A knowledge-based method for determining small molecule binding "hotspots".
☆41May 3, 2024Updated 2 years ago
Alternatives and similar repositories for hotspots
Users that are interested in hotspots are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- This repo is deprecated. I move the work to support molstar in nglview: https://github.com/nglviewer/nglview☆12Dec 3, 2024Updated last year
- Materials from the (virtual) 2021 RDKit UGM☆38Oct 22, 2021Updated 4 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Dec 30, 2022Updated 3 years ago
- ☆10Sep 25, 2019Updated 6 years ago
- Structure-informed machine learning for kinase modeling☆61Updated this week
- 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.
- Synthetic Bayesian Classification☆50Jan 18, 2021Updated 5 years ago
- ☆19Jul 8, 2022Updated 3 years ago
- C++/Python Library for Systematic Chemical Space Exploration☆25Dec 21, 2021Updated 4 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆508Jun 21, 2026Updated last week
- Bias-controlled 3D generative framework for structure-based ligand design☆17Nov 2, 2022Updated 3 years ago
- Pytorch implementation of BionoiNet, which is a deep learning-based software to classify ligand-binding sites.☆20Jun 22, 2021Updated 5 years ago
- ☆17Jul 7, 2024Updated last year
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Jul 22, 2021Updated 4 years ago
- Containerised components for cheminformatics and computational chemistry☆36May 23, 2023Updated 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 and resources for the EPSRC BioSimSpace project.☆78Sep 1, 2025Updated 10 months ago
- ☆21Jun 2, 2026Updated last month
- Calculation of interatomic interactions in molecular structures☆137Sep 3, 2024Updated last year
- 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
- ☆15Dec 29, 2022Updated 3 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆21Nov 2, 2023Updated 2 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆67Sep 5, 2022Updated 3 years ago
- Computational Analysis of Novel Drug Opportunities☆43Jun 26, 2026Updated last week
- pythonic interface to virtual screening software☆92Sep 4, 2025Updated 9 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Absolute solvation free energy calculations with OpenFF and OpenMM☆34Dec 1, 2024Updated last year
- ☆24Jun 23, 2021Updated 5 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- Generation of new putative Mdmx inhibitors from scratch based on Recurrent Neural Networks and molecular docking.☆10Jun 27, 2019Updated 7 years ago
- Docking_py is a python library allowing a simplified use of the Smina, vina, qvina2 and qvinaw docking software. Docking_py can be easily…☆68Jan 13, 2025Updated last year
- ☆12Jun 3, 2019Updated 7 years ago
- some tools for working with protein (PDB) files in tensorflow☆11Jul 9, 2019Updated 6 years ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆198Jan 27, 2022Updated 4 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- 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.
- This repo contains the codes to run solvation free energy prediction.☆12May 1, 2022Updated 4 years ago
- Open-source protein-based pharmacophore modeling software☆40Feb 15, 2025Updated last year
- Scoring of shape and ESP similarity with RDKit☆235Aug 19, 2025Updated 10 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Apr 30, 2024Updated 2 years ago
- ☆19Sep 14, 2022Updated 3 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆22Nov 16, 2020Updated 5 years ago
- ☆57May 20, 2025Updated last year