MSDLLCpapers / dedenser
A Python tool for creating and downsampling chemical pointclouds.
☆11Updated 3 weeks ago
Alternatives and similar repositories for dedenser
Users that are interested in dedenser are comparing it to the libraries listed below
Sorting:
- ☆11Updated 5 months ago
- ☆16Updated 10 months ago
- AI-augmented R-group exploration in medicinal chemistry☆16Updated 7 months ago
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆17Updated 6 months ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆16Updated 2 weeks ago
- ☆11Updated 10 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆25Updated last month
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆16Updated 11 months ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated 4 months ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆15Updated 11 months ago
- ☆12Updated last year
- Enhanced Thompson Sampling☆10Updated last month
- ☆21Updated 3 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆18Updated last month
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆12Updated 7 months ago
- ☆17Updated 9 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- Python API for Pharmer☆12Updated 5 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆24Updated last month
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Updated 3 years ago
- ☆12Updated last year
- ☆20Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆25Updated last month
- ☆22Updated 9 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆24Updated last month
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆20Updated last year
- ☆12Updated 3 months ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆15Updated last year
- ML-guided visual inspection for molecular docking☆15Updated last month
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆38Updated last year