Protein-compound affinity prediction through unified RNN-CNN
☆153Jul 19, 2024Updated last year
Alternatives and similar repositories for DeepAffinity
Users that are interested in DeepAffinity are comparing it to the libraries listed below
Sorting:
- Guided Conditional Wasserstein GAN for De Novo Protein Design☆35Feb 23, 2021Updated 5 years ago
- Source code for "DeepDTA: deep drug-target binding affinity prediction"☆291Sep 22, 2023Updated 2 years ago
- [Bioinformatics 2022] Cross-Modality and Self-Supervised Protein Embedding for Compound-Protein Affinity and Contact Prediction☆17Jun 6, 2024Updated last year
- GraphDTA: Predicting drug-target binding affinity with graph neural networks☆293Apr 13, 2021Updated 4 years ago
- Deep Generative Models for Drug Combination (Graph Set) Generation given Hierarchical Disease Network Embedding☆31Mar 25, 2023Updated 2 years ago
- Bayesian Active Learning for Optimization and Uncertainty Quantification with Applications to Protein Docking☆13Apr 28, 2021Updated 4 years ago
- a deep learning architecture for protein-ligand binding affinity prediction☆76Jan 21, 2024Updated 2 years ago
- This is a code for compound-protein interaction (CPI) prediction based on a graph neural network (GNN) for compounds and a convolutional …☆166Nov 28, 2020Updated 5 years ago
- a novel DTA predition method using graph neural network☆76Jul 12, 2023Updated 2 years ago
- DEEPScreen: Virtual Screening with Deep Convolutional Neural Networks Using Compound Images☆115Jul 25, 2024Updated last year
- Predicting Drug Protein Interaction using Quasi-Visual Question Answering System☆127Jul 25, 2024Updated last year
- This is the repository containing the source code for my Master's thesis research, about predicting drug-target interaction using deep le…☆44Jun 18, 2019Updated 6 years ago
- ☆31Jun 29, 2018Updated 7 years ago
- A convolutional neural network for classifying binding pockets based on spatial and chemical information extracted from the pockets.☆105Feb 25, 2021Updated 5 years ago
- Generative RNN for molecule de novo design☆20Jan 21, 2022Updated 4 years ago
- Database of Interacting Protein Structures (DIPS)☆104Jan 26, 2024Updated 2 years ago
- A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)☆1,132Jun 10, 2024Updated last year
- ☆100Apr 28, 2020Updated 5 years ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆334Jul 20, 2021Updated 4 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆166Sep 29, 2022Updated 3 years ago
- Preforms De novo protein design using machine learning and PyRosetta to generate a novel protein structure☆52Mar 7, 2025Updated 11 months ago
- MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)☆225Jul 15, 2022Updated 3 years ago
- NeoDTI: Neural integration of neighbor information from a heterogeneous network for discovering new drug-target interactions☆77May 13, 2021Updated 4 years ago
- Learning protein representation for rigid-body docking☆22Nov 2, 2019Updated 6 years ago
- DTITR: End-to-End Drug-Target Binding Affinity Prediction with Transformers☆15Nov 8, 2023Updated 2 years ago
- ☆11Oct 1, 2021Updated 4 years ago
- DeepSMILES - A variant of SMILES for use in machine-learning☆145May 24, 2021Updated 4 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
- ☆31Feb 22, 2022Updated 4 years ago
- ☆42Apr 21, 2022Updated 3 years ago
- TransformerCPI: Improving compound–protein interaction prediction by sequence-based deep learning with self-attention mechanism and label…☆152Jun 30, 2022Updated 3 years ago
- A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction☆84Nov 12, 2020Updated 5 years ago
- Source code for "A novel methodology on distributed representations of proteins using their interacting ligands"☆27Feb 23, 2020Updated 6 years ago
- Code repo for optimizing distributions of molecules.☆130Apr 9, 2019Updated 6 years ago
- MoleculeKit: Your favorite molecule manipulation kit☆235Updated this week
- ☆18Mar 13, 2024Updated last year
- Using Rotamer Interaction Fields from RIFGen/Dock in python☆16May 2, 2021Updated 4 years ago
- Protein function prediction using a variational autoencoder☆93Mar 7, 2018Updated 7 years ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆48Mar 24, 2023Updated 2 years ago