Force-field-enhanced Neural Networks optimized library

Official repository of "ODesign: A World Model for Biomolecular Interaction Design"

Toolbox for molecular animations in Blender, powered by Geometry Nodes.

Code for running BinderFlow

Protein-Ligand Binding Affinity Prediction with GNN and Transfer Learning From Protein Language Models

A set of ready to use scientific skills for Claude

A simple package for building HyRes peptide model.

One protein is all you need

Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.

PharmacoForge: Generates pharmacophores conditioned on a protein pocket using a diffusion model

Central repository for biomolecular foundation models with shared trainers and pipeline components

IntFold: A Controllable Foundation Model for General and Specialized Biomolecular Structure Prediction.

Official repository for the Boltz-1 biomolecular interaction model

RNA-ligand scoring model

OpenMM, an open-source platform for molecular dynamics (MD) simulations, is supported by an MCP server that offers a structured communication interface for task submission, management, and execution.

Molecular Property Prediction using Pretrained-BERT and Bayesian Active Learning: A Data-Efficient Approach to Drug Design

Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)

Program to find drug-like RNA-ligand binding pockets.

A tool to compare two CSV files of SMILES strings, find overlapping compounds by InChIKey prefix, and generate an HTML visualization of matching structures.

A model-context-protocol server for molecules.

Additional poses and SQM scoring results for the Wang 2015 dataset of protein-ligand complexes

Multi-domain Distribution Learning for De Novo Drug Design

React-OT is a generative transition state search model developed by DeepPrinciple, which uses Optimal Transport (OT) methods to generate deterministic transition state structures from reactants and…

Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes