HUBioDataLab/DrugGEN

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

ShEPhERD-2 code: Interaction Profiles as a Universal Language for Generative Molecular Design

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

Language models for drug discovery using torchrl

Generative model for protein binder design for protein and small molecule targets. Combines a pretrained flow-based generative model (built on La-Proteina) with inference-time optimization.

An Open-source Drug Discovery Engine

A tool for spatially-aware molecule design and optimisation via Equivariant Diffusion and GCN

Generative biopolymer design with rich conditioning.

Agent Skills for small-molecule and protein therapeutics: cheminformatics, molecular ML, docking and dynamics, protein design platforms, and target-discovery knowledge graphs.