Noise Reduction Method for Molecular Interaction Energy: Application to in Silico Drug Screening and in Silico Target Protein Screening was written by Fukunishi, Yoshifumi;Kubota, Satoru;Nakamura, Haruki. And the article was included in Journal of Chemical Information and Modeling in 2006.SDS of cas: 2168-06-1 This article mentions the following:
The authors developed a new method to improve the accuracy of mol. interaction data using a mol. interaction matrix. This method was applied to enhance the database enrichment of in silico drug screening and in silico target protein screening using a protein-compound affinity matrix calculated by a protein-compound docking software. Our assumption was that the protein-compound binding free energy of a compound could be improved by a linear combination of its docking scores with many different proteins. The authors proposed two approaches to determine the coefficients of the linear combination. The first approach is based on similarity among the proteins, and the second is a machine-learning approach based on the known active compounds These methods were applied to in silico screening of the active compounds of several target proteins and in silico target protein screening. In the experiment, the researchers used many compounds, for example, 3,3,3-Tris(4-chlorophenyl)propionic acid (cas: 2168-06-1SDS of cas: 2168-06-1).
3,3,3-Tris(4-chlorophenyl)propionic acid (cas: 2168-06-1) belongs to organic chlorides. Organic chlorides can cause corrosion in pipelines, valves and condensers, and cause catalyst poisoning. The hydrocarbon processing industry (HPI) and others are affected by damage caused by these substances. Aryl chlorides may be prepared by the Friedel-Crafts halogenation, using chlorine and a Lewis acid catalyst.SDS of cas: 2168-06-1
Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics