SUPR
Theoretical investigation and virtual screening of small molecules to a protein target
Dnr:

NAISS 2023/22-1080

Type:

NAISS Small Compute

Principal Investigator:

Madan Kumar Shankar

Affiliation:

Uppsala universitet

Start Date:

2023-11-01

End Date:

2024-11-01

Primary Classification:

10499: Other Chemistry Topics

Webpage:

Allocation

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.