FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
☆86Jan 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☆118May 1, 2026Updated 3 weeks ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆223Mar 4, 2026Updated 2 months ago
- ☆60May 9, 2025Updated last year
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆210Sep 22, 2023Updated 2 years ago
- Computational Chemistry Workflows☆56Jul 19, 2022Updated 3 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆161May 20, 2026Updated last week
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆64Dec 17, 2025Updated 5 months ago
- ☆41Nov 2, 2024Updated last year
- ☆12Oct 9, 2024Updated last year
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆176Mar 11, 2026Updated 2 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆31Jun 3, 2024Updated last year
- Language models for drug discovery using torchrl☆117Apr 12, 2026Updated last month
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆141Jan 13, 2026Updated 4 months ago
- For the purpose of post progressing of MD carried by gromacs☆23Jul 2, 2025Updated 10 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.
- Weighted Ensemble Data Analysis and Plotting☆27Dec 11, 2025Updated 5 months ago
- Uni-Dock-Benchmarks contains a curated collection of datasets and benchmarking tests for evaluating the performance and accuracy of the U…☆18Feb 11, 2026Updated 3 months ago
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆16Apr 3, 2026Updated last month
- ☆71Jul 19, 2023Updated 2 years ago
- 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
- Molecular Dynamics for Experimentalists☆69Apr 17, 2026Updated last month
- ☆28Jan 9, 2024Updated 2 years ago
- ☆11Mar 28, 2024Updated 2 years ago
- A tutorials suite for BioSimSpace.☆37Oct 22, 2025Updated 7 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- AI-powered Virtual Screening☆90Jun 23, 2023Updated 2 years ago
- ☆17Sep 4, 2023Updated 2 years ago
- ☆27Jul 3, 2024Updated last year
- implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking☆73Feb 9, 2026Updated 3 months ago
- ☆11Oct 14, 2023Updated 2 years ago
- binding free energy estimator 2☆142May 17, 2026Updated last week
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated 11 months ago
- Lightweight induced fit docking☆22May 22, 2023Updated 3 years ago
- ☆54Jan 17, 2026Updated 4 months ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Free Parametrization for Small Molecules☆53May 23, 2026Updated last week
- ☆42Mar 26, 2025Updated last year
- an integrated tool for molecular docking and virtual screening☆80Jun 19, 2025Updated 11 months ago
- Fully automated high-throughput MD pipeline☆95Mar 11, 2026Updated 2 months ago
- ASGARD is a tool that allows via an automated MD workflow to perform MD protein or protein-ligand complex analysis and to generate the co…☆18Jul 11, 2024Updated last year
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆26Oct 17, 2023Updated 2 years ago
- ☆101Feb 24, 2025Updated last year