Abstract
In this chapter, the methodology of building up quantitative structure-property/activity relationships (QSPRs/QSARs)-by means of the CORAL software is described. The Monte Carlo method is the basis of this approach. Simplified Molecular Input-Line Entry System (SMILES) is used as the representation of the molecular structure. The conversion of SMILES into the molecular graph is available for QSPR/ QSAR analysis using the CORAL software. The model for an endpoint is a mathematical function of the correlation weights for various features of the molecular structure. Hybrid models that are based on features extracted from both SMILES and a graph also can be built up by the CORAL software. The conceptually new ideas collected and revealed through the CORAL software are: (1) any QSPR/QSAR model is a random event; and (2) optimal descriptor can be a translator of eclectic information into an endpoint prediction.
| Original language | English |
|---|---|
| Title of host publication | Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment |
| Publisher | IGI Global |
| Pages | 560-585 |
| Number of pages | 26 |
| ISBN (Print) | 9781466681378, 9781466681361 |
| DOIs | |
| Publication status | Published - Feb 28 2015 |
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ASJC Scopus subject areas
- Engineering(all)
- Chemical Engineering(all)
- Medicine(all)
- Pharmacology, Toxicology and Pharmaceutics(all)
Cite this
QSPR/QSAR analyses by means of the CORAL software : Results, challenges, perspectives. / Toropov, Andrey A.; Toropova, Alla P.; Benfenati, Emilio; Nicolotti, Orazio; Carotti, Angelo; Nesmerak, Karel; Veselinovic, Aleksandar M.; Veselinovic, Jovana B.; Duchowicz, Pablo R.; Bacelo, Daniel E.; Castro, Eduardo A.; Rasulev, Bakhtiyor F.; Leszczynska, Danuta; Leszczynski, Jerzy.
Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment. IGI Global, 2015. p. 560-585.Research output: Chapter in Book/Report/Conference proceeding › Chapter
}
TY - CHAP
T1 - QSPR/QSAR analyses by means of the CORAL software
T2 - Results, challenges, perspectives
AU - Toropov, Andrey A.
AU - Toropova, Alla P.
AU - Benfenati, Emilio
AU - Nicolotti, Orazio
AU - Carotti, Angelo
AU - Nesmerak, Karel
AU - Veselinovic, Aleksandar M.
AU - Veselinovic, Jovana B.
AU - Duchowicz, Pablo R.
AU - Bacelo, Daniel E.
AU - Castro, Eduardo A.
AU - Rasulev, Bakhtiyor F.
AU - Leszczynska, Danuta
AU - Leszczynski, Jerzy
PY - 2015/2/28
Y1 - 2015/2/28
N2 - In this chapter, the methodology of building up quantitative structure-property/activity relationships (QSPRs/QSARs)-by means of the CORAL software is described. The Monte Carlo method is the basis of this approach. Simplified Molecular Input-Line Entry System (SMILES) is used as the representation of the molecular structure. The conversion of SMILES into the molecular graph is available for QSPR/ QSAR analysis using the CORAL software. The model for an endpoint is a mathematical function of the correlation weights for various features of the molecular structure. Hybrid models that are based on features extracted from both SMILES and a graph also can be built up by the CORAL software. The conceptually new ideas collected and revealed through the CORAL software are: (1) any QSPR/QSAR model is a random event; and (2) optimal descriptor can be a translator of eclectic information into an endpoint prediction.
AB - In this chapter, the methodology of building up quantitative structure-property/activity relationships (QSPRs/QSARs)-by means of the CORAL software is described. The Monte Carlo method is the basis of this approach. Simplified Molecular Input-Line Entry System (SMILES) is used as the representation of the molecular structure. The conversion of SMILES into the molecular graph is available for QSPR/ QSAR analysis using the CORAL software. The model for an endpoint is a mathematical function of the correlation weights for various features of the molecular structure. Hybrid models that are based on features extracted from both SMILES and a graph also can be built up by the CORAL software. The conceptually new ideas collected and revealed through the CORAL software are: (1) any QSPR/QSAR model is a random event; and (2) optimal descriptor can be a translator of eclectic information into an endpoint prediction.
UR - http://www.scopus.com/inward/record.url?scp=84945371249&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84945371249&partnerID=8YFLogxK
U2 - 10.4018/978-1-4666-8136-1.ch015
DO - 10.4018/978-1-4666-8136-1.ch015
M3 - Chapter
SN - 9781466681378
SN - 9781466681361
SP - 560
EP - 585
BT - Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment
PB - IGI Global
ER -