#Drug-design
Showing 16 of 16 repositories tagged #drug-design, ranked by stars
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.
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
A Euclidean diffusion model for structure-based drug design.
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
DrugHIVE: Structure-based drug design with a deep hierarchical generative model
A Text-guided Protein Design Framework, Nat Mach Intell 2025 (https://www.nature.com/articles/s42256-025-01011-z)
Readings for "A Unified View of Relational Deep Learning for Drug Pair Scoring." (IJCAI 2022)
Awesome De novo drugs design papers
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)
Implementation of Nvidia's NeuralPlexer, for end-to-end differentiable design of functional small-molecules and ligand-binding proteins, in Pytorch
DrugGen: Advancing Drug Discovery with Large Language Models and Reinforcement Learning Feedback
An interactive web-based UI app for REINVENT that enables users to generate input files for running REINVENT calculations.
A generative AI framework for 3D molecular generation and data-driven molecular design in computational chemistry.