Theoretical investigation and virtual screening of small molecules to a protein target
||Theoretical investigation and virtual screening of small molecules to a protein target|
||NAISS Small Compute|
||Madan Kumar Shankar <email@example.com>|
||2023-11-01 – 2024-11-01|
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.