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:
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- Integrative modeling of PROTAC-mediated ternary complex☆27Updated 3 years ago
- MD pharmacophores and virtual screening☆33Updated last year
- 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 9 months ago
- Use AutoDock for Ligand-based Virtual Screening☆22Updated 10 months ago
- ☆33Updated last year
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆25Updated 3 years ago
- Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.☆26Updated this week
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆15Updated last year
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- 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
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆25Updated last month
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆32Updated 4 years ago
- Scripts to do docking, single virtual screening, and etc.☆19Updated last year
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆13Updated 4 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated last year
- Fraction of Common Contacts Clustering Algorithm for Protein Structures☆26Updated 3 years ago
- Open-source online virtual screening tools for large databases☆23Updated 11 months ago
- ☆18Updated 8 months ago
- Python code to automatically interact with PDBePISA web server☆11Updated 2 years ago
- User friendly molecular dynamics simulation combining GROMACS and Google Colab: A complete guide☆14Updated 6 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
- ☆16Updated 5 months ago
- Cyclic-peptide - protein complexes benchmark and associated scripts and data☆11Updated 9 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆48Updated last week
- Python API for Pharmer☆12Updated 6 years ago
- ☆17Updated 2 months ago
- Screening protocol with AUTODOCK-GPU☆12Updated 2 years ago
- RF-Score-VS binary☆31Updated 6 years ago