Empirical scoring functions. II. The testing of an empirical scoring function for the prediction of ligand-receptor binding affinities and the use of Bayesian regression to improve the quality of…

By Christopher W. Murray, T. Auton, Matthew Eldridge. 1998

Subfields: Computational Chemistry & Drug Discovery

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In Computational Chemistry & Drug Discovery

1. Gerhard Klebe
2. Adriano Defini Andricopulo
3. Holger Gohlke
4. Glaucius Oliva
5. Ricardo N Dos Santos
6. L. Ferreira
7. Manfred Hendlich
8. Anthony Nicholls

Citations in the corpus

• Molecular Docking and Structure-Based Drug Design Strategies (2015, background): “These include hydrogen-bonding, ionic and apolar interactions, as well as desolvation and entropic effects [59].”
• Knowledge-based scoring function to predict protein-ligand interactions. (2000, methodology): “Usually a number of empirically derived contributions is ®tted to a data set of experimental observations (Bohm, 1994, 1998; Jain, 1996; Murray et al., 1998; Rose, 1997).”
• ROSETTALIGAND: Protein–small molecule docking with full side‐chain flexibility (2006, unknown): “Only CHEMSCORE 15,16 achieves a similar correlation coefficient of R ¼ 0.65 for this set of protein–ligand complexes.”
• Molecular Shape and Medicinal Chemistry: A Perspective (2010, background): “2,dockingprogramusing the high-throughput settings and ChemScore 93,94 scoring function for each site.”