Binding_affinity_prediction is package implementing a complete workflow to predict affinities from geometrical and biophysical parameters using bound and unbound crystallographic structures. It generates and evaluates linear models using various combinations of these parameters and selects the most accurate ones. Reference Manual – User Manual . Authors: S. Marillet and P. Boudinot and F. Cazals

Main classes:

SBL::Binding_affinity_utils::Exec_runner : Runs a set of commands with their corresponding parameters.Possible on multiple processes.

SBL::Combinations_of_variables_model_evaluation::Combinations_of_variables_model_evaluation : Builds, evaluates and ranks statistical models from a set of variables.

SBL::PDB_complex_to_unbound_partners_matchings::PDB_complex_to_unbound_partners_matcher : Given two PDB files and their respective selected chains, infers the matchings at the chain, residue and atom level.

SBL::Protein_complex_analysis_molecular_data_structures::Complex_data_collector : Class responsible for parsing the directory structure output by sbl-binding-affinity-run-applications.py