Title:	In silico design of anticancer drugs
DNr:	NAISS 2024/22-1543
Project Type:	NAISS Small Compute
Principal Investigator:	Evert Homan <evert.homan@ki.se>
Affiliation:	Karolinska Institutet
Duration:	2024-12-01 – 2025-12-01
Classification:	30103
Homepage:	https://helleday.org/
Keywords:

Abstract

The research of our group is focused on exploiting vulnerabilities in the DNA replication machinery and metabolism of cancer cells to develop chemical probes and ultimately novel treatments for cancer. In most projects we have access to high-resolution crystal structures of the target proteins, providing atom-resolution information on how ligands bind to the target. These structures will be used for ultra-large virtual fragment screening, structure-based lead generation, as well as AI-based generative design of novel ligands with improved properties. Designed molecules will be sourced from on-demand libraires or synthesized in our lab and then tested for activity in iterative design-make-test-analyze cycles.