AlzbetaTuerkova / Drug-Repurposing-in-KNIME
An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data
☆14Updated 4 years ago
Alternatives and similar repositories for Drug-Repurposing-in-KNIME:
Users that are interested in Drug-Repurposing-in-KNIME are comparing it to the libraries listed below
- ☆32Updated 4 years ago
- ☆16Updated 2 years ago
- PyMOL Plugin for displaying polar contacts☆17Updated 6 years ago
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆13Updated 4 years ago
- The code for the QuickVina homepage.☆33Updated 2 years ago
- RDKit code for the JCIM article☆16Updated 11 years ago
- MzDOCK - An Automated GUI based pipeline for Molecular Docking☆17Updated 2 months ago
- MD pharmacophores and virtual screening☆33Updated last year
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 3 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- Generative RNN for molecule de novo design☆18Updated 3 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆34Updated last year
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆20Updated last year
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆25Updated 6 months ago
- A place to store and edit the lab handbook for UCL courses that involve the use of open source tools in molecular docking.☆22Updated 2 years ago
- ☆10Updated 5 years ago
- Protein-Ligand Interaction Fingerprints☆19Updated 4 years ago
- ☆85Updated last month
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 3 years ago
- ☆36Updated 3 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 4 years ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆19Updated 3 years ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆9Updated 5 months ago
- Python for chemoinformatics☆51Updated 5 years ago
- Scripts to do docking, single virtual screening, and etc.☆18Updated last year
- Dock organometallic compounds to proteins/DNA/biomolecules☆15Updated last month
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆38Updated last year
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Updated 4 years ago