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scoring-function-space

Here are 5 public repositories matching this topic...

sandres

azevedolab / sandres

Statistical Analysis of Docking Results and Scoring functions

python machine-learning scikit-learn docking protein-ligand-interactions sandres scoring-function-space

Updated Jan 29, 2026
Python

azevedolab / taba

Tool to Analyze Binding Affinity

python machine-learning scikit-learn docking protein-ligand-interactions mass-spring-systems scoring-function-space

Updated Jan 29, 2026
Python

azevedolab / SFSXplorer

Scoring Function Space eXPlorer

python machine-learning scikit-learn docking protein-drug-interactions scoring-function-space

Updated Jan 29, 2026
Python

azevedolab / emp_free_energy_FF_AD4

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 Jan 29, 2026

azevedolab / Docking

Docking Screens for Drug Discovery (2nd Edition)

python machine-learning scikit-learn docking protein-ligand-interactions sandres scoring-function-space taba

Updated Jan 29, 2026
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