sirimullalab / openDMPK
Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmacokinetic properties of drug molecules.
☆25Updated 2 years ago
Related projects ⓘ
Alternatives and complementary repositories for openDMPK
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆35Updated last year
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆43Updated 3 years ago
- MD pharmacophores and virtual screening☆32Updated 11 months ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆24Updated 3 years ago
- ☆32Updated 3 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆32Updated 10 months ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆29Updated 4 years ago
- ☆37Updated 3 months ago
- Cloud-based Drug Binding Structure Prediction☆33Updated 2 months ago
- Python 3 fork for the preparation scripts contained in AutoDockTools☆20Updated 3 years ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- ☆22Updated last week
- Use AutoDock for Ligand-based Virtual Screening☆20Updated 3 months ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆60Updated 5 months ago
- Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.☆24Updated 3 months ago
- BINANA (BINding ANAlyzer) analyzes the geometries of predicted ligand poses to identify molecular interactions that contribute to binding…☆13Updated last year
- Protein-Ligand Interaction Fingerprints☆19Updated 3 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- ☆85Updated last year
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆33Updated 3 years ago
- Tool for mining structure-property relationships from chemical datasets☆16Updated 2 weeks ago
- Updated version of Silicos-it's shape-based alignment tool☆40Updated 7 months ago
- An open library to work with pharmacophores.☆37Updated last year
- Subpocket-based fingerprint for kinase pocket comparison☆31Updated last year
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 2 years ago
- A package for MD, Docking and Machine learning drug discovery pipeline☆40Updated 4 years ago
- ☆28Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 2 years ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆23Updated 5 months ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 2 years ago