Small Overview of Molecular Descriptors

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378050%3A_____%2F19%3A00502892" target="_blank" >RIV/68378050:_____/19:00502892 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Small Overview of Molecular Descriptors

Popis výsledku v původním jazyce

If we want to study molecules by mathematical and statistical methods, it is essential to numerically characterize their structure. For that, molecular descriptors are used. Formally, descriptors are described as follows 1: ´The molecular descriptor is the final result of a logic and mathematical procedure which transforms chemical information encoded within a symbolic representation of a molecule into a useful number or the result of some standardized experiment.´. Simply said, descriptors try to extract and summarize information encoded in the structure of molecules to form which is mathematically graspable, i.e. typically into a number, vector, or matrix. The example of a descriptor is a molecular weight or a number of heavy (non-hydrogen) atoms. Besides using descriptors as an input to downstream methods, they are important in quantifying distance or similarity between molecules 2. For descriptors, generally two principles apply: 1) physico-chemical and biological properties of a molecule are related to its structure and 2) structurally similar molecules will have similar physico-chemical properties.nDescriptors play a fundamental role in chemoinformatics and they are derived using e.g. graph and information theory or by physical, quantum and organic chemistry. There are two main groups of chemoinformatics methods where descriptors are used 3: QSAR (Quantitative Structure-Activity Relationship) and QSPR (Quantitative Structure-Property Relationship). These methods are widely used in many fields, e.g. in medicinal chemistry, computer-aided drug design, toxicology, analytical chemistry or environmental studies.nDescriptors can be divided into the two main groups 1. The first is based on experimental measurements and generally contains the physico-chemical descriptors. The second group contains theoretical descriptors, which are derived from the symbolic representation of a molecule and further divided according to the dimensionality of the representation. Descriptors are, thus, divided into 0D, 1D, 2D, 3D and 4D descriptors and these individual types will be presented in the separate chapters. However, some descriptors belong to more than one class or may not have a clearly defined class, so it is necessary to take this classification rather indicatively. In general, however, the higher dimensional descriptor is, the more expensive it is to be computed, but it usually covers more chemical information..n

Název v anglickém jazyce

Small Overview of Molecular Descriptors

Popis výsledku anglicky

If we want to study molecules by mathematical and statistical methods, it is essential to numerically characterize their structure. For that, molecular descriptors are used. Formally, descriptors are described as follows 1: ´The molecular descriptor is the final result of a logic and mathematical procedure which transforms chemical information encoded within a symbolic representation of a molecule into a useful number or the result of some standardized experiment.´. Simply said, descriptors try to extract and summarize information encoded in the structure of molecules to form which is mathematically graspable, i.e. typically into a number, vector, or matrix. The example of a descriptor is a molecular weight or a number of heavy (non-hydrogen) atoms. Besides using descriptors as an input to downstream methods, they are important in quantifying distance or similarity between molecules 2. For descriptors, generally two principles apply: 1) physico-chemical and biological properties of a molecule are related to its structure and 2) structurally similar molecules will have similar physico-chemical properties.nDescriptors play a fundamental role in chemoinformatics and they are derived using e.g. graph and information theory or by physical, quantum and organic chemistry. There are two main groups of chemoinformatics methods where descriptors are used 3: QSAR (Quantitative Structure-Activity Relationship) and QSPR (Quantitative Structure-Property Relationship). These methods are widely used in many fields, e.g. in medicinal chemistry, computer-aided drug design, toxicology, analytical chemistry or environmental studies.nDescriptors can be divided into the two main groups 1. The first is based on experimental measurements and generally contains the physico-chemical descriptors. The second group contains theoretical descriptors, which are derived from the symbolic representation of a molecule and further divided according to the dimensionality of the representation. Descriptors are, thus, divided into 0D, 1D, 2D, 3D and 4D descriptors and these individual types will be presented in the separate chapters. However, some descriptors belong to more than one class or may not have a clearly defined class, so it is necessary to take this classification rather indicatively. In general, however, the higher dimensional descriptor is, the more expensive it is to be computed, but it usually covers more chemical information..n

Druh

C - Kapitola v odborné knize

CEP obor

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OECD FORD obor

10201 - Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8)

Projekt

<a href="/cs/project/LO1220" target="_blank" >LO1220: CZ-OPENSCREEN: Národní infrastruktura chemické biologie</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2019

Kód důvěrnosti údajů

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

Název knihy nebo sborníku

Advances in Chemical Biology

ISBN

978-80-88011-03-3

Počet stran výsledku

7

Strana od-do

159-165

Počet stran knihy

210

Název nakladatele

OPTIO CZ

Místo vydání

Praha

Kód UT WoS kapitoly

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