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Download fileLC–MS/MS Software for Screening Unknown Erectile Dysfunction Drugs and Analogues: Artificial Neural Network Classification, Peak-Count Scoring, Simple Similarity Search, and Hybrid Similarity Search Algorithms
journal contribution
posted on 2019-06-19, 00:00 authored by Inae Jang, Jae-ung Lee, Jung-min Lee, Beom Hee Kim, Bongjin Moon, Jongki Hong, Han Bin OhScreening
and identifying unknown erectile dysfunction (ED) drugs
and analogues, which are often illicitly added to health supplements,
is a challenging analytical task. The analytical technique most commonly
used for this purpose, liquid chromatography–tandem mass spectrometry
(LC–MS/MS), is based on the strategy of searching the LC–MS/MS
spectra of target compounds against database spectra. However, such
a strategy cannot be applied to unknown ED drugs and analogues. To
overcome this dilemma, we have constructed a standalone software named
AI-SIDA (artificial intelligence screener of illicit drugs and analogues).
AI-SIDA consists of three layers: LC-MS/MS viewer, AI classifier, and Identifier. In the second AI classifier layer, an artificial neural network
(ANN) classification model, which was constructed by training 149
LC–MS/MS spectra (including 27 sildenafil-type, 6 vardenafil-type,
11 tadalafil-type ED drugs/analogues and other 105 compounds), is
included to classify the LC–MS/MS spectra of the query compound
into four categories: i.e., sildenafil, vardenafil, and tadalafil
families and non-ED compounds. This ANN model was found to show 100%
classification accuracy for the 187 LC–MS/MS modeling and test
data sets. In the third Identifier layer, three search algorithms
(pick-count scoring, simple similarity search, and hybrid similarity
search) are implemented. In particular, the hybrid similarity search
was found to be very powerful in identifying unknown ED drugs/analogues
with a single modification from the library ED drugs/analogues. Altogether,
the AI-SIDA software provides a very useful and powerful platform
for screening unknown ED drugs and analogues.