title: Molecular descriptor data explain market prices of a large commercial chemical compound library.
abstract: The relationship between the structure and a property of a chemical compound is an essential concept in chemistry guiding, for example, drug design. Actually, however, we need economic considerations to fully understand the fate of drugs on the market. We are performing here for the first time the exploration of quantitative structure-economy relationships (QSER) for a large dataset of a commercial building block library of over 2.2 million chemicals. This investigation provided molecular statistics that shows that on average what we are paying for is the quantity of matter. On the other side, the influence of synthetic availability scores is also revealed. Finally, we are buying substances by looking at the molecular graphs or molecular formulas. Thus, those molecules that have a higher number of atoms look more attractive and are, on average, also more expensive. Our study shows how data binning could be used as an informative method when analyzing big data in chemistry.
authors.affiliation: Institute of Chemistry, University of Silesia, 9 Szkolna Street, 40-006 Katowice, Poland.
authors.forename: Jaroslaw
authors.initials: J
authors.lastname: Polanski
authors.affiliation: Institute of Chemistry, University of Silesia, 9 Szkolna Street, 40-006 Katowice, Poland.
authors.forename: Urszula
authors.initials: U
authors.lastname: Kucia
authors.affiliation: Institute of Chemistry, University of Silesia, 9 Szkolna Street, 40-006 Katowice, Poland.
authors.forename: Roksana
authors.initials: R
authors.lastname: Duszkiewicz
authors.affiliation: Institute of Automatic Control, Silesian University of Technology, 16 Akademicka Street, 44-100 Gliwice, Poland.
authors.forename: Agata
authors.initials: A
authors.lastname: Kurczyk
authors.affiliation: Biotechnology Centre, Silesian University of Technology, 8 Krzywoustego Street, 44-100 Gliwice, Poland.
authors.forename: Tomasz
authors.initials: T
authors.lastname: Magdziarz
authors.affiliation: Computer-Chemie-Centrum, University of Erlangen-Nuernberg, Naegelsbachstrasse 25, 91052 Erlangen, Germany.
authors.forename: Johann
authors.initials: J
authors.lastname: Gasteiger