☆23Aug 25, 2023Updated 2 years ago
Alternatives and similar repositories for protein-ligand-benchmark-analysis
Users that are interested in protein-ligand-benchmark-analysis are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated last year
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆16Apr 3, 2026Updated last month
- Package for consistent reporting of relative free energy results☆42Apr 27, 2026Updated last week
- The public versio☆94Jun 26, 2023Updated 2 years ago
- PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Comp…☆16Mar 18, 2026Updated last month
- 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.
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26May 22, 2025Updated 11 months ago
- the simple alchemistry test set☆10Nov 20, 2025Updated 5 months ago
- High Information Mapper (HiMap), successor of the Lead Optimization Mapper (LOMAP)☆16May 3, 2023Updated 3 years ago
- Deep Learning for Chemical Image Recognition (DECIMER)☆19May 3, 2021Updated 5 years ago
- Alchemical mutation scoring map☆42Mar 19, 2026Updated last month
- ☆18Sep 16, 2024Updated last year
- This repository contained python code used to do organic free energy calculation. Reference: http://www.bevanlab.biochem.vt.edu/Pages/Per…☆11Aug 2, 2018Updated 7 years ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆17Apr 10, 2026Updated last month
- Coming Soon...☆10Mar 14, 2022Updated 4 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆18Jun 14, 2024Updated last year
- Applying deep neural networks for retrosynthesis tasks☆37Mar 2, 2020Updated 6 years ago
- ☆10Nov 23, 2018Updated 7 years ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆59Apr 21, 2025Updated last year
- Binding Affinity Prediction using Deep learning models☆12Jun 9, 2021Updated 4 years ago
- A fast solver for large scale MBAR/UWHAM equations☆40Sep 4, 2024Updated last year
- Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is prob…☆29Nov 2, 2025Updated 6 months ago
- ☆11Oct 23, 2025Updated 6 months ago
- Benchmark set for relative free energy calculations.☆120May 22, 2024Updated last year
- 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.
- A step-by-step tutorial to run Molecular Dynamics Simulations with enhanced sampling of a pepitide using PLUMED implemented in GROMACS to…☆16Mar 4, 2024Updated 2 years ago
- ☆10May 17, 2021Updated 4 years ago
- Web application for protein-ligand binding sites analysis and visualization☆20Dec 27, 2025Updated 4 months ago
- Benchmarking active learning protocols for ligand binding affinity prediction☆13Feb 4, 2024Updated 2 years ago
- ☆28Mar 16, 2023Updated 3 years ago
- PKSmart: Predicting PK properties using Chemical Structures☆20Sep 26, 2025Updated 7 months ago
- AutoCorrelation of Pharmacophore Features☆15Mar 6, 2023Updated 3 years ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆220Jul 29, 2024Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆27Mar 24, 2025Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- From Proteins to Ligands: Decoding Deep Learning Methods for Binding Affinity Prediction☆19Sep 25, 2024Updated last year
- Automated Adaptive Absolute alchemical Free Energy calculator☆116May 1, 2026Updated last week
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆19Oct 27, 2022Updated 3 years ago
- binding free energy estimator 2☆140Updated this week
- Learning Binding Affinities via Fine-tuning of Protein and Ligand Language Models☆42Mar 30, 2026Updated last month
- ☆29May 5, 2025Updated last year
- Endstate corrections from MM to QML potential☆14Feb 28, 2024Updated 2 years ago