PDelre93 / hERG-QSARLinks
This workflow includes Quantitative Structure-Activity Relationship (QSAR) models to predict the hERG-related cardiotoxicity of chemicals.
☆8Updated 2 years ago
Alternatives and similar repositories for hERG-QSAR
Users that are interested in hERG-QSAR are comparing it to the libraries listed below
Sorting:
- ☆10Updated 6 years ago
- ☆9Updated 3 years ago
- Code available for the quantitative pharmacophores☆12Updated 2 years ago
- Snippets for common computer-aided drug design tasks☆10Updated 7 years ago
- a library for massive analyses of internal voids in biomolecules and ligand transport through them☆8Updated 2 years ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- An implementation of the Solubility Forecast Index (SFI)☆21Updated 2 years ago
- Program to create tautomers and ionisation states relevant to physiological pH.☆10Updated 8 years ago
- ☆13Updated 3 years ago
- Python API for Pharmer☆12Updated 6 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 2 months ago
- PIDGINv4☆11Updated 3 years ago
- ☆19Updated 5 months ago
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 3 years ago
- ☆16Updated 2 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 3 months ago
- RDKit code for the JCIM article☆16Updated 11 years ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆20Updated 3 years ago
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Updated 6 years ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated 7 months ago
- ChEMBL Similarity Search☆17Updated 4 years ago
- pains filter using rdktit☆11Updated 10 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- PyMOL Plugin for displaying polar contacts☆17Updated 6 years ago
- ☆12Updated 6 months ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 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
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆27Updated last month
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago