Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes

By Matthew Eldridge, Christopher W. Murray, T. Auton, G. V. Paolini, R. P. Mee. 1997

Subfields: Computational Chemistry & Drug Discovery

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Citations in the corpus

Molecular Docking and Structure-Based Drug Design Strategies (2015, methodology): “A drawback of empirical scoring functions is their dependence on the accuracy of the data used to develop the model [60].”
Database Screening for HIV Protease Ligands: The Influence of Binding-Site Conformation and Representation on Ligand Selectivity (1999, methodology): “The score for a protein-ligand complex is the weighted sum of these terms: SCORE(P,L) = A ·HBONDS(P,L) + B ·HPHOB(P,L) The relative contributions A and B were tuned to reflect experimentally determined affinities of 89 proteinligand complexes (Eldridge et al. 1997).”
A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios (2022, methodology): “A similar approach was described by Eldridge et al. [33].”
Comparison of Several Molecular Docking Programs: Pose Prediction and Virtual Screening Accuracy (2009, methodology): “Different compounds can then be ranked using GlideScore, a modiﬁed version of the ChemScore 51 function that includes terms for steric clashes and buried polar groups.”
Ligand Pose and Orientational Sampling in Molecular Docking (2013, methodology): “version of ChemScore with ten scoring terms[73], and GLIDE XP[74] uses eighty parameters for scoring and is trained to”
Molecular Shape and Medicinal Chemistry: A Perspective (2010, background): “2,dockingprogramusing the high-throughput settings and ChemScore 93,94 scoring function for each site.”
Comparative evaluation of 11 scoring functions for molecular docking. (2003, background): “1bbz 5.82 1.65 ABL tyrosine kinase/peptide ligand 1fmo 8.64 2.20 phosphotransferase/inhibitor PKI( 5-24 ) 2xim 2.28 2.30 D-xylose isomerase/xylitol 2pk4 4.32 2.25 plasminogen kringle 4/aminocaproic acid 4xia 1.54 2.30 D-xylose isomerase/D-sorbitol 1inc 8.00 1.94 porcine pancreatic elastase/benzoxa- ”