A novel approach to pose selection in protein-ligand docking based on graph theory.
☆20Nov 22, 2016Updated 9 years ago
Alternatives and similar repositories for siteinterlock
Users that are interested in siteinterlock are comparing it to the libraries listed below
Sorting:
- A toolkit for predicting the binding mode of small molecules interacting with proteins based on interfacial rigidification, as assessed b…☆10Nov 22, 2016Updated 9 years ago
- ☆16May 11, 2016Updated 9 years ago
- Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm☆24Mar 26, 2020Updated 5 years ago
- screenlamp is a Python toolkit for hypothesis-driven virtual screening☆24Mar 19, 2018Updated 8 years ago
- Python script that creates 2D protein-ligand interaction images☆14Apr 23, 2018Updated 7 years ago
- ☆10Sep 25, 2019Updated 6 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- python simulation interface for molecular modeling. To cite this software publication: https://www.sciencedirect.com/science/article/pii/…☆13Aug 24, 2016Updated 9 years ago
- Sequence-based protein solubility predictor☆11Apr 1, 2020Updated 5 years ago
- MD pharmacophores and virtual screening☆34Dec 15, 2023Updated 2 years ago
- ☆18Dec 2, 2024Updated last year
- A lightweight visualization tool for molecules and their properties☆15Sep 19, 2017Updated 8 years ago
- Flexible Artificial Intelligence Docking☆18Aug 27, 2025Updated 6 months ago
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆26Dec 31, 2021Updated 4 years ago
- ☆13Apr 11, 2019Updated 6 years ago
- ABC of chemoinformatics☆20Aug 3, 2018Updated 7 years ago
- ☆13Apr 11, 2018Updated 7 years ago
- AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.☆21Apr 5, 2024Updated last year
- Bias-controlled 3D generative framework for structure-based ligand design☆17Nov 2, 2022Updated 3 years ago
- A wxPython graphical interface for the PyRosetta and Rosetta protein modeling suites☆29May 23, 2018Updated 7 years ago
- An open-source automated peptide synthesizer based on Arduino and Python☆13Dec 19, 2025Updated 3 months ago
- PCA and normal mode analysis of proteins☆20May 16, 2024Updated last year
- This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic …☆14Apr 12, 2018Updated 7 years ago
- Hückel model + JAX☆13Oct 13, 2022Updated 3 years ago
- Target prediction☆13May 8, 2020Updated 5 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- Non Metric Space ( Approximate ) Library in R☆12Feb 2, 2023Updated 3 years ago
- A parallel molecular docking program based on AutoDock Vina☆19Sep 29, 2025Updated 5 months ago
- Datasets for open forcefield parameterization and development☆11Sep 22, 2019Updated 6 years ago
- Virtual machine with all software and sample data to run 3D-e-Chem Knime workflows☆17Sep 27, 2018Updated 7 years ago
- ☆16Aug 8, 2022Updated 3 years ago
- source code for deppHop☆36Aug 19, 2022Updated 3 years ago
- Model Evaluation Toolkit☆27Apr 17, 2019Updated 6 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Jul 23, 2023Updated 2 years ago
- Python library to run structure based model (SBM) simulations using the OpenMM toolkit☆24Jan 16, 2026Updated 2 months ago
- 3D pharmacophore signatures and fingerprints☆111May 8, 2025Updated 10 months ago
- ☆13May 26, 2022Updated 3 years ago
- Graph-based genetic algorithm☆95Jun 15, 2021Updated 4 years ago
- cime public repository☆32Jan 12, 2023Updated 3 years ago