Patrick Walters's Projects
K-Means clustering of molecules with the FASS library from Facebook AI Research
Further analysis of the data in https://chemrxiv.org/articles/Validation_of_AMBER_GAFF_for_Relative_Free_Energy_Calculations/7653434
Software tools for fragment-based drug discovery (FBDD)
An implementation of the Free-Wilson SAR analysis method using the RDKit
GPU KMeans example
Some experiments with interaction fingerprints
Interactive plots with chemical structures
Code to accompany Comparing Classification Models - A Practical Tutorial
Repository to track public questions, comments, feature requests, etc.
A slight refactoring of https://github.com/isidroc/kekulescope
K-means clustering
Resources for Learning Cheminformatics with the RDKit
Code to accompany my blog post "How Good Can (Should) My Model Be"
Model Evaluation Toolkit
Validation sets, and associated commentary, for machine learning in drug discovery
Some explorations of LLMs using Molfeat
Code to accompany my blog post Analyzing the SARS-CoV-2 Main Protease (MPro) Structures
Code to accompany my blog post Multiple Comparisons, Non-Parametric Statistics and Post-Hoc Tests
batch search for compound neighbors
Benchmark Tests of Neural Graph Fingerprints
Code to accompany my blog post on plotting distributions
Practical Cheminformatics Blog Posts
Practical Cheminformatics Tutorials
Molecular Property Prediction using GP with a SOAP kernel
Simple ML model for performing QSAR
Some demos using Nvidia RAPIDS for Cheminformatics