Title:	The ZINC database
DNr:	NAISS 2023/6-225
Project Type:	NAISS Medium Storage
Principal Investigator:	Jens Carlsson <jens.carlsson.lab@gmail.com>
Affiliation:	Uppsala universitet
Duration:	2023-07-10 – 2024-09-01
Classification:	10601 10407 30103
Homepage:	http://www.carlssonlab.org/
Keywords:

Abstract

Our research focuses on computational studies of G protein-coupled receptors (GPCRs) and viral enzymes. GPCRs constitute the largest family of eukaryotic membrane proteins and are involved in essential physiological processes. They are also important therapeutic targets and >30% of all drugs mediate their effect by modulating members of this family. By combining atomic resolution models of GPCRs with molecular docking screens of large databases, we predict ligands computationally and test these experimentally to identify novel chemical probes. Identified GPCR ligands can be used to understand receptor function and serve as starting points for drug discovery. Since the start of the COVID-19 pandemic, part of our research is also focused on the identification of inhibitors of viral proteases. By utilizing virtual screens and machine learning, we discover inhibitors of SARS-CoV-2 with the goal to develop broad-spectrum antiviral drugs. In all these projects, we need to use the ZINC chemical library and storage of this database is the focus of the application. Our current research is funded by several major funding agencies (e.g., VR, ERC, and KAW).