Chemometric Evaluation of THz Spectral Similarity for the Selection of Early Drug Candidates

被引：12

作者：

Sterczewski, Lukasz A. ^{[1
,4
]}

Nowak, Kacper ^{[1
]}

Szlachetko, Boguslaw ^{[1
]}

Grzelczak, Michel P. ^{[1
]}

Szczesniak-Siega, Berenika ^{[2
]}

Plinska, Stanislawa ^{[3
]}

Malinka, Wieslaw ^{[2
]}

Plinski, Edward F. ^{[1
]}

机构：

[1] Wroclaw Univ Sci & Technol, Fac Elect, PL-50370 Wroclaw, Poland

[2] Wroclaw Med Univ, Dept Chem Drugs, PL-50556 Wroclaw, Poland

[3] Wroclaw Med Univ, Dept Inorgan Chem, PL-50556 Wroclaw, Poland

[4] Princeton Univ, Dept Elect Engn, Princeton, NJ 08544 USA

来源：

SCIENTIFIC REPORTS | 2017年 / 7卷

关键词：

TERAHERTZ SPECTROSCOPY; GLUCOSE;

D O I：

10.1038/s41598-017-14819-6

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

In this paper we discuss the link between the domain of physical parameters - molecular descriptors of a drug, and terahertz (THz) spectra. We measured the derivatives of the well-known anti-inflammatory drug Piroxicam using THz spectroscopy and employed Principal Component Analysis to build similarity maps in the molecular descriptor and spectral domains. We observed, that the spatial neighborhood on the molecular descriptors map is highly correlated with the spectral neighbourhood within a group of structurally-similar molecules. We built a Partial Least Squares (PLS) predictive model to quantify the relationship between the spectra and the melting point, which can guide the selection of early drug candidates.

引用

页数：9

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