Pattern recognition structure-activity studies using

Figure I. Flow chart of steps involved in structure-activity studies using chemical structure information handling and pattern recognition techniques...

Structure-Activity Studies Using Pattern Recognition Techniques. A number of studies of the application of pattern recognition to the problem of searching for correlations between molecular structure and biological activity have been reported. 

Ham, C. L. and Jurs, P. C. (1985) Structure activity studies of musk odorants using pattern recognition monocyclic nitrobenzenes. Chem. Senses 10, 491-502. 

P. C. Jurs, Drug Inf. ]., 17, 219a (1983) Computer Assisted Studies of Structure-Activity Relationships Using Pattern Recognition. 

Dunn III, W.J., Wold, S. and Martin, Y.C (1978). Structure-Activity Study of p-Adrenergic Agents Using the SIMCA Method of Pattern Recognition. J.Med.Chem., 21,922-930. 

Stuper, A.J. and Jurs, P.C. (1978). Structure-Activity Studies of Barbiturates Using Pattern Recognition Techniques. J.Pharm.Sci, 67,745-751. 

Antagonists - Recent structure-activity studies of Hj -receptor antihistamines have been concerned with stereochemical aspects, partition characteristics, pattern recognition, affinity contributions to activity and association phenomena. The subject has also been reviewed recently. Undoubtedly, the main focus of attention has been on the H2 receptor histamine antagonists. Three compounds have been widely studied, viz. burimamide (13b), metiamide (13c) and cimetidine (13d), and their pharmacological properties summarized. 3 Their discovery and development at SK F was the culmination of a research programme initiated in 1964. The search for an antagonist and some of the medicinal chemical approaches used in the structure-activity analysis have been outlined in several articles. Concurrently, other researchers had sought... 

Studies of Chemical Structure-Biological Activity Relations Using Pattern Recognition... 

Applications of pattern recognition methodology to chemical problems were first reported in the 1960 s (20,21) with studies of mass spectra. Since then papers have described work in a variety of areas (22,23) including mass spectrometry, infrared spectroscopy, NMR spectroscopy, electrochemistry, materials science and mixture analysis, and the modeling of chemical experiments. Diagnosis of pathological conditions from sets of measurements made on complex biological mixtures, e.g., serum, have been reported (24). The successes in these areas have led to the belief that these methods should prove useful in the development of structure-activity relations. 

Jurs, P. C., Chou, J. T. and Yuan, M. (1979). Studies of chemical structure-biological activity relations using pattern recognition. In Computer-Assisted Drug Design. 

ADAPT has a variety of pattern recognition and statistical methods available for use. The object of the analysis phase is to find discriminants that separate subsets of the data into the proper categories. That is, one is trying to find mathematical models that will classify compounds as belonging to the active or inactive subset based on the molecular structure descriptors available. This phase of SAR studies Is guided by the user in a highly interactive manner in order to search through the available descriptors for the best set. 

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