Chemometric Evaluation of THz Spectral Similarity for the Selection of Early Drug Candidates.
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ABSTRACT:
SUBMITTER: Sterczewski LA
PROVIDER: S-EPMC5674078 | biostudies-literature | 2017 Nov
REPOSITORIES: biostudies-literature
Publications
Chemometric Evaluation of THz Spectral Similarity for the Selection of Early Drug Candidates.
Sterczewski Lukasz A LA Nowak Kacper K Szlachetko Boguslaw B Grzelczak Michal P MP Szczesniak-Siega Berenika B Plinska Stanislawa S Malinka Wieslaw W Plinski Edward F EF
Scientific reports 20171106 1
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 gro ...[more]
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