☆13Jul 5, 2024Updated last year
Alternatives and similar repositories for PheSAExamples
Users that are interested in PheSAExamples are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Consensus pharmacophore for Drug Design☆15Aug 22, 2025Updated 8 months ago
- ☆14May 15, 2024Updated 2 years ago
- ☆42Mar 26, 2025Updated last year
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆37Apr 14, 2026Updated last month
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Jun 26, 2024Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆12Oct 9, 2024Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆31May 9, 2026Updated last week
- pymol implementation of WaterDock with Akshay Sridhar (@akshay-sridhar) and refactoring work by Patrick McCubbin (@mccubbinp)☆11Mar 25, 2024Updated 2 years ago
- ☆20Jul 3, 2024Updated last year
- ☆65Nov 28, 2023Updated 2 years ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆72Nov 20, 2023Updated 2 years ago
- ☆13Apr 8, 2025Updated last year
- ☆23Jul 14, 2024Updated last year
- CPSign - an open source modeling software made for QSAR, written in Java☆15Aug 17, 2024Updated last year
- 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.
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆18Apr 7, 2025Updated last year
- LillyMol Public Code☆17May 1, 2026Updated 2 weeks ago
- ML-guided visual inspection for molecular docking☆21Jun 3, 2025Updated 11 months ago
- Code available for the quantitative pharmacophores☆13Sep 7, 2022Updated 3 years ago
- ☆35Jun 10, 2025Updated 11 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆27Mar 24, 2025Updated last year
- few-shot compound activity regression☆12Aug 19, 2024Updated last year
- ☆24Jun 23, 2021Updated 4 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- ☆99Aug 23, 2024Updated last year
- WaterDock-2.0 implementation with Akshay Sridhar☆21Nov 2, 2023Updated 2 years ago
- Curate datasets with ease.☆32Sep 19, 2024Updated last year
- substructure search in large combinatorial spaces using openchemlib☆23Mar 6, 2026Updated 2 months ago
- De novo drug design with deep interactome learning☆21Mar 19, 2026Updated 2 months ago
- Generates and scores synthetically tractable elaborations from fragment screens☆21Apr 9, 2026Updated last month
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆16Sep 13, 2025Updated 8 months ago
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- ☆10Oct 27, 2024Updated last year
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- ☆27Jul 3, 2024Updated last year
- DeepREAL: A Deep Learning Powered Multi-scale Modeling Framework Towards Predicting Out-of-distribution Receptor Activity of Ligand Bindi…☆11Apr 23, 2022Updated 4 years ago
- model builder for molecular dynamics simulations☆16Feb 16, 2023Updated 3 years ago
- Pocket dynamics analysis tool☆18Apr 24, 2026Updated 3 weeks ago
- EdgeSHAPer: Bond-Centric Shapley Value-Based Explanation Method for Graph Neural Networks☆27Mar 30, 2026Updated last month
- Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening☆166Oct 1, 2024Updated last year
- ☆18Aug 5, 2023Updated 2 years ago