Classification of Chemical Compounds by Protein-Compound Docking for Use in Designing a Focused Library was written by Fukunishi, Yoshifumi;Mikami, Yoshiaki;Takedomi, Kei;Yamanouchi, Masaya;Shima, Hideaki;Nakamura, Haruki. And the article was included in Journal of Medicinal Chemistry in 2006.Computed Properties of C21H15Cl3O2 This article mentions the following:
We developed a new method for the classification of chem. compounds and protein pockets and applied it to a random screening experiment for macrophage migration inhibitory factor (MIF). The principal component anal. (PCA) method was applied to the protein-compound interaction matrix, which was given by thorough docking calculations between a set of many protein pockets and chem. compounds Each compound and protein pocket was depicted as a point in the PCA spaces of compounds and proteins, resp. This method was applied to distinguish active compounds from neg. compounds of MIF. A random screening experiment for MIF was performed, and our method revealed that the active compounds were localized in the PCA space of compounds, while the neg. compounds showed a wide distribution. Furthermore, protein pockets, which bind similar compounds, were classified and were found to form a cluster in the PCA space. In the experiment, the researchers used many compounds, for example, 3,3,3-Tris(4-chlorophenyl)propionic acid (cas: 2168-06-1Computed Properties of C21H15Cl3O2).
3,3,3-Tris(4-chlorophenyl)propionic acid (cas: 2168-06-1) belongs to organic chlorides. Chlorinated organic compounds are found in nearly every class of biomolecules and natural products including alkaloids, terpenes, amino acids, flavonoids, steroids, and fatty acids. Organochlorine compounds are lipophylic, meaning they are more soluble in fat than in water. This gives them a high tenancy to accumulate in the food chain (biomagnification).Computed Properties of C21H15Cl3O2
Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics