Title:	Hit-based drug discovery on VEGFR-2 inhibitors
DNr:	NAISS 2023/22-731
Project Type:	NAISS Small Compute
Principal Investigator:	Federico Riu <federico.riu@kemi.uu.se>
Affiliation:	Uppsala universitet
Duration:	2023-07-03 – 2024-08-01
Classification:	10603
Keywords:

Abstract

This project focuses on molecular dynamics calculations for a hit-based drug discovery screening of a set of ligands that are supposed to have antitumor activity, acting as inhibitors of a tyrosine kinase protein, VEGFR2. We want to explore the ligand/protein interactions and compare them to the affinity of a marketed drug for the treatment of renal cell carcinoma (RCC), known to be an active VEGFR2 inhibitor.