Small Overview of Molecular Descriptors
The result's identifiers
Result code in 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>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Small Overview of Molecular Descriptors
Original language description
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
Czech name
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Czech description
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Classification
Type
C - Chapter in a specialist book
CEP classification
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OECD FORD branch
10201 - Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8)
Result continuities
Project
<a href="/en/project/LO1220" target="_blank" >LO1220: CZ-OPENSCREEN: National infrastructure for chemical biology</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Book/collection name
Advances in Chemical Biology
ISBN
978-80-88011-03-3
Number of pages of the result
7
Pages from-to
159-165
Number of pages of the book
210
Publisher name
OPTIO CZ
Place of publication
Praha
UT code for WoS chapter
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