czodrowskilab / VSFlowLinks
☆98Updated 9 months ago
Alternatives and similar repositories for VSFlow
Users that are interested in VSFlow are comparing it to the libraries listed below
Sorting:
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆55Updated last month
- Fully automated high-throughput MD pipeline☆84Updated 3 months ago
- Kinase-focused fragment library☆67Updated 2 weeks ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆126Updated 2 years ago
- Simple protein-ligand complex simulation with OpenMM☆91Updated 2 years ago
- 3D pharmacophore signatures and fingerprints☆111Updated 6 months ago
- Ligand-Protein Interaction Mapping☆67Updated 7 months ago
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆36Updated last week
- An open library to work with pharmacophores.☆48Updated 2 years ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆43Updated last week
- ☆77Updated 2 years ago
- rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It…☆63Updated 9 months ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆69Updated 2 weeks ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆60Updated 3 weeks ago
- AI-powered Virtual Screening☆85Updated 2 years ago
- Collection of tools to calculate properties of natural or synthetic peptides and proteins.☆45Updated last week
- Computational Chemistry Workflows☆56Updated 3 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆95Updated last month
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆123Updated last year
- Thompson Sampling☆78Updated 6 months ago
- ☆91Updated last year
- ☆52Updated 6 months ago
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆121Updated 2 weeks ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆43Updated last year
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆156Updated last month
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆45Updated 4 years ago
- Open-source tool for synthons-based library design.☆83Updated 10 months ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆88Updated 4 months ago
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Updated 6 years ago
- ☆54Updated 8 months ago