rasbt / siteinterlockLinks
A novel approach to pose selection in protein-ligand docking based on graph theory.
☆20Updated 9 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
- mGPfusion is a Gaussian process based method for predicting stability changes upon single and multiple mutations of proteins that comple…☆15Updated 7 years ago
- Bayesian Active Learning for Optimization and Uncertainty Quantification with Applications to Protein Docking☆13Updated 4 years ago
- ☆17Updated 3 years ago
- Automated omics-scale protein modeling and simulation setup.☆53Updated 4 years ago
- OCEAN - Optimized Cross rEActivity estimatioN☆11Updated 5 years ago
- ☆11Updated 7 years ago
- PCA and normal mode analysis of proteins☆20Updated last year
- protein docking using a density-based descriptor for atoms charge and dynamics☆14Updated 3 years ago
- Python Modeling Interface☆14Updated last month
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆28Updated 10 months ago
- A DDG benchmark capture containing the benchmark dataset and benchmarked protocol captures.☆17Updated 10 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Updated 4 years ago
- ☆31Updated 7 years ago
- Virtual screening and cheminformatics utilities☆14Updated 10 years ago
- Computational Analysis of Novel Drug Opportunities☆40Updated 3 weeks ago
- Elastic Network Contact Model (coarse-grained Normal Mode Analysis software)☆14Updated 8 years ago
- a protein descriptor for site prediction☆16Updated 6 years ago
- ☆15Updated 7 years ago
- Protein-Protein Docking using Genetic Algorithm☆19Updated last week
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated 3 years ago
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆17Updated 2 months ago
- ABC of chemoinformatics☆20Updated 7 years ago
- ☆16Updated 6 years ago
- Mol2vec notebooks for use with Binder service☆29Updated 7 years ago
- ☆32Updated 9 months ago
- Protein-Ligand Interaction Fingerprints☆21Updated 5 years ago
- Modeling Tanimoto distributions for RDKit☆18Updated 5 years ago
- Using Gomacs from IPython notebook☆20Updated 11 years ago
- Conda build recipe for the rdkit☆51Updated 4 years ago