This is a code for compound-protein interaction (CPI) prediction based on a graph neural network (GNN) for compounds and a convolutional neural network (CNN) for proteins.
☆166Nov 28, 2020Updated 5 years ago
Alternatives and similar repositories for CPI_prediction
Users that are interested in CPI_prediction are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- The code of a graph neural network (GNN) for molecules, which is based on learning representations of r-radius subgraphs (i.e., fingerpri…☆339Nov 28, 2020Updated 5 years ago
- TransformerCPI: Improving compound–protein interaction prediction by sequence-based deep learning with self-attention mechanism and label…☆156Jun 30, 2022Updated 3 years ago
- Predicting Drug Protein Interaction using Quasi-Visual Question Answering System☆132Jul 25, 2024Updated last year
- Graph neural network (GNN) for molecular property prediction (3D structure)☆104Nov 28, 2020Updated 5 years ago
- InterpretableDTIP☆20Jul 30, 2018Updated 7 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- SPVec: A Word2vec-inspired feature representation method for Drug-Target Interaction Prediction☆20Jan 8, 2020Updated 6 years ago
- Protein-compound affinity prediction through unified RNN-CNN☆154Jul 19, 2024Updated last year
- GraphDTA: Predicting drug-target binding affinity with graph neural networks☆300Apr 13, 2021Updated 5 years ago
- Source code for "DeepDTA: deep drug-target binding affinity prediction"☆299Sep 22, 2023Updated 2 years ago
- This is the repository containing the source code for my Master's thesis research, about predicting drug-target interaction using deep le…☆43Jun 18, 2019Updated 6 years ago
- Quantum deep field for molecule☆226Feb 20, 2021Updated 5 years ago
- NeoDTI: Neural integration of neighbor information from a heterogeneous network for discovering new drug-target interactions☆77May 13, 2021Updated 5 years ago
- This repository provides an implementation of the DTiGEMSplus tool, a network-based method for computational Drug-Target Interaction pred…☆27Sep 28, 2021Updated 4 years ago
- Deep learning-based drug-target interaction prediction / Deep belief net (DBN) based on Theano☆49Feb 26, 2019Updated 7 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- DeepConv-DTI: Prediction of drug-target interactions via deep learning with convolution on protein sequences☆78Feb 14, 2022Updated 4 years ago
- An official Molecule Transformer Drug Target Interaction (MT-DTI) model☆36Nov 6, 2020Updated 5 years ago
- Protein Interface Prediction using Graph Convolutional Networks☆93Oct 2, 2020Updated 5 years ago
- Interpreting graph convolutional filters of target prediction network☆48Mar 8, 2019Updated 7 years ago
- MONN: a Multi-Objective Neural Network for Predicting Pairwise Non-Covalent Interactions and Binding Affinities between Compounds and Pro…☆105Oct 6, 2020Updated 5 years ago
- MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)☆232Jul 15, 2022Updated 3 years ago
- Code for "An adaptive graph learning method for automated molecular interactions and properties predictions".☆40Jan 14, 2023Updated 3 years ago
- Pytorch implementation of BionoiNet, which is a deep learning-based software to classify ligand-binding sites.☆20Jun 22, 2021Updated 4 years ago
- ☆192Mar 21, 2023Updated 3 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology☆222Jul 6, 2023Updated 2 years ago
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆357Dec 22, 2022Updated 3 years ago
- ☆10Aug 20, 2023Updated 2 years ago
- Large-scale comparison of machine learning methods for drug target prediction on ChEMBL☆35Sep 7, 2020Updated 5 years ago
- ☆49Jan 6, 2020Updated 6 years ago
- Algorithms for prediction of drug-target interactions via computational (chemogenomic) methods☆48Apr 26, 2019Updated 7 years ago
- DeepGS: Deep Representation Learning of Graphs and Sequences for Drug-Target Binding Affinity Prediction (ECAI 2020)☆26Oct 22, 2020Updated 5 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆51Sep 3, 2020Updated 5 years ago
- Effective drug-target interaction prediction with mutual interaction neural network☆33May 8, 2022Updated 4 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- ☆13Feb 24, 2021Updated 5 years ago
- Sequence-to-drug concept adds a perspective on drug design. It can serve as an alternative method to SBDD, particularly for proteins that…☆78Jul 20, 2023Updated 2 years ago
- ☆68Jul 28, 2020Updated 5 years ago
- a novel DTA predition method using graph neural network☆76Jul 12, 2023Updated 2 years ago
- ☆14Jun 16, 2020Updated 5 years ago
- Code for training machine learning model for reaction condition prediction☆47Apr 30, 2020Updated 6 years ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆249Apr 26, 2022Updated 4 years ago