Vsevolod Shegolev
Machine Learning Researcher at Ligand Pro
Russia
Summary
👤
Senior🎓
Top SchoolVsevolod Shegolev is a machine learning researcher and computational biochemist with 8 years of experience applying ML and physics-based methods to molecular modeling and drug design. He has built enzyme models combining homology modeling, AlphaFold and molecular dynamics, established a consensus docking pipeline with strong correlation to experimental pIC50s, and designed ADMET-aware kinetics models for multiphase systems. His work spans custom force field development, large-scale subgraph/fingerprint searches across >10M compounds, and free-energy calculations via metadynamics and alchemical methods to guide inhibitor optimization. At BIOCAD he evaluated and containerized AiZynthFinder workflows and ran blinded A/B tests showing model-predicted retrosynthesis comparable to human chemists. Based in Russia and trained at MSU in computational chemistry and enzymology, he brings a rare blend of hands-on quantum/MD expertise and ML-driven pipeline engineering for translational drug discovery.
8 years of coding experience
Lomonosov Moscow State University
Russian, English
Github Skills (100)
texlive10
typesetting10
mouse-events10
xetex10
autodock10
swift10
typst10
video-player10
macos10
mpv10
trackpad9
remap9
python9
scroll9
remapping9
Programming languages (15)
Github contributions (5)
vsheg/intermediate-ml
Sep 2024 - Sep 2025
Contributions:124 pushes, 3 branches in 1 year
vsheg/moll
Sep 2023 - Nov 2025
Contributions:10 releases, 31 PRs, 106 pushes in 2 years 2 months
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