Practical Cheminformatics patwalters.github.io

AI in Drug Discovery - Please Stop Fishing in the Bathtub!

patwalters.github.io·4w

Practical Cheminformatics with Marimo

patwalters.github.io·7w

Can Gemini Search the ChEMBL Database?

patwalters.github.io·8w

Performing Exploratory Data Analysis on the OpenADMET ExpansionRx Blind Challenge Dataset

patwalters.github.io·17w

We Still Haven’t Found What We’re Looking For - The Continuing Evolution of Protein-Ligand Co-Folding Methods

patwalters.github.io·18w

Just Because You Published It Doesn’t Mean It’s Right

patwalters.github.io·24w

Time For a New Adventure

patwalters.github.io·25w

Redoing the Boltz-1 Analysis of Orthosteric and Allosteric Ligand Cofolding with Boltz-2

patwalters.github.io·32w

Three Papers Demonstrating That Cofolding Still Has a Ways to Go

patwalters.github.io·33w

GNN’s can extrapolate for some properties, but there’s a trick

patwalters.github.io·42w