Ligand Binding Site detection using Deep Learning
☆122May 6, 2025Updated last year
Alternatives and similar repositories for DeepPocket
Users that are interested in DeepPocket are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest☆14Mar 22, 2023Updated 3 years ago
- Predicting protein-ligand binding sites using deep convolutional neural network☆52Sep 23, 2024Updated 2 years ago
- Datasets for P2Rank project. https://github.com/rdk/p2rank☆31Nov 8, 2024Updated last year
- A convolutional neural network for classifying binding pockets based on spatial and chemical information extracted from the pockets.☆107Feb 25, 2021Updated 5 years ago
- Optimization of binding affinities in chemical space for drug discovery☆36Jan 31, 2023Updated 3 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.
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆464Sep 11, 2026Updated 3 weeks ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated last year
- PointSite: a point cloud segmentation tool for identification of protein ligand binding atoms☆58Mar 9, 2023Updated 3 years ago
- fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…☆510Mar 9, 2026Updated 7 months ago
- ☆19Jun 27, 2024Updated 2 years ago
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆156Nov 3, 2025Updated 11 months ago
- A surface-based deep learning approach for the prediction of ligand binding sites on proteins☆47Apr 22, 2023Updated 3 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆413Nov 16, 2023Updated 2 years ago
- Pocket dynamics analysis tool☆18Sep 9, 2026Updated last month
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- De novo molecular design with deep molecular generative models for protein-protein interaction(PPI) inhibitors☆22Nov 6, 2024Updated last year
- Code and data used in https://doi.org/10.1101/2021.08.01.454656☆56May 2, 2022Updated 4 years ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Dec 7, 2021Updated 4 years ago
- Interface for AutoDock, molecule parameterization☆388Sep 18, 2026Updated 3 weeks ago
- Kinase-focused fragment library☆69Jun 3, 2026Updated 4 months ago
- ☆58Mar 14, 2024Updated 2 years ago
- This is a GitHub Repository containing the data and code used for a thorough comparison of 11 ligand binding site prediction tools☆18Nov 19, 2024Updated last year
- ☆15Jul 5, 2022Updated 4 years ago
- Watvina is not all you need for docking, but with torsion, water, pharmacophore, scaffold, post-minimization functions.☆74Aug 6, 2026Updated 2 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆309Dec 23, 2025Updated 9 months ago
- The official implementation of Energy-Inspired Molecular Conformation Optimization (ICLR 2022)☆35Oct 15, 2022Updated 3 years ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆77Apr 21, 2026Updated 5 months ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆226Mar 4, 2026Updated 7 months ago
- The central entry point to the P2Rank project with links to the individual projects, including references to documentation, datasets, etc…☆14Feb 11, 2026Updated 7 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆35Jun 9, 2026Updated 4 months ago
- A Motif-Based PPI Searching Pipeline for PPI Mining and Protein Design☆22Feb 11, 2025Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆46Jun 26, 2024Updated 2 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Neural relational inference for molecular dynamics simulations☆60May 30, 2023Updated 3 years ago
- ☆102Feb 14, 2024Updated 2 years ago
- Fragment Linker Prediction Using Deep Encoder-Decoder Network for PROTAC Drug Design☆13Oct 2, 2023Updated 3 years ago
- Uni-Dock: a GPU-accelerated molecular docking program☆313Jul 20, 2026Updated 2 months ago
- Deep generative models of voxel grids for structure-based drug discovery☆238Mar 10, 2023Updated 3 years ago
- Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.☆33Updated this week
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 3 years ago