Towards predictive ligand design with free-energy based computational methods?

By Nicolas Foloppe, Roderick E. Hubbard. 2006

178 citations recorded by the source corpus.

Subfields: Computational Chemistry & Drug Discovery

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In Computational Chemistry & Drug Discovery

1. Samuel Genheden
2. Ulf Ryde
3. Glaucius Oliva
4. Adriano Defini Andricopulo
5. L. Ferreira
6. Roderick E. Hubbard
7. Ricardo N Dos Santos
8. Giulio Rastelli

Citations in the corpus

• Molecular Docking and Structure-Based Drug Design Strategies (2015, background): “The energy variation, due to the formation of the ligand-receptor structure, is given by the binding constant ( K d ) and the Gibbs free energy ( Δ G L ) [54].”
• Structure-based drug discovery and protein targets in the CNS. (2011, methodology): “In addition, the methods have spawned various computational tools that can be used to probe the energetics of binding (see e.g. Foloppe and Hubbard, 2006).”
• The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities (2015, methodology): “It has sometimes been argued that the SASA model should be completed with the solvent--solute van der Waals interaction [11,16] or that only the attractive part of the van der Waals interaction should be included [51].”