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Simple pipeline to execute molecular docking experiments
Multi-domain Distribution Learning for De Novo Drug Design
ATOMICA: Learning Universal Representations of Intermolecular Interactions
AI-driven completion of the human Interactome for rare disease-related target discovery
A geometric flow matching model for generative protein-ligand docking and affinity prediction. (ISMB 2025)
A Python wrapper around Bacting (https://github.com/egonw/bacting)
Bacting is an open-source platform for chemo- and bioinformatics based on Bioclipse that defines a number of common domain objects and wraps common functionality, providing a toolkit independent, s…
A model-context-protocol server for molecules.
PDBClean helps create a curated ensemble of molecular structures
The official open-source repository for AutoMolDesigner, an easy-to-use Python application dedicated to automated molecular design.
Biological Relationships - Biorels data preparation infrastructure for biology and drug discovery
Program to find drug-like RNA-ligand binding pockets.
DrugHIVE: Structure-based drug design with a deep hierarchical generative model
MMCLKin, an attention consistency-guided multimodal and multiscale contrastive learning framework for efficient and accurate prediction of kinase-inhibitor activity and selectivity
Deep learning datasets for RNA 3D and 2.5D structures.
Implementation of AlphaFold 3 in PyTorch Lightning + Hydra
Highly accurate discovery of terpene synthases powered by machine learning
Codebase for the paper "Systematic comparison of Generative AI-Protein Models" by Alexander J Barnett, Rajendra KC, Pratikshya Pandey, Pamodha Somasiri, Kirsten A Fairfax, Sandy Hung, Alex W Hewitt…