sirimullalab / openDMPKLinks
Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmacokinetic properties of drug molecules.
☆26Updated 3 years ago
Alternatives and similar repositories for openDMPK
Users that are interested in openDMPK are comparing it to the libraries listed below
Sorting:
- Protein-Ligand Interaction Fingerprints☆21Updated 4 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- MD pharmacophores and virtual screening☆34Updated last year
- ☆21Updated 2 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated 2 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆53Updated last week
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- The code for the QuickVina homepage.☆36Updated 3 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year
- BINANA (BINding ANAlyzer) analyzes the geometries of predicted ligand poses to identify molecular interactions that contribute to binding…☆23Updated 5 months ago
- Machine learning model for predicting Human Oral Bioavailability☆14Updated 3 years ago
- Cloud-based Drug Binding Structure Prediction☆44Updated 3 weeks ago
- ☆29Updated 2 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- RF-Score-VS binary☆31Updated 7 years ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 6 months ago
- A repo for analysis of ensembles of protein-ligand complexes☆30Updated 10 months ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 4 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆75Updated last year
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆19Updated 2 months ago
- Extended Connectivity Interaction Features☆31Updated 4 years ago
- cime public repository☆33Updated 2 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- ☆10Updated 7 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- Python 3 fork for the preparation scripts contained in AutoDockTools☆20Updated 4 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago