arashtayyebi / prediction-of-water-solubilityLinks
Supporting Information for "Prediction of Organic Compound Aqueous Solubility Using Interpretable Machine Learning"
☆13Updated 2 years ago
Alternatives and similar repositories for prediction-of-water-solubility
Users that are interested in prediction-of-water-solubility are comparing it to the libraries listed below
Sorting:
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆21Updated 3 months ago
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 4 years ago
- ☆10Updated 6 years ago
- PyMOL Plugin for displaying polar contacts☆18Updated 6 years ago
- PKSmart: Predicting PK properties using Chemical Structures☆18Updated 3 months ago
- Snippets for common computer-aided drug design tasks☆10Updated 8 years ago
- An implementation of the Solubility Forecast Index (SFI)☆23Updated 3 months ago
- RDKit code for the JCIM article☆17Updated 12 years ago
- A Python wrapper for alvaDesc software☆10Updated last year
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆25Updated 3 years ago
- ☆22Updated 2 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated 2 years ago
- ☆22Updated last year
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆20Updated last year
- Python API for Pharmer☆12Updated 6 years ago
- Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecula…☆17Updated 2 years ago
- Integrative modeling of PROTAC-mediated ternary complex☆28Updated 3 years ago
- Supporting code for doi 10.1021/acs.jcim.0c01344☆23Updated 3 years ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆21Updated 3 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 5 years ago
- ☆11Updated 4 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆53Updated 3 weeks ago
- The code for the QuickVina homepage.☆36Updated 3 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Updated 2 years ago
- Scripts to do docking, single virtual screening, and etc.☆21Updated 2 years ago
- Extended Connectivity Interaction Features☆31Updated 4 years ago
- ☆17Updated 5 months ago
- Smash molecule and obtain significant fragments☆20Updated 4 years ago
- ChEMBL Similarity Search☆17Updated 5 years ago
- Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.☆15Updated 2 years ago