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Search results for machine learning drug discovery

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machine-learning x

52 search results found

Chemprop ⭐ 1,405

Message Passing Neural Networks for Molecule Property Prediction

Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

Chemicalx ⭐ 657

A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)

NequIP is a code for building E(3)-equivariant interatomic potentials

Openchem ⭐ 450

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

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 ⭐ 183

MoleculeKit: Your favorite molecule manipulation kit

Allegro ⭐ 169

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

Ersilia ⭐ 161

The Ersilia Model Hub, a repository of AI/ML models for infectious and neglected disease research.

Reinvent4 ⭐ 150

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

Awesome Small Molecule Ml ⭐ 148

A curated list of resources for machine learning for small-molecule drug discovery

ChemML is a machine learning and informatics program suite for the chemical and materials sciences.

Pandora ⭐ 127

PANDORA Advanced Machine Learning for Data Integration, Analysis, and Insightful Discoveries in Health and Disease 💻

Chemgan Challenge ⭐ 112

Code for the paper: ChemGAN challenge for drug discovery: can AI reproduce natural chemical diversity? arXiv preprint arXiv:1708.08227.

Optimising chemical reactions using machine learning

Deepscreen ⭐ 85

DEEPScreen: Virtual Screening with Deep Convolutional Neural Networks Using Compound Images

Awesome Molecular Docking ⭐ 81

We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.

Code for the paper Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language

Source code for "Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures"

Litmatter ⭐ 55

Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.

Selformer ⭐ 55

SELFormer: Molecular Representation Learning via SELFIES Language Models

PyTrial: A Comprehensive Platform for Artificial Intelligence for Drug Development

Awesome Denovo Papers ⭐ 53

Awesome De novo drugs design papers

Awesome Computational Biology ⭐ 43

Awesome list of computational biology.

Moldqn Pytorch ⭐ 40

A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".

Official implementation of DrugGEN

Drug Drug Interaction Prediction ⭐ 30

Drug-Drug Interaction Prediction Based on Knowledge Graph Embeddings and Convolutional-LSTM Network

Computational Analysis of Novel Drug Opportunities

Interpretable AI pipeline improving binding predictions for novel protein targets and ligands

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.

Reinvent Randomized ⭐ 20

Recurrent Neural Network using randomized SMILES strings to generate molecules

Molecular Vae ⭐ 19

Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"

Calibrated Boosting Forest ⭐ 19

Original implementation of Calibrated Boosting-Forest

Interpretable AI pipeline improving binding predictions for novel protein targets and ligands

Awesome Ls Ventures ⭐ 17

Awesome list of the data and AI/ML related projects with direct Life Science Companies participation

Kgem Ensembles In Drug Discovery ⭐ 17

Source code and data repository for "Ensembles of knowledge graph embedding models improve predictions for drug discovery"

Asapdiscovery ⭐ 15

Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium

Pharmaconet ⭐ 14

Official Github for "PharmacoNet: Accelerating Large-Scale Virtual Screening by Deep Pharmacophore Modeling" (NeurIPS 2023 Workshop)

Qsprpred ⭐ 14

A tool for creating Quantitative Structure Property Relationship (QSPR) models.

Fast Bayesian optimization, quadrature, inference over arbitrary domain with GPU parallel acceleration

Targetnet ⭐ 10

Shiny Web Application for Drug Target Identification with Large-Scale Public Binding Affinities Data

2021 Icyp Mfe ⭐ 10

Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecular Fingerprint-embedded Encoding"

Awesome Ml For Biochemistry ⭐ 8

Community-curated resources for research at the intersection of AI and molecular sciences

Registry Factory ⭐ 8

An abstract implementation of the registry design pattern proposed in (Hartog et. al., 2023). Provides a factory for registries that dynamically organize modular functionalities.

Toxinpred2 ⭐ 8

An improved method for predicting toxicity of proteins

Awesome Gnn Based Drug Discovery ⭐ 8

This is a curated list of resources and tools related to using Graph Neural Networks (GNNs) for drug discovery.

Ml Ensemble Docking ⭐ 8

Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning

The repository for the course "Machine Learning in Drug Design" taught at the Jagiellonian University in 2023. The page is hosted by the machine learning research group GMUM.

Mutual Interactors: A graph-based machine learning model with applications in molecular phenotype prediction

PiLSL is a pairwise interaction learning-based graph neural network (GNN) model for prediction of synthetic lethality (SL) as anti-cancer drug targets. It learns the representation of pairwise interaction between two genes from a knowledge graph (KG).

Uqbio2023 ⭐ 6

3rd Annual Undergraduate Quantitative Biology (UQ-bio) Summer School

Insilicoq ⭐ 5

Quantum Computing and Machine Learning for Drug Design and Proteins Engineering

2020 Dili Cnn Mfe ⭐ 5

Source code and data of the paper entitled "Predicting Drug-Induced Liver Injury Using Convolutional Neural Network and Molecular Fingerprint-Embedded Features"

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