☆16Apr 10, 2019Updated 6 years ago
Alternatives and similar repositories for shapedb
Users that are interested in shapedb are comparing it to the libraries listed below
Sorting:
- fragbuilder is a tool to create, setup and analyze QM calculations on peptides.☆15Oct 31, 2014Updated 11 years ago
- Code available for the quantitative pharmacophores☆13Sep 7, 2022Updated 3 years ago
- PyMOL Plugin for displaying polar contacts☆18Mar 11, 2019Updated 7 years ago
- Pharmacophore tool based on OpenEye toolkits☆10Feb 22, 2016Updated 10 years ago
- Python API for Pharmer☆12Jun 14, 2019Updated 6 years ago
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆62Feb 23, 2022Updated 4 years ago
- LAST: Latent Space Assisted Adaptive Sampling for Protein Trajectories☆13Dec 17, 2022Updated 3 years ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆26Oct 16, 2023Updated 2 years ago
- ☆14Mar 7, 2024Updated 2 years ago
- Molecular docking with Alchemical Interaction Grids☆30Nov 6, 2025Updated 4 months ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆40Jul 6, 2021Updated 4 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆32May 22, 2025Updated 9 months ago
- A collections of scripts for working molecular dynamics simulations☆45Feb 6, 2026Updated last month
- A collection of molecular modelling tools for UCSF Chimera☆18Mar 26, 2019Updated 6 years ago
- Demos of many Rosetta applications☆24Jun 10, 2025Updated 9 months ago
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆22May 14, 2025Updated 10 months ago
- Re-scoring a set of docked ligands with off-the-shelf algorithms to assess utility in virtual screening☆11Oct 13, 2021Updated 4 years ago
- Python package wrapping the DOCK Fortran program and providing several tools built on top of it.☆15Jan 16, 2026Updated 2 months ago
- Compare molecular structures after energy minimization in various force fields.☆10Aug 22, 2020Updated 5 years ago
- Statistical Analysis of Docking Results and Scoring functions☆21Feb 22, 2026Updated 3 weeks ago
- Dock Multiple Ligands with AutoDock Vina with one Command☆11Jan 10, 2018Updated 8 years ago
- This package is meant to calculate the dihedral entropy of a biomolecule. However, it can also calculate the entropy of any binnable dat…☆23Feb 2, 2024Updated 2 years ago
- QM/MM interfacing in Python☆10Feb 12, 2019Updated 7 years ago
- Shape-based alignment of molecules using 3D point-based representation☆23Mar 6, 2024Updated 2 years ago
- ☆20Jan 31, 2021Updated 5 years ago
- Updated version of Silicos-it's shape-based alignment tool☆47Sep 27, 2025Updated 5 months ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆13Dec 19, 2017Updated 8 years ago
- A collection of cheminformatics scripts that use rdkit☆70Jul 1, 2022Updated 3 years ago
- A repository containing the build steps for the ccpbiosim workshop on QM/MM☆68Mar 12, 2026Updated last week
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆34Oct 15, 2020Updated 5 years ago
- Target prediction☆13May 8, 2020Updated 5 years ago
- Open-source online virtual screening tools for large databases☆35Mar 11, 2026Updated last week
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- download and prepare a pdb file for docking wth Vina-flavoured algorithms☆13Oct 11, 2021Updated 4 years ago
- ☆49Oct 8, 2020Updated 5 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆64Mar 9, 2026Updated last week
- Fully automated docking pipeline (can be run in distributed environments)☆55Updated this week
- Updated version of Silicos-it's pharmacophore-based alignment tool (Align-it)☆14Jan 26, 2022Updated 4 years ago
- RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patch…☆72Aug 23, 2022Updated 3 years ago