devalab / DeepPocketLinks
Ligand Binding Site detection using Deep Learning
☆110Updated 5 months ago
Alternatives and similar repositories for DeepPocket
Users that are interested in DeepPocket are comparing it to the libraries listed below
Sorting:
- ☆86Updated last year
- ☆131Updated 2 years ago
- ☆78Updated last year
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆125Updated 2 years ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆78Updated 3 months ago
- Diffusion model based protein-ligand flexible docking method☆114Updated last year
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆70Updated 7 months ago
- Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction☆35Updated 2 years ago
- Python3 translation of AutoDockTools☆129Updated last year
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆61Updated 3 months ago
- Simple protein-ligand complex simulation with OpenMM☆90Updated 2 years ago
- A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction☆81Updated 4 years ago
- 3D_Molecular_Generation☆100Updated 11 months ago
- ☆22Updated 4 years ago
- 3D pharmacophore signatures and fingerprints☆108Updated 5 months ago
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆88Updated 2 months ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆101Updated 2 months ago
- ☆42Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆47Updated 2 years ago
- Fusion models for Atomic and molecular STructures (FAST)☆92Updated 2 years ago
- implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking☆69Updated 7 months ago
- ☆126Updated last year
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆63Updated 4 months ago
- AI-powered Virtual Screening☆85Updated 2 years ago
- Interpretable AI pipeline improving binding predictions for novel protein targets and ligands☆40Updated last year
- ☆57Updated 3 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- ☆69Updated last year
- Calculation of interatomic interactions in molecular structures☆81Updated 3 years ago
- Official repository for the Deep Docking protocol☆123Updated last year