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

Jaroslaw Polanski,Roksana Duszkiewicz,Urszula Kucia,Tomasz Magdziarz,Johann Gasteiger,Agata Kurczyk

doi:10.1038/srep28521

Jaroslaw Polanski, Roksana Duszkiewicz + Show 4 more

Open Access

https://doi.org/10.1038/srep28521

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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.

Highlights

The relationship between the structure and a property of a chemical compound is an essential concept in chemistry guiding, for example, drug design
What is the market value of a given molecule? How do economy and chemistry contribute to the price of a chemical compound and how can we measure these different contributions? The relationship between the structure and property is an essential concept in chemistry and this method is an important decision-making guide, for example, in drug design
Probing large molecular populations differs from a classical QSAR approach investigating much smaller data sets in that observables describing individual compounds are often replaced by mean, maximum or minimum values describing larger compound series or classes

Summary

Introduction

The relationship between the structure and a property of a chemical compound is an essential concept in chemistry guiding, for example, drug design. 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. We analyzed the chemical and economic data for a chemical library registering over 2.2 million compounds, providing a wide representation of the chemical space, especially if we remember that the actual availability of a majority of the 100 million compounds registered in CAS is limited These compounds in CAS were synthesized, few properties were registered, but these compounds usually are not on hand any more, unless their synthesis would be repeated. To the best of our knowledge this is the first study between economic and molecular descriptors that has ever been reported

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