Fundamentals of Mathematical Modeling of Chemicals Through QSPR/QSAR

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11110%2F23%3A10474222" target="_blank" >RIV/00216208:11110/23:10474222 - isvavai.cz</a>

Result on the web

<a href="https://doi.org/10.1007/978-3-031-28401-4_1" target="_blank" >https://doi.org/10.1007/978-3-031-28401-4_1</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/978-3-031-28401-4_1" target="_blank" >10.1007/978-3-031-28401-4_1</a>

Result language

angličtina

Original language name

Fundamentals of Mathematical Modeling of Chemicals Through QSPR/QSAR

Original language description

The evolution of mathematical chemistry in its applications to establish the quantitative structure-property/activity relationships (QSPRs/QSARs) between molecular structure and the physicochemical and biochemical behavior of substances is discussed. The gradual improvement of molecular descriptors and the statistically validated methods developed for the above general task are described. The possible ways of applying and extending OECD principles are demonstrated via computational experiments to build QSPR/QSAR models. The leading role of validation in obtaining applicable models is noted. Stochastic procedures able to improve the reliability of QSPR/QSAR models are demonstrated.

Czech name

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Czech description

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Type

C - Chapter in a specialist book

CEP classification

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OECD FORD branch

10102 - Applied mathematics

Project

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Continuities

V - Vyzkumna aktivita podporovana z jinych verejnych zdroju

Publication year

2023

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Book/collection name

QSPR/QSAR Analysis Using SMILES and Quasi-SMILES

ISBN

978-3-031-28400-7

Number of pages of the result

22

Pages from-to

3-24

Number of pages of the book

467

Publisher name

Springer

Place of publication

Cham

UT code for WoS chapter

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