OpenADMET / openadmet-toolkitLinks
Toolkit for large scale ADMET modelling
☆17Updated this week
Alternatives and similar repositories for openadmet-toolkit
Users that are interested in openadmet-toolkit are comparing it to the libraries listed below
Sorting:
- Fully automated docking pipeline (can be run in distributed environments)☆51Updated last month
- Fully automated high-throughput MD pipeline☆80Updated last month
- Cloud-based Drug Binding Structure Prediction☆38Updated 7 months ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated 2 years ago
- Open-source online virtual screening tools for large databases☆30Updated last year
- ☆28Updated 5 months ago
- ☆17Updated this week
- ☆55Updated 3 weeks ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆61Updated last month
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆45Updated 4 years ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated 3 weeks ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆43Updated 2 weeks ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆30Updated last week
- Computational Chemistry Workflows☆55Updated 3 years ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆41Updated last year
- ☆51Updated 5 months ago
- An open library to work with pharmacophores.☆46Updated 2 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆48Updated 8 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆54Updated 4 months ago
- ☆17Updated 6 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…☆18Updated last year
- Open-source tool for synthons-based library design.☆82Updated 9 months ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated 3 weeks ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆31Updated last month
- substructure search in large combinatorial spaces using openchemlib☆22Updated 2 months ago
- ☆96Updated 7 months ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆64Updated 2 years ago
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 5 years ago
- Ligand-Protein Interaction Mapping☆62Updated 5 months ago
- ☆21Updated 10 months ago