ArticleScientific reports2017
Chemometric Evaluation of THz Spectral Similarity for the Selection of Early Drug Candidates.
Article in Scientific reports, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
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Who cites it
4 citing papers in PubMed, 10 citations in OpenAlex.
- A Review of The Application of Spectroscopy to Flavonoids from Medicine and Food Homology Materials.Molecules (Basel, Switzerland) · 2022Review
- Analysis of Flavonoid Compounds by Terahertz Spectroscopy Combined with Chemometrics.ACS omega · 2020Article
- Recognition of Pharmacological Bi-Heterocyclic Compounds by Using Terahertz Time Domain Spectroscopy and Chemometrics.Sensors (Basel, Switzerland) · 2019Article
- Insights into the water status in hydrous minerals using terahertz time-domain spectroscopy.Scientific reports · 2019Article
Corrections and comments
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Authors and funding
8 authors at 2 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
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.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.