Pytorch implementation of Pocket2Drug: a generative deep learning model to predict binding drugs for ligand-binding sites.
☆22May 19, 2022Updated 3 years ago
Alternatives and similar repositories for Pocket2Drug
Users that are interested in Pocket2Drug are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A recurrent neural network (RNN) that generates drug-like molecules for drug discovery.☆11May 4, 2022Updated 3 years ago
- ☆14Jan 11, 2022Updated 4 years ago
- Pytorch implementation of BionoiNet, which is a deep learning-based software to classify ligand-binding sites.☆20Jun 22, 2021Updated 4 years ago
- Consensus pharmacophore for Drug Design☆14Aug 22, 2025Updated 7 months ago
- Some demos using Nvidia RAPIDS for Cheminformatics☆13Aug 17, 2020Updated 5 years ago
- NordVPN Special Discount Offer • AdSave on top-rated NordVPN 1 or 2-year plans with secure browsing, privacy protection, and support for for all major platforms.
- ☆11Sep 2, 2024Updated last year
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆112Jul 20, 2023Updated 2 years ago
- pythonic interface to virtual screening software☆92Sep 4, 2025Updated 6 months ago
- a protein descriptor for site prediction☆16Aug 9, 2019Updated 6 years ago
- a toolbox for the manipulation, modelling and analysis of molecular structures☆27Nov 27, 2025Updated 4 months ago
- Ligand-binding site classification with deep graph neural networks.☆10Sep 24, 2023Updated 2 years ago
- ☆15Dec 4, 2023Updated 2 years ago
- Generate customized voxel representations of protein-ligand complexes using GPU.☆11Sep 8, 2025Updated 6 months ago
- ☆29Jan 16, 2026Updated 2 months ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ☆38Oct 16, 2023Updated 2 years ago
- Graph Inference on MoLEcular Topology☆26Mar 25, 2023Updated 3 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Dec 16, 2021Updated 4 years ago
- MolDesigner: Interactive Design of Efficacious Drugs with Deep Learning (NeurIPS 2020 Demo)☆16Nov 27, 2020Updated 5 years ago
- Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.…☆18Nov 29, 2022Updated 3 years ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆37Jan 23, 2024Updated 2 years ago
- Implements the blood brain barrier score described in: J. Med. Chem. 2019, 62, 21, 9824-9836 (https://doi.org/10.1021/acs.jmedchem.9b0122…☆14Sep 27, 2020Updated 5 years ago
- ☆12Jul 5, 2024Updated last year
- Shape-based alignment of molecules using 3D point-based representation☆23Mar 6, 2024Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- A package for calling DEL selections and running data analysis on the results☆14Mar 19, 2026Updated last week
- Protein surface topographical mapping tool☆30Aug 17, 2023Updated 2 years ago
- A deep reinforcement learning library for conformer generation.☆20Apr 15, 2024Updated last year
- The MinHashed Atom Pair fingerprint of radius 2☆122May 1, 2023Updated 2 years ago
- Open-source protein-based pharmacophore modeling software☆37Feb 15, 2025Updated last year
- DeepREAL: A Deep Learning Powered Multi-scale Modeling Framework Towards Predicting Out-of-distribution Receptor Activity of Ligand Bindi…☆11Apr 23, 2022Updated 3 years ago
- Network representation learning on drug-target-side effects-indication graphs for side effect prediction☆13Feb 4, 2020Updated 6 years ago
- ☆20Jun 10, 2024Updated last year
- Target prediction☆13May 8, 2020Updated 5 years ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- A framework for rapidly mining structural information from the Protein Data Bank☆53Jun 2, 2020Updated 5 years ago
- ☆26Jan 17, 2024Updated 2 years ago
- ☆28Jun 18, 2023Updated 2 years ago
- ☆62Mar 14, 2023Updated 3 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- 3D pharmacophore signatures and fingerprints☆111May 8, 2025Updated 10 months ago
- Novel molecules from a reference shape!☆82Jan 30, 2024Updated 2 years ago