A convolutional neural network for classifying binding pockets based on spatial and chemical information extracted from the pockets.
☆107Feb 25, 2021Updated 5 years ago
Alternatives and similar repositories for DeepDrug3D
Users that are interested in DeepDrug3D are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆12Jun 3, 2019Updated 7 years ago
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆167Apr 7, 2023Updated 3 years ago
- Ligand Binding Site detection using Deep Learning☆121May 6, 2025Updated last year
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆445Jul 5, 2026Updated 2 weeks ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆46Jul 23, 2023Updated 3 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ☆14Jan 11, 2022Updated 4 years ago
- A surface-based deep learning approach for the prediction of ligand binding sites on proteins☆46Apr 22, 2023Updated 3 years ago
- Protein-ligand binding sites prediction toolkits☆21Jan 2, 2019Updated 7 years ago
- Predicting protein-ligand binding sites using deep convolutional neural network☆52Sep 23, 2024Updated last year
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆156Nov 3, 2025Updated 8 months ago
- Fusion models for Atomic and molecular STructures (FAST)☆93Jul 11, 2023Updated 3 years ago
- PointSite: a point cloud segmentation tool for identification of protein ligand binding atoms☆58Mar 9, 2023Updated 3 years ago
- GaudiMM: A modular optimization platform for molecular design☆32May 10, 2024Updated 2 years ago
- Pytorch implementation of BionoiNet, which is a deep learning-based software to classify ligand-binding sites.☆20Jun 22, 2021Updated 5 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ☆16Aug 14, 2019Updated 6 years ago
- ☆17Mar 11, 2023Updated 3 years ago
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆703Jul 3, 2026Updated 3 weeks ago
- Intrinsic-Extrinsic Convolution and Pooling for Learning on 3D Protein Structures☆49Jan 24, 2022Updated 4 years ago
- Shape-based alignment of molecules using 3D point-based representation☆26Apr 8, 2026Updated 3 months ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Dec 30, 2022Updated 3 years ago
- ☆26Dec 4, 2019Updated 6 years ago
- ☆13Jul 11, 2017Updated 9 years ago
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆27Dec 31, 2021Updated 4 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- DeltaVina scoring function☆42Apr 7, 2017Updated 9 years ago
- Kinase-focused fragment library☆69Jun 3, 2026Updated last month
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆35Jan 6, 2026Updated 6 months ago
- Computational Chemistry Workflows☆57Jul 19, 2022Updated 4 years ago
- Novel molecules from a reference shape!☆83Jan 30, 2024Updated 2 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆22Nov 16, 2020Updated 5 years ago
- 3D ligand-based pharmacophore modeling☆55Apr 18, 2026Updated 3 months ago
- Molecular Dynamics Sub Sampler☆10Jul 24, 2024Updated 2 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.
- Deep generative models of voxel grids for structure-based drug discovery☆238Mar 10, 2023Updated 3 years ago
- Pytorch implementation of Pocket2Drug: a generative deep learning model to predict binding drugs for ligand-binding sites.☆22May 19, 2022Updated 4 years ago
- Open Drug Discovery Toolkit☆468Dec 13, 2022Updated 3 years ago
- LigTMap currently supports prediction for 17 protein target classes that include 6000+ protein targets.☆17Feb 20, 2021Updated 5 years ago
- A deep learning framework for molecular docking☆956Jun 29, 2026Updated 3 weeks ago
- Code for Fold2Seq paper from ICML 2021☆50May 25, 2022Updated 4 years ago
- ☆38Jan 8, 2021Updated 5 years ago