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Molecular Descriptors in QSPR/QSAR Modeling

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QSPR/QSAR Analysis Using SMILES and Quasi-SMILES

Part of the book series: Challenges and Advances in Computational Chemistry and Physics ((COCH,volume 33))

Abstract

Molecular descriptors are mathematical representation of a molecule obtained by a well-specified algorithm applied to a defined molecular representation or a well-specified experimental procedure. The molecular descriptors as the core feature-independent parameters used to predict biological activity or molecular property of compounds in the quantitative structure property/activity relationship (QSPR/QSAR) models. Over the years, more than 5000 molecular descriptors have been introduced and calculated using different software. In this chapter, the main classes of theoretical molecular descriptors including 0D, 1D, 2D, 3D, and 4D-descriptors are described. The most significant progress over the last few years in chemometrics, cheminformatics, and bioinformatics has led to new strategies for finding new molecular descriptors. The different approaches for deriving molecular descriptors here reviewed, and some of the new important molecular descriptors and their applications are presented.

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Abbreviations

MoRSE:

3D-Molecular Representation of Structures Based on Electron Diffraction

ACE:

Angiotensin-Converting Enzymes

AFM:

Atomic Force Microscopy

AZI:

Augmented Zagreb Index

BET:

Brunauer, Emmett, and Teller

CORAL:

CORrelation And Logic

DHFR:

Dihydrofolate Reductase

DLS:

Dynamic Light Scattering

EM:

Electronic Microscopy

EDX:

Energy Dispersive X-ray Spectrometry

ESEM:

Environmental Scanning Electron Microscopy

FFF:

Field Flow Filtration

FMO:

Frontier Molecular Orbital Theory

HOMO:

Highest Occupied Molecular Orbital

WW:

Hyper-Wiener Index

ICPOES:

Inductively Coupled Plasma Emission Spectroscopy

ICP-MS:

Inductively Coupled Plasma Mass Spectrometry

LC:

Liquid Chromatography

LUMO:

Lowest Unoccupied Molecular Orbital

MW:

Molecular Weight

MVC:

Multivariate Characterization

PCA:

Principal Component Analyses

PPs:

Principal Properties

QSAR:

Quantitative Structure–Activity Relationship

QSPR:

Quantitative Structure–Property Relationship

SMILES:

Simplified Molecular Input Line Entry System

TMACC:

Topological Maximum Cross Correlation

TEM:

Transmission Electron Microscopy

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Authors and Affiliations

  1. Department of Chemistry, Faculty of Pharmaceutical Chemistry, Tehran Medical Sciences, Islamic Azad University, Tehran, Iran

    Shahin Ahmadi, Sepideh Ketabi & Marjan Jebeli Javan

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  1. Shahin Ahmadi
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  2. Sepideh Ketabi
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  3. Marjan Jebeli Javan
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Correspondence to Shahin Ahmadi .

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  1. Department of Environmental Health Science, Institute of Pharmacological Research Mario Negri IRCCS, Milan, Italy

    Alla P. Toropova

  2. Department of Environmental Health Science, Institute of Pharmacological Research Mario Negri IRCCS, Milan, Italy

    Andrey A. Toropov

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Ahmadi, S., Ketabi, S., Jebeli Javan, M. (2023). Molecular Descriptors in QSPR/QSAR Modeling. In: Toropova, A.P., Toropov, A.A. (eds) QSPR/QSAR Analysis Using SMILES and Quasi-SMILES. Challenges and Advances in Computational Chemistry and Physics, vol 33. Springer, Cham. https://doi.org/10.1007/978-3-031-28401-4_2

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