DEEPScreen: Virtual Screening with Deep Convolutional Neural Networks Using Compound Images
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Updated
Apr 28, 2024 - Python
DEEPScreen: Virtual Screening with Deep Convolutional Neural Networks Using Compound Images
Official implementation of DrugGEN
An official Molecule Transformer Drug Target Interaction (MT-DTI) model
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.
HyperPCM: Robust task-conditioned modeling of drug-target interactions
Drug-Drug Interaction Predicting by Neural Network Using Integrated Similarity
Software for detecting non-covalent interactions formed within complexes of nucleic acids with ligands.
Repository for "Improving evidential deep learning via multi-task learning," published in AAAI2022
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.
Predict whether the protien sequence and the drug SMILES will be interact with each other
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.
Integrated View Predictive GAN for Drug-Target Indication Prediction
Secure multiparty computation for privacy-preserving drug discovery
MLT-LE: predicting drug–target binding affinity with multi-task residual neural networks : https://arxiv.org/abs/2209.06274
ISCMF: Integrated Similarity-Constrained Matrix Factorization for Drug-Drug Interaction Prediction
Fetch pharmacological knowledge on chemical compounds and squeeze it into semantic triples. For analysis of chemical screens and training and evaluation of algorithms.
Official implementation of "Weighted Weighted Edit Distance optimized using Genetic Algorithm for SMILES-based Compound Similarity, PAAA(SCIE)".
M.Sc-final-project
A powerful abstraction of gene databases
This is the repository for reproducing results in "APRILE: Exploring the Molecular Mechanisms of Drug Side Effects with Explainable Graph Neural Networks".
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