Docking Simulation / Q000379:methods*; D009010:Monte Carlo Method; D012984:Software