Deep functional residue identification

Fast deep learning methods for large-scale protein-protein interaction screening

PLACER is graph neural network for local prediction of protein-ligand conformational ensembles.

Data repository for "Fine-tuning protein language models boosts predictions across diverse tasks"

Jupyter Notebooks for learning the PyRosetta platform for biomolecular structure prediction and design

Code for running RFdiffusion

Virus Protein Structural Analysis Toolkit

Trainable, memory-efficient, and GPU-friendly PyTorch reproduction of AlphaFold 2

Practical Cheminformatics Tutorials

scripts and notebooks from sanbomics

Simple protein-ligand complex simulation with OpenMM

Evolutionary conservation estimation of residues or nucleotides

Virtual screening approach for fragments selection and merging to lead-like compounds