rasbt / siteinterlockLinks
A novel approach to pose selection in protein-ligand docking based on graph theory.
☆20Updated 8 years ago
Alternatives and similar repositories for siteinterlock
Users that are interested in siteinterlock are comparing it to the libraries listed below
Sorting:
- Matrix factorization and deep learning for molecular property prediction☆13Updated 6 years ago
- Bayesian Active Learning for Optimization and Uncertainty Quantification with Applications to Protein Docking☆13Updated 4 years ago
- Python script that creates 2D protein-ligand interaction images☆14Updated 7 years ago
- mGPfusion is a Gaussian process based method for predicting stability changes upon single and multiple mutations of proteins that comple…☆15Updated 7 years ago
- ☆11Updated 6 years ago
- protein docking using a density-based descriptor for atoms charge and dynamics☆14Updated 2 years ago
- Mol2vec notebooks for use with Binder service☆29Updated 7 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆26Updated 6 months ago
- PCA and normal mode analysis of proteins☆18Updated last year
- ☆14Updated 2 years ago
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- ABC of chemoinformatics☆18Updated 7 years ago
- 🔍 Fit3D - An application for template-based detection of small structural motifs in protein structures and macromolecular structure data…☆11Updated 6 years ago
- Modeling Tanimoto distributions for RDKit☆18Updated 5 years ago
- Automated omics-scale protein modeling and simulation setup.☆53Updated 4 years ago
- ☆31Updated 7 years ago
- A lightweight visualization tool for molecules and their properties☆15Updated 8 years ago
- ☆17Updated 2 years ago
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆17Updated 2 years ago
- Compare molecular structures after energy minimization in various force fields.☆10Updated 5 years ago
- Protein-Protein Docking using Genetic Algorithm☆18Updated last year
- Virtual machine with all software and sample data to run 3D-e-Chem Knime workflows☆17Updated 7 years ago
- A DDG benchmark capture containing the benchmark dataset and benchmarked protocol captures.☆17Updated 9 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated 2 years ago
- Open Drug Discovery Toolkit (ODDT) Notebooks 101☆19Updated 7 years ago
- A package for MD, Docking and Machine learning drug discovery pipeline☆44Updated 5 years ago
- ☆31Updated 5 months ago
- Virtual screening and cheminformatics utilities☆14Updated 9 years ago
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆26Updated 3 years ago
- Flexible Artificial Intelligence Docking☆17Updated last month