An extreme-scale virtual screening platform for drug discovery

Abstract

Virtual screening is one of the early stages that aims to select a set of promising ligands from a vast chemical library. Molecular Docking is a crucial task in the process of drug discovery and it consists of the estimation of the position of a molecule inside the docking site. In the contest of urgent computing, we designed from scratch the EXSCALATE molecular docking platform to benefit from heterogeneous computation nodes and to avoid scaling issues.

Publication
CF ‘22: Proceedings of the 19th ACM International Conference on Computing Frontiers
Davide Gadioli
Davide Gadioli
Assistant Professor

He earned his M.S. in Information Technology (2013) and Ph.D. cum laude in 2019 from Politecnico di Milano. A former Visiting Student at IBM Research (2015), he is now a postdoctoral researcher at DEIB, focusing on application autotuning, approximate computing, molecular docking, and drug discovery. He contributes to EXSCALATE software development.

Emanuele Vitali
Ph.D. Student
Gianluca Palermo
Gianluca Palermo
Full Professor

Gianluca Palermo received the M.Sc. degree in Electronic Engineering in 2002, and the Ph.D degree in Computer Engineering in 2006 from Politecnico di Milano. He is currently an associate professor at Department of Electronics and Information Technology in the same University. Previously he was also consultant engineer in the Low Power Design Group of AST – STMicroelectronics working on network on-chip and research assistant at the Advanced Learning and Research Institute (ALaRI) of the Università della Svizzera italiana (Switzerland). His research interests include design methodologies and architectures for embedded and HPC systems, focusing on AutoTuning aspects.