title: Molecular binding interactions: their estimation and rationalization in QSARs in terms of theoretically derived parameters.
abstract: An extensive survey of molecular binding interactions and parameters used in QSARs is reported, which includes consideration of lipophilicity and the derivation of Linear Free Energy Relationships associated with drug-receptor binding, together with an overview of the various contributions to binding energy. The lipophilic parameter, log P, and its relevance to desolvation energy is outlined and explanation of the parameters derived from electronic structure calculation is provided, leading into a summary of molecular dynamics simulations.
authors.affiliation: Molecular Toxicology Group, School of Biomedical and Life Sciences, University of Surrey, Guildford, Surrey, GU2 7XH, UK. d.lewis@surrey.ac.uk
authors.forename: David F V
authors.initials: DF
authors.lastname: Lewis
authors.forename: Howard B
authors.initials: HB
authors.lastname: Broughton
mesh_terms: D008962:Models, Theoretical; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D010599:Pharmacokinetics; D011485:Protein Binding; D021281:Quantitative Structure-Activity Relationship; D013816:Thermodynamics
chemical_list: D004364:Pharmaceutical Preparations