IntroductionOne factor often overlooked when applying machine learning (ML) in small-molecule drug discovery is the influence of tautomers on model predictions. Drug-like molecules, especially those c...

Introduction A few things motivated this post.   Some recent discussions about the virtues of LightGBM vs XGBoost Posts on TabPFN by Jon...

As readers know that recent version of RDKit supports XYZ format which is used in quantum chemistry field. The format doesn't have information of bond order. So to re-construct from the information bond order determination step is required. Recently I found useful function for determining the order in rdkit and Greg wrote useful post almost two years ago I think it's worth to read.

Machine Learning in Drug Discovery Resources 2024. Contribute to PatWalters/resources_2025 development by creating an account on GitHub.

Colab Notebooks covering deep learning tools for biomolecular structure prediction and design - Graylab/DL4Proteins-notebooks

Use your well-deserved Christmas holidays to spend time with your loved ones and explore the new release of ChEMBL 35!            This fresh...

We present a simple method for assigning accurate confidence levels to molecular property predictions from regression models. These confidence levels are easy to interpret and useful for making decisi...

To amplify on what Pat Walters said (quotes from Gabriel Corso's post in italics): It only took a few days (in August 2023) for Ann Cleves, Pat, and me to figure out that the original DiffDock work ha...

Responding to our analysis, the DiffDock authors contend they were not responsible for developing the benchmark dataset or its data splits. Instead, they relied on previously published datasets and sp...

You may have seen a recent pre-print [1] from Jain et al. with strongly worded claims against the experimental results in our DiffDock paper [2].