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
- Integrative modeling of PROTAC-mediated ternary complex☆27Updated 3 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 last week
- Screening protocol with AUTODOCK-GPU☆11Updated 2 years ago
- Scripts to do docking, single virtual screening, and etc.☆18Updated last year
- PyMOL Plugin for displaying polar contacts☆17Updated 6 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 2 months ago
- ☆21Updated 5 months ago
- User friendly molecular dynamics simulation combining GROMACS and Google Colab: A complete guide☆14Updated 5 months ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆29Updated this week
- Fraction of Common Contacts Clustering Algorithm for Protein Structures☆26Updated 3 years ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆19Updated 8 months ago
- A collection of useful tutorials for Protein Science☆18Updated 9 years ago
- For the purpose of post progressing of MD carried by gromacs☆22Updated 2 months ago
- Scripts used for Mulligan et al. (2020): Computationally-designed peptide macrocycle inhibitors of New Delhi metallo-beta-lactamase 1☆18Updated 3 years ago
- Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods☆20Updated 5 years ago
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆15Updated last year
- Cloud-based Drug Binding Structure Prediction☆37Updated 2 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆25Updated 2 weeks ago
- Fully automated high-throughput MD pipeline☆60Updated 3 weeks ago
- Open-source online virtual screening tools for large databases☆21Updated 11 months ago
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆12Updated 2 years ago
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆68Updated 2 months ago
- ☆33Updated last year
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- The code for the QuickVina homepage.☆34Updated 2 years ago
- Use AutoDock for Ligand-based Virtual Screening☆21Updated 9 months ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆25Updated 3 years ago
- Google Colab notebooks for running molecular dynamics simulations with GROMACS☆33Updated last year