A single model for all your molecular design tasks

OpenADMET Competition

Python package to analyse binding kinetics data with simple models

RGReco: A Unified Framework for Automated R-Group Recognition in Chemical Publications

A modern Python library for SLURM workload manager integration with workflow orchestration capabilities.

Code used to mine surfaces.

Chi is an open source Python package which is designed for PKPD modelling and model-informed precision dosing (MIPD).

AI-augmented R-group exploration in medicinal chemistry

Let LLM run your MDs.

A web-based novel drug design platform for up-to-date bioisosteric replacement

A Multi-Task Generative model for Structure-Based Drug Design

This repository provides the scripts to generate and analyze the LOBSTER dataset of small molecule superpositions. The dataset is available at https://doi.org/10.5281/zenodo.12658320.

書籍「現場で活用するための生成AIエージェント実践入門」（講談社サイエンティフィック社）で利用されるソースコード

GPU-accelerated molecular docking software: Uni-Dock 2

Generate Simple Pharmacophore Models with RDKit

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

BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries

BindCraft modified to make PyRosetta use and installation optional: no license needed

A toolkit developed to predict and analyze PROTAC-mediated ternary complexes using AlphaFold3 and Boltz-1.

Official inference framework for 1-bit LLMs