drug-target-interactions
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A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)
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Jun 10, 2024 - Jupyter Notebook
Interface for AutoDock, molecule parameterization
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Jul 9, 2025 - Python
DEEPScreen: Virtual Screening with Deep Convolutional Neural Networks Using Compound Images
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Jul 25, 2024 - Python
Readings for "A Unified View of Relational Deep Learning for Drug Pair Scoring." (IJCAI 2022)
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Aug 7, 2022
Official implementation of DrugGEN: Target Specific De Novo Design of Drug Candidate Molecules with Graph Transformer-based Generative Adversarial Networks
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Mar 29, 2025 - Python
HyperPCM: Robust task-conditioned modeling of drug-target interactions
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Oct 1, 2024 - Python
An official Molecule Transformer Drug Target Interaction (MT-DTI) model
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Nov 6, 2020 - Python
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.
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Mar 26, 2024 - Python
FusionDTI utilises a Token-level Fusion module to effectively learn fine-grained information for Drug-Target Interaction Prediction.
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Mar 21, 2025 - Jupyter Notebook
Drug-Drug Interaction Predicting by Neural Network Using Integrated Similarity
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Apr 4, 2021 - Python
Providing interactions between drugs and genes sourced from a variety of publications and knowledgebases
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May 2, 2025 - Ruby
Software for detecting non-covalent interactions formed within complexes of nucleic acids with ligands.
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Jun 3, 2022 - Python
Targeted and non-targeted anticancer drugs and drug regimens
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Jul 7, 2025 - R
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.
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Oct 22, 2024 - Python
Official Implementation of CompassDock
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Oct 8, 2024 - Python
Repository for "Improving evidential deep learning via multi-task learning," published in AAAI2022
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Mar 4, 2022 - Python
Automatic extraction of interacting compound-target pairs from ChEMBL.
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Jun 5, 2025 - Python
Predict whether the protien sequence and the drug SMILES will be interact with each other
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Apr 25, 2019 - Python
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
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Nov 28, 2022 - Kotlin
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.
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Feb 15, 2024 - Python
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