Title:	Theoretical investigation and virtual screening of small molecules to a protein target
DNr:	NAISS 2023/22-1080
Project Type:	NAISS Small Compute
Principal Investigator:	Madan Kumar Shankar <madan.shankar@kemi.uu.se>
Affiliation:	Uppsala universitet
Duration:	2023-11-01 – 2024-11-01
Classification:	10499
Keywords:

Abstract

Virtual screening (VS) is a computational technique used in drug discovery to search libraries of small molecules in order to identify those structures which are most likely to bind to a drug target, typically a protein receptor or enzyme. I will use the computational resources to dock billions of compounds and do the scoring function of the same.