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Search results for drug discovery
drug-discovery
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170 search results found
Deeplearningexamples
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12,073
State-of-the-Art Deep Learning scripts organized by models - easy to train and deploy with reproducible accuracy and performance on enterprise-grade infrastructure.
Deepchem
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4,876
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
Chemprop
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1,405
Message Passing Neural Networks for Molecule Property Prediction
Torchdrug
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1,297
A powerful and flexible machine learning platform for drug discovery
Graphein
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932
Protein Graph Library
Tdc
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889
Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science
Deeppurpose
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826
A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)
Moses
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730
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
Biopandas
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673
Working with molecular structures in pandas DataFrames
Chemicalx
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657
A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
Dgl Lifesci
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558
Python package for graph neural networks in chemistry and biology
Gnina
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495
A deep learning framework for molecular docking
Nequip
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478
NequIP is a code for building E(3)-equivariant interatomic potentials
Openchem
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450
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
Awesome Pretrain On Molecules
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440
[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models
Datamol
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427
Molecular Processing Made Easy.
Equibind
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321
EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
Htmd
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233
HTMD: Programming Environment for Molecular Discovery
Release
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232
Deep Reinforcement Learning for de-novo Drug Design
Jupyter_dock
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215
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.
Ligan
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206
Deep generative models of 3D grids for structure-based drug discovery
Best Of Atomistic Machine Learning
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203
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
P2rank
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193
P2Rank: Protein-ligand binding site prediction tool based on machine learning. Stand-alone command line program / Java library for predicting ligand binding pockets from protein structure.
Moleculekit
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183
MoleculeKit: Your favorite molecule manipulation kit
Allegro
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169
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
Ersilia
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161
The Ersilia Model Hub, a repository of AI/ML models for infectious and neglected disease research.
Yank
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150
An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
Reinvent4
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150
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Awesome Small Molecule Ml
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148
A curated list of resources for machine learning for small-molecule drug discovery
Awesome Drug Discovery Knowledge Graphs
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144
A collection of research papers, datasets and software related to knowledge graphs for drug discovery. Accompanies the paper "A review of biomedical datasets relating to drug discovery: a knowledge graph perspective" (Briefings in Bioinformatics, 2022)
Chemml
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142
ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
Fragmenstein
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139
Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
Drug Computing
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131
Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.
Pandora
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127
PANDORA Advanced Machine Learning for Data Integration, Analysis, and Insightful Discoveries in Health and Disease 💻
Bidd Molmap
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125
MolMapNet: An Efficient ConvNet with Knowledge-based Molecular Represenations for Molecular Deep Learning
Deeplytough
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115
DeeplyTough: Learning Structural Comparison of Protein Binding Sites
Chemgan Challenge
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112
Code for the paper: ChemGAN challenge for drug discovery: can AI reproduce natural chemical diversity? arXiv preprint arXiv:1708.08227.
Rdkit Js
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103
A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .
Chatdrug
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96
LLM for Drug Editing, ICLR 2024
Summit
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92
Optimising chemical reactions using machine learning
Deepscreen
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85
DEEPScreen: Virtual Screening with Deep Convolutional Neural Networks Using Compound Images
Awesome Molecular Docking
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85
We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.
Equidock_public
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81
EquiDock: geometric deep learning for fast rigid 3D protein-protein docking
Moleculestm
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81
Multi-modal Molecule Structure-text Model for Text-based Editing and Retrieval, Nat Mach Intell 2023 (https://www.nature.com/articles/s42256-023-00759-
Deepaffinity
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80
Protein-compound affinity prediction through unified RNN-CNN
Ciga
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77
[NeurIPS 2022] Learning Causally Invariant Representations for Out-of-Distribution Generalization on Graphs
Deep Drug Coder
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75
A tensorflow.keras generative neural network for de novo drug design, published in Nature Machine Intelligence while working at AstraZeneca.
Drugex
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74
De Novo Drug Design with RNNs and Transformers
Chemcpa
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71
Code for "Predicting Cellular Responses to Novel Drug Perturbations at a Single-Cell Resolution", NeurIPS 2022.
Transformercpi
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71
TransformerCPI: Improving compound–protein interaction prediction by sequence-based deep learning with self-attention mechanism and label reversal experiments(BIOINFORMATICS 2020) https://doi.org/10.1093/bioinformatics/btaa524
Clamp
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71
Code for the paper Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language
Typedb Bio
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67
TypeDB Bio: Biomedical Knowledge Graph
Dd_protocol
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67
Official repository for the Deep Docking protocol
Mxmnet
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66
Source code for "Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures"
Awesome Deep Learning 4 Life Sciences
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65
A collection of resources for Deep Learning in Python for Life Sciences (with focus on biotech and pharma).
Litmatter
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55
Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.
Selformer
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55
SELFormer: Molecular Representation Learning via SELFIES Language Models
Druggpt
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55
DrugGPT: A GPT-based Strategy for Designing Potential Ligands Targeting Specific Proteins
Pytrial
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54
PyTrial: A Comprehensive Platform for Artificial Intelligence for Drug Development
Py4chemoinformatics
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53
Python for chemoinformatics
Awesome Denovo Papers
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53
Awesome De novo drugs design papers
Biosimspace
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48
An interoperable Python framework for biomolecular simulation.
Reinforced Genetic Algorithm
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46
Structure-based Drug Design; Reinforcement Learning and Genetic Algorithm
Quantum Computing Exploration For Drug Discovery On Aws
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45
Deploy a solution to research on drug discovery problems using quantum computing and classical computing resources.
Matcher
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44
Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over searching structure/activity relationships (SAR) derived from large datasets, and takes the form of an accessible web application with simple deployment. Matcher is built around the mmpdb platform.
Rxdock
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43
RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patched rDock. [IMPORTANT NOTE: pull requests should be posted on GitLab, this is a read-only source code mirror]
Awesome Computational Biology
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43
Awesome list of computational biology.
Moldqn Pytorch
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40
A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".
Geoldm
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38
Geometric Latent Diffusion Models for 3D Molecule Generation
Targeting2019 Ncov
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37
Information sharing portal about nCov/SARS/MERS for drug discovery
Ligdream
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34
Novel molecules from a reference shape!
Gnina Torch
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33
🔥 PyTorch implementation of GNINA scoring function for molecular docking
Skywalkr
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33
code for Gogleva et al manuscript
Scopy
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32
An integrated negative design python library for desirable HTS/VS database design
Sumgnn
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32
This is the repo for the paper `SumGNN: Multi-typed Drug Interaction Prediction via Efficient Knowledge Graph Summarization'. (published in Bioinformatics'21)
Protwis
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31
Protwis is the backbone of the GPCRdb. The GPCRdb contains reference data, interactive visualisation and experiment design tools for G protein-coupled receptors (GPCRs).
Druggen
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31
Official implementation of DrugGEN
Drug Drug Interaction Prediction
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30
Drug-Drug Interaction Prediction Based on Knowledge Graph Embeddings and Convolutional-LSTM Network
Hyper Dti
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29
HyperPCM: a HyperNetwork approach to drug-target interaction (DTI) prediction.
Cando
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29
Computational Analysis of Novel Drug Opportunities
Rcpi
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28
Molecular informatics toolkit with a comprehensive integration of bioinformatics and cheminformatics tools for drug discovery.
Ai Bind
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27
Interpretable AI pipeline improving binding predictions for novel protein targets and ligands
Kgem In Drug Discovery
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26
Code to accompany the "Understanding the Performance of Knowledge Graph Embeddings in Drug Discovery" manuscript (Artificial Intelligence in the Life Sciences, 2022)
Gflownet
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25
A PyTorch implementation of a Generative Flow Network (GFlowNet) proposed by Bengio et al. (2021)
Kg4sl
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25
Synthetic lethality (SL) is a promising gold mine for the discovery of anti-cancer drug targets. KG4SL is the first graph neural network (GNN)-based model that uses knowledge graph for SL prediction.
Drac
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24
Extracting Patients' information from clinical notes and export them to an OMOP CDM database.
Amidd
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23
Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)
Txgnn
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23
TxGNN: Zero-shot prediction of therapeutic use with geometric deep learning and clinician centered design
Pyplif Hippos
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22
HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS
Dst
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22
(differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)
Paccmann_rl
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20
Code pipeline for the PaccMann^RL in iScience: https://www.cell.com/iscience/fulltext/S2589-0042(
Rdock
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20
rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It is designed for High Throughput Virtual Screening (HTVS) campaigns and Binding Mode prediction studies.
Reinvent Randomized
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20
Recurrent Neural Network using randomized SMILES strings to generate molecules
Bbar
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20
Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)
Drac
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19
Extracting Patients' information from clinical notes and export them to an OMOP CDM database.
Calibrated Boosting Forest
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19
Original implementation of Calibrated Boosting-Forest
Molecular Vae
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19
Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
Mimosa
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18
MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization (AAAI 21')
Screenlamp
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18
screenlamp is a Python toolkit for hypothesis-driven virtual screening
Drug2ways
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18
A Python package for drug discovery by analyzing causal paths on multiscale networks
1-100 of 170 search results
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