United States Patent
Publications
A body of work in computational drug discovery.
Peer-reviewed research across medicinal chemistry, machine learning, and molecular modelling — alongside openly shared workflows the global community can build on.
Full list on Google Scholar →41
Peer-reviewed papers
01
US patent
1
Co-authored book chapter
5+
Open workflows & datasets
Patent
Workflows & open resources
MDNotebooks — Jupyter for Molecular Dynamics
44★ on GitHub. A growing library of MD analysis notebooks in Tcl/Python.
Jupyter Notebook for Protein Modelling with MODELLER
End-to-end homology-modelling protocols, openly published for the community.
KNIME Workflows for CADD & Cheminformatics
Reusable visual pipelines for computer-aided drug design.
COVID-19 SARS-CoV-2 Targets & Small-Molecule Data
Targets, ligands, and in-silico analysis released during the pandemic response.
QSAR dataset — Anti-melanogenic Tyrosinase Inhibitors
Curated QSAR dataset accompanying published modelling work.