Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
- drug-discovery
- quantum-chemistry
- deep-learning
- biology
Repository Index
47,133 repositories indexed
1–24 of 27 · Most stars
Official repository for the Boltz biomolecular interaction models
- binding-prediction
- drug-discovery
- protein-structure
Message Passing Neural Networks for Molecule Property Prediction
- machine-learning
- chemistry
- neural-networks
- drug-discovery
Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
- diffusion-models
- docking
- binding
- computational-biology
A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)
- drug-repurposing
- deep-learning
- drug-target-interactions
- toolkit
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
- machine-learning
- generative-models
- drug-discovery
- benchmark
Python package for graph neural networks in chemistry and biology
- deep-learning
- graph-neural-networks
- dgl
- cheminformatics
A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
- deep-learning
- pytorch
- deep-chemistry
- graph-neural-network
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
An open library for the analysis of molecular dynamics trajectories
- molecular-dynamics
- python
- mdtraj
- rmsd
Molecular Processing Made Easy.
- python
- molecule
- rdkit
- drug-discovery
A Euclidean diffusion model for structure-based drug design.
- ddpm
- drug-design
- equivariance
- generative-model
Universal cheminformatics toolkit, utilities and database search tools
- indigo
- bingo
- cheminformatics
- chemistry
Deep Reinforcement Learning for de-novo Drug Design
- deeplearning
- reinforcement-learning
- cheminformatics
- molecular-modeling
The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
- ai-for-science
- diffusion-models
- drug-design
- equivariant-networks
GraphDTA: Predicting drug-target binding affinity with graph neural networks
Source code for "DeepDTA: deep drug-target binding affinity prediction"
- protein-ligand-interactions
- convolutional-neural-networks
A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discovery.
Molecule Validation and Standardization
- rdkit
- python
- chemistry
- cheminformatics
Simple RDKit molecule editor GUI using PySide
ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
- quantum-mechanics
- materials-informatics
- data-science
- machine-learning
LLM for Drug Editing, ICLR 2024
- chatgpt
- conversation
- drug
- drug-discovery
Chemical 2D structure editor application/applet based on the Chemistry Development Kit
- blueobelisk
- java
- chemistry
The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.