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Molecular Modelling and Drug Design pp 333–376Cite as

Multivariate QSAR and Computational Chemistry: A Novel Receptor Model of the D1 Agonist Binding Site

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Part of the book series: Topics in Molecular and Structural Biology ((TMSB))

Abstract

With recent advances in technology providing increased computer processing speeds and the parallel improvements to the graphical display of molecules, pressure is mounting to fully exploit these facilities for the purposes of drug design. While these new technologies allow problems to be visualized quickly, some inadequacies still exist concerning our understanding of the mechanism of drug action and molecular recognition. To optimize a series of bioactive compounds, molecular modelling (molecular mechanics, molecular orbital methods, etc.) and/or quantitative structure-activity relationship (QSAR) analyses are currently employed. These techniques are able to provide some ideas about the required geometric configuration and physicochemical profile of a series of drugs as well as giving some insight into the nature of drug-receptor interactions (e.g. the molecular mechanism(s) of agonist action). Ideally, this information is then used to design compounds possessing optimal structural and physicochemical characteristics with the aim of enhancing activity or selectivity in a series of drugs. Future developments in this area will no doubt further combine computational chemistry (i.e. both molecular modelling and calculated or empirical physicochemical property information) and QSAR methods.1

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  1. David T. Manallack
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Manallack, D.T. (1994). Multivariate QSAR and Computational Chemistry: A Novel Receptor Model of the D1 Agonist Binding Site. In: Vinter, J.G., Gardner, M. (eds) Molecular Modelling and Drug Design. Topics in Molecular and Structural Biology. Palgrave, London. https://doi.org/10.1007/978-1-349-12973-7_9

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