GitHub topics: drug-target-interactions

Repositories

druglogics/pydruglogics

Construct, optimize Boolean models and perform in-silico perturbations of the models.

Language: Jupyter Notebook - Size: 8.86 MB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 0 - Forks: 0

Dy1365/smiles2dta-demo

A Streamlit app for predicting drug-target binding affinity using a trained CNN model. Input SMILES strings and protein sequences for fast and accurate predictions.

Size: 1.95 KB - Last synced at: 6 days ago - Pushed at: 6 days ago - Stars: 0 - Forks: 0

dgidb/dgidb-v5

Providing interactions between drugs and genes sourced from a variety of publications and knowledgebases

Language: Ruby - Size: 25.9 MB - Last synced at: 4 days ago - Pushed at: 6 days ago - Stars: 30 - Forks: 5

sigven/pharmOncoX

Targeted and non-targeted anticancer drugs and drug regimens

Language: R - Size: 336 MB - Last synced at: 16 days ago - Pushed at: 16 days ago - Stars: 28 - Forks: 1

shimo-lab/Drug-Gene-Analogy

Predicting drug–gene relations via analogy tasks with word embeddings (Scientific Reports 15, 17240 (2025))

Language: Python - Size: 6.59 MB - Last synced at: 22 days ago - Pushed at: 22 days ago - Stars: 1 - Forks: 0

kexinhuang12345/DeepPurpose

A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)

Language: Jupyter Notebook - Size: 14.5 MB - Last synced at: 21 days ago - Pushed at: about 1 year ago - Stars: 1,059 - Forks: 291

"BioSignaLen," a computational tool designed for the rapid identification of response variations across different conditions in large datasets, hence enhancing the understanding of computational analysis outcomes and suitable for various computational studies.

Language: Python - Size: 12.4 MB - Last synced at: 22 days ago - Pushed at: 22 days ago - Stars: 1 - Forks: 0

AstraZeneca/awesome-drug-pair-scoring

Readings for "A Unified View of Relational Deep Learning for Drug Pair Scoring." (IJCAI 2022)

Size: 1.47 MB - Last synced at: 20 days ago - Pushed at: almost 3 years ago - Stars: 96 - Forks: 14

forlilab/Meeko

Interface for AutoDock, molecule parameterization

Language: Python - Size: 7.51 MB - Last synced at: about 1 month ago - Pushed at: about 2 months ago - Stars: 257 - Forks: 55

chembl/compound_target_pairs_dataset

Automatic extraction of interacting compound-target pairs from ChEMBL.

Language: Python - Size: 4.11 MB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 15 - Forks: 1

JavierDNG/dtim

A privacy-preserving, decentralized platform for sharing cybersecurity threat intelligence across organizations.

Language: Rust - Size: 58.6 KB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 0 - Forks: 0

meenub-18/ML

Machine Learning for Scientific coding

Language: Jupyter Notebook - Size: 272 KB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 0 - Forks: 0

maxischuh/BarlowDTI

Accurate prediction of drug–target interactions in drug discovery.

Language: Python - Size: 12.6 MB - Last synced at: 11 days ago - Pushed at: 6 months ago - Stars: 10 - Forks: 3

hasanulmukit/smiles2dta-demo

A Streamlit app for predicting drug-target binding affinity using a trained CNN model. Input SMILES strings and protein sequences for fast and accurate predictions.

Language: Jupyter Notebook - Size: 18.1 MB - Last synced at: 3 months ago - Pushed at: 4 months ago - Stars: 3 - Forks: 0

NethanHu/MultiKD-DTA

This paper has been accepted for publication in Interdisciplinary Sciences: Computational Life Sciences.

Language: Python - Size: 8.6 MB - Last synced at: 4 months ago - Pushed at: 4 months ago - Stars: 0 - Forks: 0

HUBioDataLab/DrugGEN

Official implementation of DrugGEN: Target Specific De Novo Design of Drug Candidate Molecules with Graph Transformer-based Generative Adversarial Networks

Language: Python - Size: 108 MB - Last synced at: 4 months ago - Pushed at: 4 months ago - Stars: 58 - Forks: 17

ZhaohanM/FusionDTI

FusionDTI utilises a Token-level Fusion module to effectively learn fine-grained information for Drug-Target Interaction Prediction.

Language: Jupyter Notebook - Size: 2.3 MB - Last synced at: 4 months ago - Pushed at: 4 months ago - Stars: 14 - Forks: 1

BIMSBbioinfo/CompassDock

Official Implementation of CompassDock

Language: Python - Size: 98.2 MB - Last synced at: 3 months ago - Pushed at: 10 months ago - Stars: 18 - Forks: 3

dmyersturnbull/mandos

Fetch pharmacological knowledge on chemical compounds and squeeze it into semantic triples. For analysis of chemical screens and training and evaluation of algorithms.

Language: Python - Size: 6.29 MB - Last synced at: 27 days ago - Pushed at: about 2 years ago - Stars: 6 - Forks: 3

MaastrichtU-IDS/predict-drug-target

Using ESM2 protein embeddings and MolecularTransformer drug embeddings to train a linear classifier to predict potential drug-targets interactions

Language: Python - Size: 2.18 MB - Last synced at: 3 months ago - Pushed at: over 1 year ago - Stars: 8 - Forks: 2

omics-datascience/BioAPI

A powerful abstraction of gene databases

Language: Python - Size: 13.2 MB - Last synced at: 7 months ago - Pushed at: 7 months ago - Stars: 5 - Forks: 0

ml-jku/hyper-dti

HyperPCM: Robust task-conditioned modeling of drug-target interactions

Language: Python - Size: 75.8 MB - Last synced at: 3 months ago - Pushed at: 10 months ago - Stars: 36 - Forks: 5

n-szulc/fingeRNAt

Software for detecting non-covalent interactions formed within complexes of nucleic acids with ligands.

Language: Python - Size: 14.4 MB - Last synced at: 4 months ago - Pushed at: about 3 years ago - Stars: 28 - Forks: 7

ha-uw/project_ifa

A comprehensive toolkit for handling various machine learning methods and datasets related to drug-target interaction (DTI).

Language: Python - Size: 1.02 GB - Last synced at: 11 months ago - Pushed at: 11 months ago - Stars: 1 - Forks: 0

cohenoa/ProteinNetworkSight

Code to accompany the paper: ”ProteinNetworkSight efficiently transforms co-expressed protein lists into interactive networks and offers suggestions for their modifications”

Language: Python - Size: 15.6 KB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 0

annaliseyang/AY-GraphDTA Fork of thinng/GraphDTA

Addressing the class imbalance problem in deep learning-based drug discovery: a graph neural network to predict drug-target binding affinity of protein fibrils

Language: Python - Size: 141 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 0

Knowledge-Graph-Hub/kg-idg

A Knowledge Graph to Illuminate the Druggable Genome

Language: Jupyter Notebook - Size: 17.9 MB - Last synced at: about 1 year ago - Pushed at: about 2 years ago - Stars: 9 - Forks: 2

cansyl/DEEPScreen

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

Language: Python - Size: 266 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 107 - Forks: 40

Lzcstan/DrugLAMP

A PyTorch-based system for highly accurate drug-target interaction predictions utilizing multi-modal large language models to discern structural affinities in drug-target pairs.

Language: Python - Size: 128 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 32 - Forks: 0

aminkhod/Drug-Target_Interaction_prediction

M.Sc-final-project

Language: Python - Size: 1.23 GB - Last synced at: about 1 year ago - Pushed at: over 5 years ago - Stars: 5 - Forks: 2

TangSoftwareLab/KiBA

An integrated drug-target bioactivity matrix across 52,498 chemical compounds and 467 kinase targets

Size: 11.7 KB - Last synced at: over 1 year ago - Pushed at: over 3 years ago - Stars: 1 - Forks: 0

neuroeeg/ANN4EEG

ANN4EEG is a convolutional neural network toolkit for EEG-mediated drug-target interaction prediction. This approach for drug-target interaction prediction can explain the mechanisms underlying complicated drug actions, as it allows the identification of similarities in the mechanisms of action and effects of psychotropic drugs.

Language: Python - Size: 53.7 KB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 10 - Forks: 1

yazdanimehdi/DeepDrugDomain

DeepDrugDomain: A versatile Python toolkit for streamlined preprocessing and accurate prediction of drug-target interactions and binding affinities, leveraging deep learning for advancing computational drug discovery.

Language: Python - Size: 24.7 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 8 - Forks: 2

Heath0/BNEMDI

Source code and dataset for paper "BNEMDI: a novel multiple features integrated model for miRNA-drug interaction prediction"

Language: Python - Size: 9.01 MB - Last synced at: over 1 year ago - Pushed at: over 3 years ago - Stars: 0 - Forks: 0

john-fante/my-machine-learning-projects

My Machine Learning Projects

Language: Jupyter Notebook - Size: 1.24 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0

cvigilv/simspread

De novo target prediction by chemical similarity-guided network-based inference

Language: Julia - Size: 263 MB - Last synced at: 4 months ago - Pushed at: over 2 years ago - Stars: 2 - Forks: 0

rongma6/QSARMPC_DTIMPC

Secure multiparty computation for privacy-preserving drug discovery

Language: Python - Size: 18 MB - Last synced at: over 1 year ago - Pushed at: over 5 years ago - Stars: 5 - Forks: 3

bbrighttaer/ivpgan

Integrated View Predictive GAN for Drug-Target Indication Prediction

Language: Python - Size: 96.6 MB - Last synced at: almost 2 years ago - Pushed at: over 5 years ago - Stars: 8 - Forks: 4

nrohani/ISCMF

ISCMF: Integrated Similarity-Constrained Matrix Factorization for Drug-Drug Interaction Prediction

Language: Python - Size: 4.35 MB - Last synced at: almost 2 years ago - Pushed at: over 4 years ago - Stars: 6 - Forks: 6

deargen/mt-dti

An official Molecule Transformer Drug Target Interaction (MT-DTI) model

Language: Python - Size: 43 KB - Last synced at: almost 2 years ago - Pushed at: over 4 years ago - Stars: 31 - Forks: 19

nrohani/NDD

Drug-Drug Interaction Predicting by Neural Network Using Integrated Similarity

Language: Python - Size: 18.5 MB - Last synced at: almost 2 years ago - Pushed at: over 4 years ago - Stars: 27 - Forks: 16

gxCaesar/VAERHNN

Voting-averaged ensemble regression and hybrid neural networks to investigate potent leads against colorectal cancer

Language: Python - Size: 8.39 MB - Last synced at: almost 2 years ago - Pushed at: over 3 years ago - Stars: 4 - Forks: 0

PaulsGitHubs/Electrophysiology-Chemical-Drug-Signal-Identification

Electrophysiology Chemical Drug Signal Identification, Fentanyl data...

Language: Python - Size: 188 MB - Last synced at: over 1 year ago - Pushed at: about 2 years ago - Stars: 2 - Forks: 0

mvolkanatalay/DEEPScreenWithTest Fork of cansyl/DEEPScreen

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

Language: Python - Size: 45.9 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0

Related Keywords

drug-target-interactions 61 drug-discovery 26 deep-learning 19 bioinformatics 17 machine-learning 15 drug-repurposing 11 drug-design 7 cheminformatics 6 drug-drug-interaction 6 pytorch 5 drug 5 computational-biology 4 bioinformatics-tool 3 drug-targets 3 chemistry 3 convolutional-neural-networks 3 python 3 graph-neural-networks 3 drug-target-affinity 3 cnn 3 neural-network 3 protein-protein-interaction 3 toolkit 2 side-effects 2 drugbank 2 drugs 2 qsar 2 cancer-research 2 open-source 2 gene-ontology 2 gnn 2 matrix-factorization 2 knowledge-graph 2 similarity-measures 2 multiparty-computation 2 dti 2 chembl 2 artificial-intelligence 2 drug-synergy 2 genetic-algorithm 2 protein-sequence 2 smiles 2 streamlit 2 graph-convolutional-networks 2 binding-affinity 2 network-embedding 2 attention-mechanism 2 r 2 prediction-model 2 molecular-docking 2 neural-networks 2 ddi 2 command-line-tool 2 2d-images-of-compounds 2 deep-neural-networks 2 classification 2 bliss 1 predictive-modeling 1 similarity 1 snf 1 cancer 1 artificial-neural-networks 1 audio-processing 1 bioelectricity 1 chemical 1 chemical-engineering 1 chemical-reactions 1 electrophysiology 1 eeg-analysis 1 eeg-classification 1 bipartite-network 1 catboost 1 xgboost 1 target-prediction 1 privacy-preserving 1 multi-view-learning 1 drug-similarity 1 feature-extraction 1 iscmf 1 link-prediction 1 manifold-learning 1 matrix-decompositions 1 affinity 1 molecule-transformer 1 mt-dti 1 protein 1 drug-similarities 1 ndd 1 medical-application 1 medical-informatics 1 medich 1 mobile 1 mobile-app 1 explainable-ai 1 gene-gene 1 sparsity-optimization 1 biological-networks 1 protein-function-associations 1 spectral-graph-analysis 1 spectral-graph-theory 1