Gregory Ross
Research Leader at Isomorphic Labs
United Kingdom
Summary
👤
Senior🎓
Top SchoolGregory Ross is a research leader and computational chemist with 10 years of experience developing physics-based sampling methods and machine-learning tools for drug discovery. He combines a DPhil in Molecular Biophysics from Oxford with hands-on industry experience at Isomorphic Labs and six years leading method development at Schrödinger. His work spans rigorous statistical approaches, enhanced sampling, and ML-driven modeling to accelerate ligand design and binding prediction. Gregory’s background in physics (MPhys, Warwick) underpins a quantitative, first-principles approach to biological problems, while his postdoctoral roles at Southampton and Memorial Sloan Kettering added translational and biomedical perspectives. He is equally comfortable prototyping new algorithms and integrating them into production research pipelines, often bridging the gap between academic rigor and industrial scale. Colleagues describe him as a scientist-developer who turns complex theoretical ideas into practical tools that materially advance drug discovery projects.
10 years of coding experience
5 years of employment as a software developer
DPhil, Molecular Biophysics, DPhil, Molecular Biophysics at University of OxfordMPhys, Physics, First class honours, MPhys, Physics, First class honours at University of Warwick
Github Skills (27)
molecular-simulation9
simulation9
mcmc9
monte-carlo9
python8
testbed8
computational-chemistry7
gpu7
bayesian7
high-performance7
cuda7
modeling6
chemistry6
pdb5
retrieval5
Programming languages (4)
Github contributions (5)
choderalab/saltswap
May 2016 - Oct 2017
Package to fluctuate the number of counterions in an OpenMM simulation
Contributions:2 releases, 246 commits, 27 PRs in 1 year 5 months
simulationopenmm
gregoryross/Walkthroughs
May 2016 - Mar 2017
Contributions:15 commits, 11 pushes, 2 branches in 9 months
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