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. We may earn a commission when you buy through links labeled 'Ad' on this page.
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 10 years ago
- Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm☆24Mar 26, 2020Updated 6 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☆13Apr 23, 2018Updated 8 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- ☆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 6 years ago
- MD pharmacophores and virtual screening☆34Dec 15, 2023Updated 2 years ago
- A lightweight visualization tool for molecules and their properties☆15Sep 19, 2017Updated 8 years ago
- Flexible Artificial Intelligence Docking☆19Aug 27, 2025Updated 10 months ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Nov 2, 2022Updated 3 years ago
- ☆18Dec 2, 2024Updated last year
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- ABC of chemoinformatics☆20Aug 3, 2018Updated 7 years ago
- ☆13Apr 11, 2019Updated 7 years ago
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆27Dec 31, 2021Updated 4 years ago
- Implements the blood brain barrier score described in: J. Med. Chem. 2019, 62, 21, 9824-9836 (https://doi.org/10.1021/acs.jmedchem.9b0122…☆14Sep 27, 2020Updated 5 years ago
- ☆13Jul 11, 2026Updated last week
- AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.☆21Apr 5, 2024Updated 2 years ago
- An open-source automated peptide synthesizer based on Arduino and Python☆13Dec 19, 2025Updated 7 months ago
- A wxPython graphical interface for the PyRosetta and Rosetta protein modeling suites☆29May 23, 2018Updated 8 years ago
- PCA and normal mode analysis of proteins☆21May 16, 2024Updated 2 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Model-based clustering package for mixed data☆13May 21, 2026Updated last month
- This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic …☆14Apr 12, 2018Updated 8 years ago
- Hückel model + JAX☆14Oct 13, 2022Updated 3 years ago
- Target prediction☆14May 8, 2020Updated 6 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- Non Metric Space ( Approximate ) Library in R☆12Feb 2, 2023Updated 3 years ago
- Python library to run structure based model (SBM) simulations using the OpenMM toolkit☆24Jan 16, 2026Updated 6 months ago
- A parallel molecular docking program based on AutoDock Vina☆19Sep 29, 2025Updated 9 months ago
- ☆16Aug 8, 2022Updated 3 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Virtual machine with all software and sample data to run 3D-e-Chem Knime workflows☆17Sep 27, 2018Updated 7 years ago
- source code for deppHop☆36Aug 19, 2022Updated 3 years ago
- Datasets for open forcefield parameterization and development☆11Sep 22, 2019Updated 6 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆46Jul 23, 2023Updated 2 years ago
- Model Evaluation Toolkit☆28Apr 17, 2019Updated 7 years ago
- ☆13May 26, 2022Updated 4 years ago
- 3D pharmacophore signatures and fingerprints☆116May 8, 2025Updated last year