drug-design

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

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

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

An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular design

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

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

Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 oral]

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