Patrick Walters's Projects
Python source code for 3D/MI/QSAR models
Supporting Data for Acid-Base Paper
In process work on active learning tutorials
Reproducing results from "A Deep Learning Approach to Antibiotic Discovery"
Collaboration with David
Benchmarking Gaussian Process Regression on the MoleculeACE dataset
Benchmarking the MAP4 fingerprint in regression models
Benchmarking the benchmarks
Looking at drug properties over time
Code from my GRC talk and the subsequent hands-on session
Slides from my 2019 CADD GRC Talk
Utilities for CASP
ChEMBL Similarity Search
These files are meant to accompany "What are our models really telling us? A practical tutorial on avoiding common mistakes when building predictive models"
Tools for comparing regression models
Some ideas on methods for comparing classification models
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
Code to accompany my talk "Integrating data visualization into the drug discovery workflow" at ACS Boston 2015
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
Example code from the book "Deep Learning for the Life Sciences"
Comparing traditional and delta learning with LightGBM
Code to accompany my blog post "Dissecting the Hype With Cheminformatics"
Comparing methods for identifying drug-like molecules
Code to accompany "Practical Cheminformatics With Open Source Software"
Code for assigning molecular symmetry