A Python tool for creating and downsampling chemical pointclouds.
☆13Apr 18, 2025Updated 10 months ago
Alternatives and similar repositories for dedenser
Users that are interested in dedenser are comparing it to the libraries listed below
Sorting:
- ☆13May 15, 2024Updated last year
- Drug-Likeness☆16Dec 11, 2022Updated 3 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- ☆10Apr 30, 2025Updated 10 months ago
- Use AutoDock for Ligand-based Virtual Screening☆22Aug 18, 2024Updated last year
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆16Sep 13, 2025Updated 5 months ago
- Enhanced Thompson Sampling☆12Apr 14, 2025Updated 10 months ago
- ☆13Oct 9, 2024Updated last year
- Experiments for the method comparison paper.☆36Oct 3, 2025Updated 4 months ago
- Supporting Information for "Prediction of Organic Compound Aqueous Solubility Using Interpretable Machine Learning"☆13Jun 5, 2023Updated 2 years ago
- Quantum-mechanical molecular representations☆28Jan 27, 2026Updated last month
- Enhancing Early Detection of Drug-Induced Liver Injury Through Predicted in vivo and in vitro Data Integration☆20Aug 15, 2025Updated 6 months ago
- Program to find drug-like RNA-ligand binding pockets.☆21Aug 5, 2025Updated 6 months ago
- PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…☆26Sep 15, 2022Updated 3 years ago
- ☆17Sep 4, 2023Updated 2 years ago
- ☆15Sep 26, 2024Updated last year
- ☆13Nov 26, 2024Updated last year
- ☆15Jun 23, 2025Updated 8 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆12Feb 22, 2024Updated 2 years ago
- Code used in paper for G-loop mining.☆20Feb 23, 2025Updated last year
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- ☆18Aug 5, 2023Updated 2 years ago
- BayeshERG Official Repository☆16May 30, 2025Updated 9 months ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- AutoCorrelation of Pharmacophore Features☆15Mar 6, 2023Updated 2 years ago
- ☆20Jul 3, 2024Updated last year
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆20Feb 20, 2025Updated last year
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆69Nov 20, 2023Updated 2 years ago
- Script to facilitate the making of horizontal scripts☆18May 25, 2024Updated last year
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆15Apr 25, 2025Updated 10 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆56Oct 17, 2025Updated 4 months ago
- Code used to mine surfaces.☆28Feb 23, 2025Updated last year
- Evaluation of physicochemical and ADMET properties as an important stage of the drug design process – prediction, interpretation, and opt…☆17Apr 20, 2025Updated 10 months ago
- ☆22May 15, 2019Updated 6 years ago
- ☆17May 14, 2022Updated 3 years ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 2 years ago
- ☆20Nov 12, 2024Updated last year
- Code for ApoDock☆21Apr 7, 2025Updated 10 months ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆20Sep 25, 2024Updated last year