Computational Chemistry Workflows
☆57Jul 19, 2022Updated 4 years ago
Alternatives and similar repositories for ChemFlow
Users that are interested in ChemFlow are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆14Jul 5, 2022Updated 4 years ago
- Dock organometallic compounds to proteins/DNA/biomolecules☆23May 26, 2025Updated last year
- ☆54Jan 17, 2026Updated 7 months ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆147Jan 13, 2026Updated 7 months ago
- Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.☆32Jul 13, 2026Updated last month
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆89Jan 8, 2025Updated last year
- AI-powered Virtual Screening☆94Jun 23, 2023Updated 3 years ago
- ☆26Jul 23, 2024Updated 2 years ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆225Mar 4, 2026Updated 5 months ago
- 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 8 months ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 3 years ago
- ☆28Oct 31, 2022Updated 3 years ago
- 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
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Tools for molecular Docking☆28Jul 24, 2025Updated last year
- Cryptic pocket prediction using AlphaFold 2☆25Nov 27, 2022Updated 3 years ago
- Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest☆14Mar 22, 2023Updated 3 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.☆19Jun 26, 2026Updated 2 months ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆182Jul 28, 2026Updated last month
- ☆20Nov 10, 2021Updated 4 years ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆65Updated this week
- ☆91Jul 19, 2023Updated 3 years ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Nov 11, 2024Updated last year
- 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.
- a tool for protein-ligand binding affinity prediction☆37Mar 12, 2023Updated 3 years ago
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆34Jun 3, 2025Updated last year
- Machine learning accelerated docking screens☆70Jan 20, 2025Updated last year
- AutoCorrelation of Pharmacophore Features☆15Mar 6, 2023Updated 3 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆46Oct 2, 2025Updated 10 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 6 years ago
- A collections of scripts for working molecular dynamics simulations☆47Jun 1, 2026Updated 2 months ago
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 6 months ago
- an integrated tool for molecular docking and virtual screening☆84Jun 12, 2026Updated 2 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.
- ☆23Dec 11, 2024Updated last year
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Sep 27, 2023Updated 2 years ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆124Jul 28, 2026Updated last month
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 3 years ago
- ☆38Mar 8, 2024Updated 2 years ago
- psi4+RDKit☆107May 13, 2025Updated last year
- ☆28Jan 9, 2024Updated 2 years ago