arashtayyebi / prediction-of-water-solubilityLinks
Supporting Information for "Prediction of Organic Compound Aqueous Solubility Using Interpretable Machine Learning"
☆11Updated 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:
- An implementation of the Solubility Forecast Index (SFI)☆21Updated 2 years ago
- Python API for Pharmer☆12Updated 5 years ago
- Snippets for common computer-aided drug design tasks☆10Updated 7 years ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated 6 months ago
- model builder for molecular dynamics simulations☆13Updated 2 years ago
- ☆10Updated 6 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- ☆31Updated last month
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Going through a setting up a basic cheminformatics pipeline for the target EGFR☆18Updated 2 months ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆35Updated last year
- A Python wrapper for alvaDesc software☆10Updated 7 months ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆12Updated last year
- ☆13Updated 3 years ago
- Tool for mining structure-property relationships from chemical datasets☆16Updated 7 months ago
- RDKit code for the JCIM article☆16Updated 11 years ago
- ☆9Updated 3 years ago
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆13Updated 4 years ago
- Fully automated high-throughput MD pipeline☆60Updated 3 weeks ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆15Updated last year
- ☆20Updated 2 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆25Updated 2 months ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆31Updated this week
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 2 months ago
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Updated 2 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- My first ever repository, some notebooks useful, others sucks. Topics include file format conversion with obabel, docking with Auto Dock,…☆26Updated 3 years ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit☆12Updated last year
- ☆27Updated 3 years ago