jule-c/flowr

A Unified 3D Generative Model for Synthesizable Structure-Based Drug Design.

The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.

A geometric flow matching model for generative protein-ligand docking and affinity prediction. (ISMB 2025)

Language models for drug discovery using torchrl

AutoDock Vina

Official implementation of DrugGEN: Target Specific De Novo Design of Drug Candidate Molecules with Graph Transformer-based Generative Adversarial Networks

Multi-stage Riemannian flow matching for physically valid molecular docking, with GNINA scoring, PoseBusters filtering, CLI inference, and benchmarks.