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:
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 4 years ago
- PKSmart: Predicting PK properties using Chemical Structures☆18Updated 3 months ago
- RDKit code for the JCIM article☆17Updated 12 years ago
- ☆10Updated 6 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆20Updated 3 months ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆23Updated 2 years ago
- ☆22Updated 11 months ago
- Snippets for common computer-aided drug design tasks☆10Updated 8 years ago
- ☆10Updated 4 years ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated last year
- ☆32Updated 8 months ago
- An implementation of the Solubility Forecast Index (SFI)☆23Updated 2 months ago
- A Python wrapper for alvaDesc software☆10Updated last year
- ChEMBL Similarity Search☆17Updated 5 years ago
- ☆11Updated 4 years ago
- ☆13Updated 4 years ago
- PyMOL Plugin for displaying polar contacts☆18Updated 6 years ago
- Smash molecule and obtain significant fragments☆19Updated 4 years ago
- Supporting code for doi 10.1021/acs.jcim.0c01344☆23Updated 3 years ago
- Prediction of compound synthesis accessibility bashed on reaction knowledge graph☆18Updated 3 years ago
- Python API for Pharmer☆12Updated 6 years ago
- Integrative modeling of PROTAC-mediated ternary complex☆28Updated 3 years ago
- ☆27Updated 4 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆25Updated 3 years ago
- Optimizing blood-brain barrier permeation through Deep Reinforcement Learning for de novo drug design☆14Updated 4 years ago
- Extended Connectivity Interaction Features☆31Updated 4 years ago
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆13Updated 2 years ago
- The code for the QuickVina homepage.☆36Updated 3 years ago
- For the purpose of post progressing of MD carried by gromacs☆22Updated 5 months ago