azevedolab / sandresLinks
SAnDReS (Statistical Analysis of Docking Results and Scoring functions) is a free and open-source computational environment for the development of machine-learning models for the prediction of ligand-binding affinity. We developed SAnDReS using Python programming language, and SciPy, NumPy, scikit-learn, and Matplotlib libraries as a computation…
☆20Updated 8 months ago
Alternatives and similar repositories for sandres
Users that are interested in sandres are comparing it to the libraries listed below
Sorting:
- 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
- protein docking using a density-based descriptor for atoms charge and dynamics☆14Updated 2 years ago
- ☆14Updated 3 years ago
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆17Updated 2 years ago
- ☆13Updated 3 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 3 years ago
- Paper for release☆11Updated 3 years ago
- Protein-Protein Docking using Genetic Algorithm☆17Updated last year
- PCA and normal mode analysis of proteins☆17Updated last year
- Matrix factorization and deep learning for molecular property prediction☆13Updated 6 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- ☆9Updated 2 years ago
- 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
- Computational Analysis of Novel Drug Opportunities☆36Updated last month
- Flexible Artificial Intelligence Docking☆17Updated last week
- ☆16Updated 6 years ago
- The code for the QuickVina homepage.☆34Updated 2 years ago
- ☆13Updated 2 years ago
- A package for MD, Docking and Machine learning drug discovery pipeline☆44Updated 4 years ago
- ☆11Updated last year
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆19Updated 3 years ago
- PyMOL Plugin for displaying polar contacts☆17Updated 6 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
- Binding Affinity Prediction using Deep learning models☆12Updated 4 years ago
- ☆16Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- ☆9Updated 3 years ago
- Code available for the quantitative pharmacophores☆12Updated 2 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆11Updated 4 years ago