Computer-aided drug design (CADD): Virtual screening (VS) and molecular dynamics (MD) simulations in early stage drug development
Contact person: Osman Gani
Keywords: Computer-aided drug design (CADD), Virtual screening (VS), Molecular dynamics (MD) simulations, Computational Chemistry
Research group: Lipchem
Department of Pharmacy
Computer-aided drug design (CADD) techniques, including virtual screening (VS) and molecular dynamics (MD) simulations, are instrumental in the early stages of drug development. Recent breakthroughs in molecular structure determination both in experiment (x-ray crystallography and cryo-EM) and homology modeling (e.g., DeepMind’s Alphafold) have ushered a hope for accelerated pace in structure-based drug design against G-protein coupled receptor (GPCRs). During last 2-3 decades there have been tremendous developments in computational algorithms in VS and MD, which are complementary to other computational advances in bioinformatics in understanding human biology and diseases. These developments offer efficient ways to identify potential drug candidates, understand their interactions with target proteins, and optimize their properties. VS and MD simulations have become the cross roads where developments in computer hardware, software and algorithms converge. However, they converge in order to find new drugs against diseases, or to repurpose existing drugs against other diseases than they were previously intended for.
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.
