QSPR/QSAR analyses by means of the CORAL software: Results, challenges, perspectives

Andrey A. Toropov; Alla P. Toropova; Emilio Benfenati; Orazio Nicolotti; Angelo Carotti; Karel Nesmerak; Aleksandar M. Veselinovic; Jovana B. Veselinovic; Pablo R. Duchowicz; Daniel E. Bacelo; Eduardo A. Castro; Bakhtiyor F. Rasulev; Danuta Leszczynska; Jerzy Leszczynski

doi:10.4018/978-1-4666-8136-1.ch015

QSPR/QSAR analyses by means of the CORAL software: Results, challenges, perspectives

Andrey A. Toropov, Alla P. Toropova, Emilio Benfenati, Orazio Nicolotti, Angelo Carotti, Karel Nesmerak, Aleksandar M. Veselinovic, Jovana B. Veselinovic, Pablo R. Duchowicz, Daniel E. Bacelo, Eduardo A. Castro, Bakhtiyor F. Rasulev, Danuta Leszczynska, Jerzy Leszczynski

Istituto di Ricerche Farmacologiche "Mario Negri"

Research output: Chapter in Book/Report/Conference proceeding › Chapter

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	https://doi.org/10.4018/978-1-4666-8136-1.ch015
Publication status	Published - Feb 28 2015

ASJC Scopus subject areas

Engineering(all)
Chemical Engineering(all)
Medicine(all)
Pharmacology, Toxicology and Pharmaceutics(all)

Access to Document

10.4018/978-1-4666-8136-1.ch015

Cite this

Toropov, A. A., Toropova, A. P., Benfenati, E., Nicolotti, O., Carotti, A., Nesmerak, K., Veselinovic, A. M., Veselinovic, J. B., Duchowicz, P. R., Bacelo, D. E., Castro, E. A., Rasulev, B. F., Leszczynska, D., & Leszczynski, J. (2015). QSPR/QSAR analyses by means of the CORAL software: Results, challenges, perspectives. In Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment (pp. 560-585). IGI Global. https://doi.org/10.4018/978-1-4666-8136-1.ch015

Toropov, AA, Toropova, AP, Benfenati, E, Nicolotti, O, Carotti, A, Nesmerak, K, Veselinovic, AM, Veselinovic, JB, Duchowicz, PR, Bacelo, DE, Castro, EA, Rasulev, BF, Leszczynska, D & Leszczynski, J 2015, QSPR/QSAR analyses by means of the CORAL software: Results, challenges, perspectives. in Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment. IGI Global, pp. 560-585. https://doi.org/10.4018/978-1-4666-8136-1.ch015

@inbook{7efe8971dc0e473e874da7b291289f9d,

title = "QSPR/QSAR analyses by means of the CORAL software: Results, challenges, perspectives",

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.",

author = "Toropov, {Andrey A.} and Toropova, {Alla P.} and Emilio Benfenati and Orazio Nicolotti and Angelo Carotti and Karel Nesmerak and Veselinovic, {Aleksandar M.} and Veselinovic, {Jovana B.} and Duchowicz, {Pablo R.} and Bacelo, {Daniel E.} and Castro, {Eduardo A.} and Rasulev, {Bakhtiyor F.} and Danuta Leszczynska and Jerzy Leszczynski",

year = "2015",

month = feb,

day = "28",

doi = "10.4018/978-1-4666-8136-1.ch015",

language = "English",

isbn = "9781466681378",

pages = "560--585",

booktitle = "Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment",

publisher = "IGI Global",

}

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

AN - SCOPUS:84945371249

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 -

QSPR/QSAR analyses by means of the CORAL software: Results, challenges, perspectives

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this