Molecular descriptor data explain market prices of a large commercial chemical compound library

• DOI: 10.1038/srep28521
• Publication Date: 2016-06-23T09:13:22Z
• Authors: Jaroslaw Polanski; Urszula Kucia; Roksana Duszkiewicz; Agata Kurczyk; Tomasz Magdziarz; Johann Gasteiger
• Keywords: Molecular descriptor

Abstract The relationship between the structure and a property of chemical compound is an essential concept in chemistry guiding, for example, drug design. Actually, however, we need economic considerations to fully understand fate drugs on market. We are performing here first time exploration quantitative structure-economy relationships (QSER) large dataset commercial building block library over 2.2 million chemicals. This investigation provided molecular statistics that shows average what paying quantity matter. On other side, influence synthetic availability scores also revealed. Finally, buying substances by looking at graphs or formulas. Thus, those molecules have higher number atoms look more attractive are, average, expensive. Our study how data binning could be used as informative method when analyzing big chemistry.