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scoring-function-space

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sandres

azevedolab / sandres

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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 computational

python machine-learning scikit-learn docking i protein-drug-interactions protein-ligand sandres scoring-function-space
  • Updated May 8, 2024
  • Python

azevedolab / emp_free_energy_FF_AD4

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Empirical Free Energy Force Field for AutoDock 4 Overview AutoDock 4 estimates free energy of binding for a receptor-ligand complex using a semi-empirical free energy force field. This force field has been calibrated against a dataset composed of crystallographic structures for which ligand-binding affinity data is known (Morris et al., 2009). T…

machine-learning scoring-function-space protein-ligand-interacions
  • Updated Nov 3, 2018

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