coleygroup/shepherd2

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

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

Language models for drug discovery using torchrl

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

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

List of Molecular and Material design using Generative AI and Deep Learning

Awesome papers related to generative molecular modeling and design.

Generate Simple Pharmacophore Models with RDKit