zhenglz / onionnetLinks
A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction
☆81Updated 4 years ago
Alternatives and similar repositories for onionnet
Users that are interested in onionnet are comparing it to the libraries listed below
Sorting:
- This is a machine-learning based protein-ligand scoring function.☆52Updated 4 years ago
- ☆38Updated 4 years ago
- Diffusion model based protein-ligand flexible docking method☆114Updated 11 months ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆69Updated 7 months ago
- Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term☆29Updated 10 months ago
- ☆37Updated 4 years ago
- a deep learning architecture for protein-ligand binding affinity prediction☆76Updated last year
- ☆131Updated 2 years ago
- Predicting protein-ligand binding sites using deep convolutional neural network☆51Updated last year
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆48Updated 2 years ago
- A surface-based deep learning approach for the prediction of ligand binding sites on proteins☆44Updated 2 years ago
- Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction☆34Updated 2 years ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆123Updated 2 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆46Updated 2 years ago
- ☆78Updated last year
- ☆112Updated 2 years ago
- Calculation of interatomic interactions in molecular structures☆81Updated 3 years ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆54Updated last year
- Fusion models for Atomic and molecular STructures (FAST)☆92Updated 2 years ago
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Updated 6 years ago
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆63Updated 3 months ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆75Updated last year
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆35Updated 2 months ago
- 3D pharmacophore signatures and fingerprints☆108Updated 5 months ago
- Antibody-Antigen Docking and Affinity Benchmark☆73Updated 4 years ago
- pythonic interface to virtual screening software☆90Updated last month
- ☆75Updated 3 years ago
- ☆85Updated last year
- Bioinformatics and Cheminformatics protocols for peptide analysis☆43Updated 2 years ago
- Preforms De novo protein design using machine learning and PyRosetta to generate a novel protein structure☆52Updated 7 months ago