An Efficient in Silico Screening Method Based on the Protein-Compound Affinity Matrix and Its Application to the Design of a Focused Library for Cytochrome P450 (CYP) Ligands was written by Fukunishi, Yoshifumi;Hojo, Shinichi;Nakamura, Haruki. And the article was included in Journal of Chemical Information and Modeling in 2006.Related Products of 2168-06-1 This article mentions the following:
A new method has been developed to design a focused library based on available active compounds using protein-compound docking simulations. This method was applied to the design of a focused library for cytochrome P 450 (CYP) ligands, not only to distinguish CYP ligands from other compounds but also to identify the putative ligands for a particular CYP. Principal component anal. (PCA) was applied to the protein-compound affinity matrix, which was obtained by thorough docking calculations between a large set of protein pockets and chem. compounds Each compound was depicted as a point in the PCA space. Compounds that were close to the known active compounds were selected as candidate hit compounds A machine-learning technique optimized the docking scores of the protein-compound affinity matrix to maximize the database enrichment of the known active compounds, providing an optimized focused library. In the experiment, the researchers used many compounds, for example, 3,3,3-Tris(4-chlorophenyl)propionic acid (cas: 2168-06-1Related Products of 2168-06-1).
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. Alkanes and aryl alkanes may be chlorinated under free radical conditions, with UV light. However, the extent of chlorination is difficult to control.Related Products of 2168-06-1
Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics