Computer-aided drug design (CADD): Virtual screening and Free Energy Calculations in early stage drug development
Contact person: Osman Gani
Keywords: Molecular modeling, virtual screening, molecular dynamics simulations
Research group: Lipchem
Department of Pharmacy
G-Protein-Coupled Receptors (GPCRs) account for more than 35% of currently marketed drug targets. This project utilizes advanced computational methods to streamline drug discovery, focusing on small molecules and peptides that target GPCRs. Integrating virtual screening, molecular dynamics (MD) simulations with NAMD, and free energy calculations within a High Performance Computing (HPC) framework, we aim to identify and optimize therapeutic agents efficiently.
Initial virtual screening will filter millions of compounds to find promising candidates, followed by MD simulations to examine drug-receptor interactions. Free energy calculations will refine these choices by estimating binding affinities accurately. GPU-accelerated HPC resources will enhance computation speed and scale.
The project will focus on optimizing drug designs based on computational insights, aiming for improved binding affinity and pharmacokinetic properties. Expected outcomes include high-affinity drug candidates, molecular insights into interactions, and a robust computational workflow for future drug discovery.
Topics from methodological research:
- Virtual Screening (VS)
- Molecular Dynamics (MD) Simulations
Topics from natural sciences or technology:
- Computational Biology
- Structural Bioinformatics
External partner:
- Robert A. Saxton, University of California, Berkeley
Mentoring and internship will be offered by a relevant external partner.
