PLS Analysis of Distance Matrixes To Detect Nonlinear Relationships between Biological Potency and Molecular Properties was written by Martin, Yvonne C.;Lin, C. Thomas;Hetti, Chandanie;DeLazzer, Jerry. And the article was included in Journal of Medicinal Chemistry in 1995.Reference of 6515-58-8 This article mentions the following:
Although the statistical method of partial least squares (PLS) is widely used for the anal. of the relationship between mol. properties and biol. potency, it is recognized that PLS detects only linear relationships. We tested two types of properties: simulated univariate data and electrostatic mol. field as a function of Hammett σ constants In both cases we compared relationships in which the function is linear, asymptotic, or rises to an optimum and then falls. We found that PLS anal. of the matrix of the distances between every pair of compounds detects all three types of relationships with the same quality of cross-validation. The successful application of the method requires that the distance matrixes be constructed such that each contains only information about one property (for example, the electrostatic field around the functional group of interest). Carbo and Hodgkin similarities perform less well than distances. In the experiment, the researchers used many compounds, for example, 3-(Bromomethyl)benzoic acid (cas: 6515-58-8Reference of 6515-58-8).
3-(Bromomethyl)benzoic acid (cas: 6515-58-8) belongs to organobromine compounds. Bromo compounds are employed in a variety of metal-catalyzed coupling reactions. They are also ideal candidates for the synthesis of Grignard reagents that have wide-applicability in organic synthesis. alpha-Bromoesters are employed in the Reformatsky reaction for the synthesis of beta-hydroxyesters. One prominent application of synthetic organobromine compounds is the use of polybrominated diphenyl ethers as fire-retardants, and in fact fire-retardant manufacture is currently the major industrial use of the element bromine.Reference of 6515-58-8
Referemce:
Bromide – Wikipedia,
bromide – Wiktionary