whymin / HOBLinks
Machine learning model for predicting Human Oral Bioavailability
☆13Updated 3 years ago
Alternatives and similar repositories for HOB
Users that are interested in HOB are comparing it to the libraries listed below
Sorting:
- MD pharmacophores and virtual screening☆33Updated last year
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆20Updated 3 years ago
- This workflow includes Quantitative Structure-Activity Relationship (QSAR) models to predict the hERG-related cardiotoxicity of chemicals…☆8Updated 3 years ago
- PyMOL Plugin for displaying polar contacts☆17Updated 6 years ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆19Updated 10 months ago
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆14Updated 4 years ago
- The code for the QuickVina homepage.☆33Updated 2 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.☆26Updated 2 weeks ago
- Cloud-based Drug Binding Structure Prediction☆37Updated 5 months ago
- Integrative modeling of PROTAC-mediated ternary complex☆27Updated 3 years ago
- Scripts to do docking, single virtual screening, and etc.☆20Updated last year
- Python code to automatically interact with PDBePISA web server☆11Updated 3 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆17Updated 2 months ago
- ☆10Updated 6 years ago
- A collection of useful tutorials for Protein Science☆18Updated 10 years ago
- Snippets for common computer-aided drug design tasks☆10Updated 7 years ago
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆12Updated 2 years ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆18Updated 2 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- RDKit code for the JCIM article☆16Updated 11 years ago
- ☆12Updated 3 years ago
- ☆20Updated 2 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Open-source online virtual screening tools for large databases☆28Updated last year
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 4 months ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- ChEMBL Similarity Search☆17Updated 4 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 2 months ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆34Updated 4 years ago