☆12Jul 5, 2024Updated last year
Alternatives and similar repositories for PheSAExamples
Users that are interested in PheSAExamples are comparing it to the libraries listed below
Sorting:
- Consensus pharmacophore for Drug Design☆14Aug 22, 2025Updated 6 months ago
- ☆14May 15, 2024Updated last year
- ☆41Mar 26, 2025Updated 11 months ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Jun 26, 2024Updated last year
- ☆12Oct 9, 2024Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated this week
- pymol implementation of WaterDock with Akshay Sridhar (@akshay-sridhar) and refactoring work by Patrick McCubbin (@mccubbinp)☆11Mar 25, 2024Updated last year
- ☆20Jul 14, 2024Updated last year
- ☆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.☆69Nov 20, 2023Updated 2 years ago
- ☆13Apr 8, 2025Updated 11 months ago
- CPSign - an open source modeling software made for QSAR, written in Java☆15Aug 17, 2024Updated last year
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆17Apr 7, 2025Updated 11 months ago
- LillyMol Public Code☆16Mar 12, 2026Updated last week
- ML-guided visual inspection for molecular docking☆21Jun 3, 2025Updated 9 months ago
- ☆34Jun 10, 2025Updated 9 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆27Mar 24, 2025Updated 11 months ago
- few-shot compound activity regression☆13Aug 19, 2024Updated last year
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆34Updated this week
- ☆24Jun 23, 2021Updated 4 years ago
- ☆93Aug 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 weeks ago
- De novo drug design with deep interactome learning☆19Jun 8, 2025Updated 9 months ago
- Generates and scores synthetically tractable elaborations from fragment screens☆21Feb 27, 2026Updated 3 weeks ago
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆16Sep 13, 2025Updated 6 months ago
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- ☆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 3 years ago
- Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening☆154Oct 1, 2024Updated last year
- model builder for molecular dynamics simulations☆16Feb 16, 2023Updated 3 years ago
- EdgeSHAPer: Bond-Centric Shapley Value-Based Explanation Method for Graph Neural Networks☆27Aug 6, 2025Updated 7 months ago
- Pocket dynamics analysis tool☆18May 8, 2025Updated 10 months ago
- ☆18Aug 5, 2023Updated 2 years ago
- Revised breaking of retrosynthetically interesting chemical substructures (r-BRICS) – a revised BRICS module based on rdKit that breaks r…☆15Mar 14, 2025Updated last year
- The central entry point to the P2Rank project with links to the individual projects, including references to documentation, datasets, etc…☆13Feb 11, 2026Updated last month