jgreener64 / allopredView external linksLinks
Predict allosteric pockets on proteins
☆15Mar 28, 2022Updated 3 years ago
Alternatives and similar repositories for allopred
Users that are interested in allopred are comparing it to the libraries listed below
Sorting:
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Jul 28, 2022Updated 3 years ago
- ☆10Nov 23, 2018Updated 7 years ago
- ☆13Apr 11, 2018Updated 7 years ago
- 🔍 Fit3D - An application for template-based detection of small structural motifs in protein structures and macromolecular structure data…☆11Oct 16, 2018Updated 7 years ago
- Deep learning AI for generating new molecules that bond to the COVID-19.☆12Sep 17, 2020Updated 5 years ago
- Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.☆15Sep 20, 2018Updated 7 years ago
- This repo contains the codes to run solvation free energy prediction.☆12May 1, 2022Updated 3 years ago
- Screening protocol with AUTODOCK-GPU☆14Feb 27, 2023Updated 2 years ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Mar 18, 2019Updated 6 years ago
- ☆66Feb 16, 2021Updated 4 years ago
- Computation of the drug-target relative residence times from RAMD simulations☆21Aug 29, 2024Updated last year
- ☆15Jul 26, 2024Updated last year
- Examples and data for performing path similarity analysis (PSA).☆17Oct 23, 2015Updated 10 years ago
- ☆35Oct 14, 2024Updated last year
- A collection of small scripts and utilities that would otherwise float around in other repositories☆15Apr 4, 2025Updated 10 months ago
- Tool suite for analysing molecular dynamics trajectories using network analysis and PRS☆53May 30, 2025Updated 8 months ago
- ☆17Apr 28, 2020Updated 5 years ago
- ☆19Jul 14, 2022Updated 3 years ago
- ☆22Apr 7, 2023Updated 2 years ago
- Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina☆23Apr 20, 2020Updated 5 years ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆56Oct 31, 2025Updated 3 months ago
- Library for prediction of cryptic binding sites☆25Aug 6, 2025Updated 6 months ago
- A python module to plot secondary structure schemes☆25Updated this week
- Novel molecules generation with LSTM☆18Sep 2, 2020Updated 5 years ago
- ☆31Jan 26, 2026Updated 2 weeks ago
- Python client for the Open Targets REST API at targetvalidation.org☆26Aug 22, 2025Updated 5 months ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆64Dec 22, 2025Updated last month
- Examples of applications of pymbar to various problems in simulation and experiment☆23Jan 16, 2015Updated 11 years 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
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆29Oct 22, 2025Updated 3 months ago
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆31Dec 19, 2021Updated 4 years ago
- ☆31Oct 19, 2023Updated 2 years ago
- Temperature generator for Replica Exchange MD simulations☆29Dec 14, 2022Updated 3 years ago
- fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…☆440Sep 9, 2024Updated last year
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆73Aug 11, 2023Updated 2 years ago
- Code and results for Machine Learning Models to Accelerate the Design of Polymeric Long-Acting Injectables☆15Sep 29, 2022Updated 3 years ago
- MDplot: Visualise Molecular Dynamics☆30Mar 23, 2022Updated 3 years ago
- ☆17Nov 14, 2022Updated 3 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆139Nov 10, 2025Updated 3 months ago