Saminakausar / Automated-framework-for-QSAR-model-buildingLinks
☆10Updated 6 years ago
Alternatives and similar repositories for Automated-framework-for-QSAR-model-building
Users that are interested in Automated-framework-for-QSAR-model-building are comparing it to the libraries listed below
Sorting:
- Snippets for common computer-aided drug design tasks☆10Updated 8 years ago
- ☆13Updated last year
- RDKit code for the JCIM article☆17Updated 12 years ago
- Machine learning model for predicting Human Oral Bioavailability☆14Updated 3 years ago
- An MPI based parallel implementation of Autodock Vina☆16Updated 5 years ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆21Updated 3 years ago
- Parallelized Open Babel & Autodock suite Pipeline☆24Updated 7 years ago
- ☆10Updated 4 years ago
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆14Updated 5 years ago
- Supporting Information for "Prediction of Organic Compound Aqueous Solubility Using Interpretable Machine Learning"☆13Updated 2 years ago
- ☆17Updated 2 years ago
- Code available for the quantitative pharmacophores☆12Updated 3 years ago
- PyMOL Plugin for displaying polar contacts☆18Updated 6 years ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- Modeling framework for eTRANSAFE project☆13Updated 4 months ago
- ChEMBL Similarity Search☆17Updated 5 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Updated 5 years ago
- Python API for Pharmer☆12Updated 6 years ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated last year
- Program to create tautomers and ionisation states relevant to physiological pH.☆10Updated 8 years ago
- A Python wrapper for alvaDesc software☆10Updated last year
- ☆14Updated 3 years ago
- Generative RNN for molecule de novo design☆20Updated 3 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Standardization workflow for QSAR-ready chemical structures pre-treatment. See "release" tab for the latest version and sample files!☆22Updated last year
- Tool for mining structure-property relationships from chemical datasets☆16Updated last month
- Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.☆15Updated 2 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆25Updated 3 years ago
- An implementation of the Solubility Forecast Index (SFI)☆23Updated 2 months ago
- Supporting Information of Publications☆14Updated 6 years ago