Drug design relationships

In the case of drug design, it may be desirable to use parabolic functions in place of linear functions. The descriptor for an ideal drug candidate often has an optimum value. Drug activity will decrease when the value is either larger or smaller than optimum. This functional form is described by a parabola, not a linear relationship. 

GR Marshall, CD Barry, HE Bosshard, RA Dammkoehler, DA Dunn. The conformational parameter m drug design The active analog approach. ACS Symp Ser 112 205-226, 1979. JL Fauchere, ed. QSAR Quantitative Structure-Activity Relationships m Drug Design. New York Alan R Liss, 1989, pp 177-181. 

In general the relevance of predictions of structure-function relationships based on molecular modeling and structural bioinformatics are threefold. First they can be used to answer the question of which partners (proteins) could interact. Second, predictions generate new hypotheses about binding site, about molecular mechanisms of activation and interaction between two partners, and can lead to new ideas for pharmacological intervention. The third aim is to use the predictions for structure-based drug design. 

Understanding the relationship between molecular structure and materials piroperties or biological activity is one of the most important facets of biomaterials synthesis and new-drug design. This is especially true for polyphosphazenes, where the molecular structure and properties can be varied so widely by small modifications to the substitutive method of synthesis. 

Koga H. Structnre-activity relationships and drug design of pyridonecarboxylic acid type (nalidixic acid type) synthetic antibacterial agents. Kagaku no Ryoiki, Zokan 1982 136 177-202. 

Pleiss MA, Unger SH. The design of test series and the significance of QSAR relationships. In Ramsden CA, editor, Comprehensive medicinal chemistry. Vol. 4 Quantitative drug design. Oxford Pergamon Press, 1990. p. 561-87. 

H-bonding Parameterization in Quantitative Structure-Activity Relationships and Drug Design... 

I 6 H-bonding Parameterization in Quantitative Structure-Activity Relationships ef Drug Design Tab. 6.4 X-ray data, H-bond parameters and optimum energies and distances for few ideal complexes [48]. 

Testa, B., Kier, L. B. The concept of molecular structure in structure-activity relationship studies and drug design. Med. Res. Rev. 1991, 11, 35 8. 

P.J. Lewi, Multivariate data analysis in structure-activity relationships. In Drug Design (E.J. Ariens, Ed.), Vol. X. Academic Press, New York, 1980. 

Enzyme inhibitors—Therapeutic use—Testing. 2. Drugs—Design. 3. Enzyme inhibitors— Structure-activity relationships. I. Title. 

Physiologically based pharmacokinetic models provide a format to analyze relationships between model parameters and physicochemical properties for a series of drug analogues. Quantitative structure-pharmacokinetic relationships based on PB-PK model parameters have been pursued [12,13] and may ultimately prove useful in the drug development process. In this venue, such relationships, through predictions of tissue distribution, could expedite drug design and discovery. 

Weinstein, H., R. Osman, and J. P. Green. 1979. The Molecular Basis of Structure-Activity Relationships Quantum Chemical Recognition Mechanisms in Drug-Receptor Interactions. In Computer-Assisted Drug Design. E. C. Olson and R. E. Christofferson, eds. American Chemical Society, Washington, D.C. 

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