EnzyDock: Protein–Ligand Docking of Multiple Reactive States along a Reaction Coordinate in Enzymes
☆18Sep 5, 2024Updated last year
Alternatives and similar repositories for EnzyDock
Users that are interested in EnzyDock are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Uni-Dock-Benchmarks contains a curated collection of datasets and benchmarking tests for evaluating the performance and accuracy of the U…☆18Feb 11, 2026Updated 5 months ago
- ☆29Mar 16, 2023Updated 3 years ago
- Pairwise interaction segment activity coefficients, reference implementation in Python☆19Apr 27, 2024Updated 2 years ago
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆16Apr 3, 2026Updated 4 months ago
- Open-source docking pipeline leveraging pairwise statistics☆15Jul 26, 2024Updated 2 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps☆22Oct 26, 2025Updated 9 months ago
- Times Square Sampling☆13Feb 24, 2023Updated 3 years ago
- A python tool for numerically encoding protein sequences based on PSSM profile☆12Jun 25, 2021Updated 5 years ago
- Multiscale Simulation Tool for Backmapping☆22Mar 13, 2026Updated 4 months ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- Benchmarking scripts for Gaia☆17Apr 10, 2025Updated last year
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆37Jul 31, 2026Updated last week
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson.☆19Jun 26, 2026Updated last month
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆23Oct 2, 2024Updated last year
- 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.
- Statistical Mechanics for Chemistry and Biology☆13May 4, 2026Updated 3 months ago
- ☆21May 28, 2025Updated last year
- Tautomer ratios in solution☆28Sep 20, 2021Updated 4 years ago
- programs and scripts for molecular structure analysis☆12Mar 26, 2026Updated 4 months ago
- A repository for tutorials and FAQ's about LigParGen☆25Aug 12, 2018Updated 7 years ago
- Generate Simple Pharmacophore Models with RDKit☆49Mar 10, 2026Updated 4 months ago
- ☆30Updated this week
- ☆31Feb 27, 2026Updated 5 months ago
- EnsembleFlex - Flexibility Analysis of Structure Ensembles☆19Sep 10, 2025Updated 10 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Structural analysis tools for OpenFE free energy calculations, built on MDAnalysis.☆20Updated this week
- ☆27Jul 3, 2024Updated 2 years ago
- HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS☆32Aug 15, 2023Updated 2 years ago
- ☆28Jan 9, 2024Updated 2 years ago
- 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
- Gromacs topology template generator☆16Jul 15, 2021Updated 5 years ago
- A modular electronic structure theory code☆21Aug 11, 2018Updated 7 years ago
- ☆16Jul 2, 2025Updated last year
- The central entry point to the P2Rank project with links to the individual projects, including references to documentation, datasets, etc…☆14Feb 11, 2026Updated 5 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- ☆21Mar 27, 2021Updated 5 years ago
- Creating machine learning algorithms from scratch☆19Apr 15, 2025Updated last year
- Benchmarking active learning protocols for ligand binding affinity prediction☆13Feb 4, 2024Updated 2 years ago
- Automatically exported from code.google.com/p/pyplif☆10Nov 23, 2018Updated 7 years ago
- Gromacs Implementation of OPLS-AAM Force field☆15Aug 5, 2018Updated 8 years ago
- ☆16Dec 24, 2016Updated 9 years ago
- ☆13Jul 5, 2024Updated 2 years ago