reeds

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

A Euclidean diffusion model for structure-based drug design.

Official code repository of < CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph >

TxGNN: Zero-shot prediction of therapeutic use with geometric deep learning and clinician centered design

DrugGPT: A GPT-based Strategy for Designing Potential Ligands Targeting Specific Proteins

Mixed continous/categorical flow-matching model for de novo molecule generation.

DrugHIVE: Structure-based drug design with a deep hierarchical generative model

Pose checks for 3D Structure-based Drug Design methods

Python Suite for Advanced General Ensemble Simulations

This repository is the official code source of PPFlow: Target-Aware Peptide Design with Torsional Flow Matching (ICML2024)