drug-design
There are 155 repositories under drug-design topic.
AspirinCode/papers-for-molecular-design-using-DL
List of Molecular and Material design using Generative AI and Deep Learning
Mariewelt/OpenChem
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
MolecularAI/REINVENT4
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
datamol-io/datamol
Molecular Processing Made Easy.
arneschneuing/DiffSBDD
A Euclidean diffusion model for structure-based drug design.
chemosim-lab/ProLIF
Interaction Fingerprints for protein-ligand complexes and more
igashov/DiffLinker
DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
guanjq/targetdiff
The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
forlilab/Meeko
Interface for AutoDock, molecule parameterization
EDAPINENUT/CBGBench
Official code repository of < CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph >
AngelRuizMoreno/Jupyter_Dock
Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.
mims-harvard/TxGNN
TxGNN: Zero-shot prediction of therapeutic use with geometric deep learning and clinician centered design
Dunni3/FlowMol
Mixed continous/categorical flow-matching model for de novo molecule generation.
LPDI-EPFL/masif-neosurf
MaSIF-neosurf: surface-based protein design for ternary complexes.
sandbox-quantum/Tangelo
A python package for exploring end-to-end chemistry workflows on quantum computers and simulators.
futianfan/clinical-trial-outcome-prediction
benchmark dataset and Deep learning method (Hierarchical Interaction Network, HINT) for clinical trial approval probability prediction, published in Cell Patterns 2022.
LIYUESEN/druggpt
DrugGPT: A GPT-based Strategy for Designing Potential Ligands Targeting Specific Proteins
joofio/py4chemoinformatics
Python for chemoinformatics
LPDI-EPFL/DrugFlow
Multi-domain Distribution Learning for De Novo Drug Design
jssweller/DrugHIVE
DrugHIVE: Structure-based drug design with a deep hierarchical generative model
Thinklab-SJTU/awesome-molecular-docking
We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.
AstraZeneca/awesome-drug-pair-scoring
Readings for "A Unified View of Relational Deep Learning for Drug Pair Scoring." (IJCAI 2022)
chao1224/ProteinDT
A Text-guided Protein Design Framework, Nat Mach Intell 2025 (https://www.nature.com/articles/s42256-025-01011-z)
asarigun/awesome-denovo-papers
Awesome De novo drugs design papers
cch1999/posecheck
Pose checks for 3D Structure-based Drug Design methods
BALL-Project/ball
The Biochemical Algorithms Library
EDAPINENUT/ppflow
This repository is the official code source of PPFlow: Target-Aware Peptide Design with Torsional Flow Matching (ICML2024)
futianfan/reinforced-genetic-algorithm
Structure-based Drug Design; Reinforcement Learning and Genetic Algorithm
biocheming/watvina
implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking
coleygroup/shepherd
Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]
Networks-Learning/nevae
Code and data for "NeVAE: A Deep Generative Model for Molecular Graphs", AAAI 2019
SteshinSS/lohi_splitter
Lo-Hi Splitter for Modern Splits of Molecular Datasets
lucidrains/neural-plexer-pytorch
Implementation of Nvidia's NeuralPlexer, for end-to-end differentiable design of functional small-molecules and ligand-binding proteins, in Pytorch
RyanZR/labodock
LABODOCK: A Colab-Based Molecular Docking Tools
kotori-y/Scopy
An integrated negative design python library for desirable HTS/VS database design