phi-grib / flameLinks
Modeling framework for eTRANSAFE project
☆13Updated 2 months ago
Alternatives and similar repositories for flame
Users that are interested in flame are comparing it to the libraries listed below
Sorting:
- ☆10Updated 6 years ago
- An MPI based parallel implementation of Autodock Vina☆16Updated 5 years ago
- Standardization workflow for QSAR-ready chemical structures pre-treatment. See "release" tab for the latest version and sample files!☆22Updated last year
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆14Updated 4 years ago
- PyMOL Plugin for displaying polar contacts☆17Updated 6 years ago
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆17Updated 2 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 3 years ago
- Code available for the quantitative pharmacophores☆12Updated 3 years ago
- Computational Analysis of Novel Drug Opportunities☆39Updated 2 weeks ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Updated 5 years ago
- ☆31Updated 5 months ago
- A tool to compare two CSV files of SMILES strings, find overlapping compounds by InChIKey prefix, and generate an HTML visualization of …☆16Updated 5 months ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆21Updated 3 years ago
- Snippets for common computer-aided drug design tasks☆10Updated 7 years ago
- ☆27Updated 3 years ago
- ☆10Updated 4 years ago
- ☆17Updated 2 years ago
- ☆12Updated 6 years ago
- Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.…☆17Updated 2 years ago
- Biological Relationships - Biorels data preparation infrastructure for biology and drug discovery☆12Updated 4 months ago
- Python code to automatically interact with PDBePISA web server☆11Updated 3 years ago
- protein docking using a density-based descriptor for atoms charge and dynamics☆14Updated 2 years ago
- PIDGIN Version 2: Prediction IncluDinG INactivity: Version 2 (LEGACY VERSION)☆31Updated 6 years ago
- Welcome to Colab_NAMD_suit, your gateway to running MD simulations!☆16Updated last year
- ☆14Updated 2 years ago
- ☆13Updated 10 months ago
- Supporting Information for "Prediction of Organic Compound Aqueous Solubility Using Interpretable Machine Learning"☆12Updated 2 years ago
- PCA and normal mode analysis of proteins☆18Updated last year
- Benchmark interpretation of QSAR models☆15Updated 3 years ago
- A unified and modular interface to homology modelling software☆11Updated 2 years ago