matthewtoholland
DPhil student in computational medicinal chemistry at the University of Oxford. BA & MSci in Natural Sciences from the University of Cambridge
University of OxfordOxford
Pinned Repositories
espsim
Scoring of shape and ESP similarity with RDKit
Boronic-Acid-Catalysis
Machine learning models for yield prediction in reactions using boronic acids as catalysts for thermally accessible direct amide bond formation.
HCIE-Notes
A collection of short notes useful for those interested in computational comparison of aromatic heterocycles.
malt
A simple tool for converting .pdb files to .mol2 files, with the incorporation of Gasteiger atomic partial charges on each atom.
matthewtoholland.github.io
resources
References, presentations and other resources
targetDB
TargetDB is a tool to quickly querry multiple publicly available databases and provide an integrated view of the information available about potential targets
Withdrawal-Calculator
A simple script to calculate the annual withdrawal required to take an interest earning account from a current value to a final value. I.e. a decreasing annuity calculator
drug_discovery_game
A game for medicinal chemists that explores the decisions made in the process of designing new drugs.
targetDB
TargetDB is a tool to quickly querry multiple publicly available databases and provide an integrated view of the information available about potential targets
matthewtoholland's Repositories
matthewtoholland/malt
A simple tool for converting .pdb files to .mol2 files, with the incorporation of Gasteiger atomic partial charges on each atom.
matthewtoholland/Boronic-Acid-Catalysis
Machine learning models for yield prediction in reactions using boronic acids as catalysts for thermally accessible direct amide bond formation.
matthewtoholland/Withdrawal-Calculator
A simple script to calculate the annual withdrawal required to take an interest earning account from a current value to a final value. I.e. a decreasing annuity calculator
matthewtoholland/HCIE-Notes
A collection of short notes useful for those interested in computational comparison of aromatic heterocycles.
matthewtoholland/matthewtoholland.github.io
matthewtoholland/resources
References, presentations and other resources
matthewtoholland/targetDB
TargetDB is a tool to quickly querry multiple publicly available databases and provide an integrated view of the information available about potential targets