All

What are you looking for?

All
Projects
Results
Organizations

Quick search

  • Projects supported by TA ČR
  • Excellent projects
  • Projects with the highest public support
  • Current projects

Smart search

  • That is how I find a specific +word
  • That is how I leave the -word out of the results
  • “That is how I can find the whole phrase”

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

  • DOI - Digital Object Identifier

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

  • Czech description

Classification

  • Type

    C - Chapter in a specialist book

  • CEP classification

  • 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