drug-target-interactions

There are 9 repositories under drug-target-interactions topic.

kexinhuang12345 / DeepPurpose
A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)
drug-repurposing deep-learning drug-target-interactions toolkit covid19 virtual-screening drug-discovery ppi ddi dti-prediction drug-property-prediction protein-function-prediction repurposing-drugs qsar side-effects drug-drug-interaction protein-protein-interaction drug-target-interaction bioinformatics
Language:Jupyter Notebook 918
cansyl / DEEPScreen
DEEPScreen: Virtual Screening with Deep Convolutional Neural Networks Using Compound Images
drug-discovery drug-repurposing machine-learning deep-learning convolutional-neural-networks 2d-images-of-compounds drug-target-interactions prediction-model bioinformatics cheminformatics hyper-parameter-optimization performance-evaluation command-line-tool
Language:Python 107
awesome-drug-pair-scoring
AstraZeneca / awesome-drug-pair-scoring
Readings for "A Unified View of Relational Deep Learning for Drug Pair Scoring." (IJCAI 2022)
ddi drug-synergy synergy-prediction deep-chemistry chemistry polypharmacy deep-learning machine-learning relational-learning drug-combination drug-drug-interaction drug-repurposing drug-design drug-target-interactions drug gcn gnn knowledge-graph graph-neural-network decagon
85
HUBioDataLab / DrugGEN
Official implementation of DrugGEN
deep-learning denovo-design drug-discovery drug-target-interactions generative-adversarial-network generative-models graph-neural-networks machine-learning pytorch transformer
Language:Python 41
deargen / mt-dti
An official Molecule Transformer Drug Target Interaction (MT-DTI) model
mt-dti dti drug-target-interactions molecule-transformer drug protein affinity drug-discovery
Language:Python 35
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.
attention-mechanism contrastive-learning drug-target-interactions multimodal-large-language-models
Language:Python 31
ml-jku / hyper-dti
HyperPCM: Robust task-conditioned modeling of drug-target interactions
deep-learning drug-discovery hypernetworks drug-target-interactions proteochemometrics pytorch
Language:Python 31
nrohani / NDD
Drug-Drug Interaction Predicting by Neural Network Using Integrated Similarity
drug-similarities neural-network deep-neural-networks ndd drug-discovery drug-drug-interaction drug-target-interactions predictive-modeling neural-networks similarity similarity-measures snf
Language:Python 27
fingeRNAt
n-szulc / fingeRNAt
Software for detecting non-covalent interactions formed within complexes of nucleic acids with ligands.
nucleic-acids bioinformatics-tool structural-bioinformatics rna-ligand-complexes ligand-receptor-interaction drug-target-interactions ligand-target bioinformatics scientific-computing ligand-complex structural-interaction-fingerprint rna dna interactions molecular-interactions
Language:Python 24
sigven / pharmOncoX
Targeted and non-targeted anticancer drugs and drug regimens
cancer-data drug-target-interactions pharmacology drug-targets oncology-data r drug
Language:R 24
deargen / MT-ENet
Repository for "Improving evidential deep learning via multi-task learning," published in AAAI2022
deep-learning uncertainty-estimation evidential-deep-learning empirical-bayes drug-target-interactions drug-discovery uncertainty-quantification multitask-learning pytorch aaai machine-learning bayesian-neural-networks
Language:Python 16
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.
bioinformatics drug-discovery drug-repurposing drug-target-affinity drug-target-interactions
Language:Python 13
Zainul-Code / Medich-App
Medich is an application that raises the problem of satisfaction related to BPJS, especially in the lower classes, with Medich being able to solve all these problems. Medich has a Donation feature that will be very useful for the Community
mobile bpjs donations drug-target-interactions healty medical-application medical-informatics mobile-app drug-market medich android android-studio firebase kotlin
Language:Kotlin 12
zhanglu-cst / Drug-Target-Interaction
Predict whether the protien sequence and the drug SMILES will be interact with each other
dti drug-target-interactions
Language:Python 12
deep-purpose-tutorial
ssiddhantsharma / deep-purpose-tutorial
Repository for the HackBio'2021 Internship for Team Drug-Development-A
drug-discovery bioinformatics toolkit deep-learning drug-repurposing drug-design drug-target-interactions drug-drug-interaction drug-targets cheminformatics tutorial
Language:Jupyter Notebook 11
dgidb / dgidb-v5
Providing interactions between drugs and genes sourced from a variety of publications and knowledgebases
bioinformatics biomedical-data-science drug-target-interactions genomics
Language:Ruby 10
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.
eeg-classification eeg-analysis drug-target-interactions deep-learning convolutional-neural-networks
Language:Python 10
bbrighttaer / ivpgan
Integrated View Predictive GAN for Drug-Target Indication Prediction
bioinformatics deep-learning drug-discovery drug-target-interactions multi-view-learning
Language:Python 8
Knowledge-Graph-Hub / kg-idg
A Knowledge Graph to Illuminate the Druggable Genome
knowledge-graph drug-target-interactions biolink monarchinitiative
Language:Jupyter Notebook 8
rongma6 / QSARMPC_DTIMPC
Secure multiparty computation for privacy-preserving drug discovery
multiparty-computation drug-target-interactions qsar privacy-preserving computational-biology machine-learning
Language:Python 7
VeaLi / MLT-LE
MLT-LE: predicting drug–target binding affinity with multi-task residual neural networks : https://arxiv.org/abs/2209.06274
drug-target-affinity protein-ligand-interactions drug-target-interactions dta
Language:Python 7
nrohani / ISCMF
ISCMF: Integrated Similarity-Constrained Matrix Factorization for Drug-Drug Interaction Prediction
drugs iscmf drug-discovery drug-drug-interaction drugbank similarity-measures matrix-factorization manifold-learning drug-repurposing drug drug-target-interactions drug-design bioinformatics machine-learning matrix-decompositions link-prediction classification drug-similarity feature-extraction
Language:Python 6
aminkhod / Drug-Target_Interaction_prediction
M.Sc-final-project
bioinformatics drug-target-interactions drug-repurposing data-science validation survey-analysis python r matlab biological-data
Language:Python 5
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.
activity binding chembl cheminformatics drug-target-interactions filter
Language:Python 5
omics-datascience / BioAPI
A powerful abstraction of gene databases
bioinformatics bioinformatics-tool drug-discovery genes drug-target-interactions gene-enrichment gene-expression gene-ontology gene-regulation gene-relationships gene-databases
Language:Python 5
Sabro98 / GA-WeightedEditSimilarity
Official implementation of "Weighted Weighted Edit Distance optimized using Genetic Algorithm for SMILES-based Compound Similarity, PAAA(SCIE)".
genetic-algorithm drug-target-interactions edit-distance levenshtein-distance
Language:Python 5
sumanismcse / Extraction-of-Adverse-Drug-Reaction-from-Unstructured-Data-using-Bidirectional-LSTM-Network
For this problem, we proposed the use of bidirectional-LSTM’s(Long Short Term Memory) with 1-D CNN layer to classify patient notes at character level and at word level. The 1-D CNN is employed to scale back the training time. In order to improve the performance, we will also feed the network combined word embedding consisting of Pre-trained word2vec 100 dimension word embedding trained on the Twitter ADR Dataset database and character embedding generated by a Char-CNN for Named Entity Recognition
adverse-drug-reaction unstructured-data extraction lstm lstm-neural-networks lstm-model bidirectional-lstm cnn-text-classification word-embeddings word2vec machine-learning-algorithms deep-neural-networks deep-learning named-entity-recognition named-entities pharmacovigilance reactions drug-target-interactions
Language:Jupyter Notebook 5
gxCaesar / VAERHNN
Voting-averaged ensemble regression and hybrid neural networks to investigate potent leads against colorectal cancer
cancer deep-learning drug-discovery drug-repurposing drug-target-interactions
Language:Python 4
APRILE-Exp
NYXFLOWER / APRILE-Exp
This is the repository for reproducing results in "APRILE: Exploring the Molecular Mechanisms of Drug Side Effects with Explainable Graph Neural Networks".
drug-target-interactions explainable-ai gene-gene gene-ontology gnn side-effects sparsity-optimization
Language:Python 4
MaastrichtU-IDS / predict-drug-target
Using ESM2 protein embeddings and MolecularTransformer drug embeddings to train a linear classifier to predict potential drug-targets interactions
drug-target-interactions
Language:Python 3
yellajaswanth / MGATRx
drug-repurposing drugbank drug-target-interactions graph-neural-networks network-embedding pytorch attention-mechanism graph-convolutional-networks
Language:Python 3
chembl / compound_target_pairs_dataset
Automatic extraction of interacting compound-target pairs from ChEMBL.
chembl cheminformatics chemistry chemoinformatics dataset drug-target-interactions drug-targets python
Language:Python 2
cvigilv / simspread
De novo target prediction by chemical similarity-guided network-based inference
cheminformatics drug-discovery drug-target-interactions target-prediction
Language:Julia 2
kalleknast / BindingAffinity
Exploring deep learning for predicting the binding affinity between a small molecule (i.e. a drug) and a protein.
deep-learning drug-discovery drug-target-interactions graph-convolutional-networks graph-neural-networks network-embedding
Language:Python 2
PaulsGitHubs / Electrophysiology-Chemical-Drug-Signal-Identification
Electrophysiology Chemical Drug Signal Identification, Fentanyl data...
electrophysiology artificial-intelligence artificial-neural-networks audio-processing bioelectricity chemical chemical-engineering chemical-reactions cnn deep-learning deep-neural-networks mfcc pytorch radiofrequency signal-processing tensorflow drug-discovery drug-design drug-target-interactions drugs
Language:Python 2
ytabatabaee / DL4H
Final Project of Deep Learning for Healthcare Spring 2022 - Reproducing DeepDTA
binding-affinity deep-learning drug-discovery drug-target-interactions
Language:Jupyter Notebook 2