// PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition
☆46Jul 23, 2023Updated 3 years ago
Alternatives and similar repositories for caviar
Users that are interested in caviar are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆50Oct 8, 2020Updated 5 years ago
- Shape-based alignment of molecules using 3D point-based representation☆26Apr 8, 2026Updated 4 months ago
- Computational Analysis of Novel Drug Opportunities☆43Jul 23, 2026Updated 3 weeks ago
- 3D ligand-based pharmacophore modeling☆55Apr 18, 2026Updated 4 months ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆31Dec 30, 2022Updated 3 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆17Mar 11, 2023Updated 3 years ago
- a tool for protein-ligand binding affinity prediction☆37Mar 12, 2023Updated 3 years ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Apr 16, 2026Updated 4 months ago
- MHC-II presentation predictor☆13Aug 11, 2023Updated 3 years ago
- A convolutional neural network for classifying binding pockets based on spatial and chemical information extracted from the pockets.☆107Feb 25, 2021Updated 5 years ago
- Protein-Ligand Interaction Fingerprints☆21Dec 23, 2020Updated 5 years ago
- Scoring of shape and ESP similarity with RDKit☆237Aug 19, 2025Updated 11 months ago
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆10Oct 11, 2022Updated 3 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Feb 24, 2022Updated 4 years ago
- a toolbox for the manipulation, modelling and analysis of molecular structures☆28Nov 27, 2025Updated 8 months ago
- Automated omics-scale protein modeling and simulation setup.☆53Sep 20, 2021Updated 4 years ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆136Mar 16, 2023Updated 3 years ago
- A repo for analysis of ensembles of protein-ligand complexes☆30Jun 15, 2026Updated 2 months ago
- Resources for Learning Cheminformatics with the RDKit☆19Apr 7, 2019Updated 7 years ago
- Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.☆15Sep 20, 2018Updated 7 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆40Aug 10, 2026Updated last week
- Molecular Dynamics Sub Sampler☆10Jul 24, 2024Updated 2 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- A pocket volume analyzer for use in protein modeling.☆63Oct 2, 2022Updated 3 years ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆35Aug 8, 2026Updated last week
- Structure-informed machine learning for kinase modeling☆60Updated this week
- A novel approach to pose selection in protein-ligand docking based on graph theory.☆20Nov 22, 2016Updated 9 years ago
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆20Feb 1, 2023Updated 3 years ago
- Protein surface topographical mapping tool☆29Aug 17, 2023Updated 3 years ago
- 3D pharmacophore signatures and fingerprints☆118May 8, 2025Updated last year
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.☆12Jul 10, 2026Updated last month
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Graph Inference on MoLEcular Topology☆26Mar 25, 2023Updated 3 years ago
- Speed virtual screening by 50X☆100Mar 24, 2023Updated 3 years ago
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆20Updated this week
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- Python script that creates 2D protein-ligand interaction images☆13Apr 23, 2018Updated 8 years ago
- ☆17Feb 8, 2024Updated 2 years ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆67Jul 27, 2026Updated 3 weeks ago