FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
☆89Jan 8, 2025Updated last year
Alternatives and similar repositories for FEP-SPell-ABFE
Users that are interested in FEP-SPell-ABFE are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Automated Adaptive Absolute alchemical Free Energy calculator☆132Oct 5, 2026Updated last week
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆226Mar 4, 2026Updated 7 months ago
- ☆91Jul 19, 2023Updated 3 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆214Sep 22, 2023Updated 3 years ago
- Computational Chemistry Workflows☆57Jul 19, 2022Updated 4 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.
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆174Aug 18, 2026Updated last month
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆66Dec 17, 2025Updated 10 months ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆182Jul 28, 2026Updated 2 months ago
- The Open Free Energy toolkit☆341Updated this week
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆151Jan 13, 2026Updated 9 months ago
- ☆61May 9, 2025Updated last year
- ☆41Nov 2, 2024Updated last year
- ☆12Oct 9, 2024Updated 2 years ago
- Language models for drug discovery using torchrl☆123Sep 30, 2026Updated 2 weeks ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆31Jun 3, 2024Updated 2 years ago
- For the purpose of post progressing of MD carried by gromacs☆24Jul 2, 2025Updated last year
- Uni-Dock-Benchmarks contains a curated collection of datasets and benchmarking tests for evaluating the performance and accuracy of the U…☆18Feb 11, 2026Updated 8 months ago
- Weighted Ensemble Data Analysis and Plotting☆27Jul 17, 2026Updated 3 months ago
- 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 3 months ago
- ☆16Aug 8, 2025Updated last year
- ☆40Jun 10, 2025Updated last year
- Molecular Dynamics for Experimentalists☆72Oct 6, 2026Updated last week
- ☆11Mar 28, 2024Updated 2 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.
- ☆28Jan 9, 2024Updated 2 years ago
- AI-powered Virtual Screening☆94Jun 23, 2023Updated 3 years ago
- ☆12Oct 14, 2023Updated 3 years ago
- Watvina is not all you need for docking, but with torsion, water, pharmacophore, scaffold, post-minimization functions.☆74Aug 6, 2026Updated 2 months ago
- binding free energy estimator 2☆148Oct 1, 2026Updated 2 weeks ago
- ☆28Jul 3, 2024Updated 2 years ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated last year
- A tutorials suite for BioSimSpace.☆37Oct 22, 2025Updated 11 months ago
- ☆101Feb 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.
- Lightweight induced fit docking☆22May 22, 2023Updated 3 years ago
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆17Apr 7, 2025Updated last year
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆17Apr 3, 2026Updated 6 months ago
- ☆54Jan 17, 2026Updated 9 months ago
- an integrated tool for molecular docking and virtual screening☆85Jun 12, 2026Updated 4 months ago
- Open source code for DyScore☆20Jan 9, 2023Updated 3 years ago
- GPU-accelerated molecular docking software: Uni-Dock 2☆65Sep 3, 2026Updated last month