COMPUTER-AIDED MODEL DESIGN OF EMPIRICAL METHODS FOR CALCULATING PARTIAL ATOMIC CHARGES

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14330%2F21%3A00131451" target="_blank" >RIV/00216224:14330/21:00131451 - 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

COMPUTER-AIDED MODEL DESIGN OF EMPIRICAL METHODS FOR CALCULATING PARTIAL ATOMIC CHARGES

Popis výsledku v původním jazyce

Symbolic regression combined with genetic programming proved a successful approach for the algorithmic search of physical and physicochemical laws. Our work uses this approach to find the formulas of empirical methods for calculating partial atomic charges. Partial atomic charges find many applications in bioinformatics, chemoinformatics, and computational chemistry. However, the charges are only a theoretical concept, and it is very challenging to discover a proper formula for their computation. Therefore, many charge calculation methods have been developed in the last several decades, and even now, their development is a subject of intensive research; symbolic regression and genetic programming might provide a very interesting alternative to time-consuming manual development of charge calculation formulas.

Název v anglickém jazyce

COMPUTER-AIDED MODEL DESIGN OF EMPIRICAL METHODS FOR CALCULATING PARTIAL ATOMIC CHARGES

Popis výsledku anglicky

Symbolic regression combined with genetic programming proved a successful approach for the algorithmic search of physical and physicochemical laws. Our work uses this approach to find the formulas of empirical methods for calculating partial atomic charges. Partial atomic charges find many applications in bioinformatics, chemoinformatics, and computational chemistry. However, the charges are only a theoretical concept, and it is very challenging to discover a proper formula for their computation. Therefore, many charge calculation methods have been developed in the last several decades, and even now, their development is a subject of intensive research; symbolic regression and genetic programming might provide a very interesting alternative to time-consuming manual development of charge calculation formulas.

Druh

D - Stať ve sborníku

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

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Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2021

Kód důvěrnosti údajů

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

Název statě ve sborníku

MODELLING AND SIMULATION 2021: 35TH ANNUAL EUROPEAN SIMULATION AND MODELLING CONFERENCE 2021 (ESM 2021)

ISBN

9789492859181

ISSN

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e-ISSN

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Počet stran výsledku

5

Strana od-do

16-20

Název nakladatele

EUROSIS

Místo vydání

GHENT

Místo konání akce

Rome, Italy

Datum konání akce

1. 1. 2021

Typ akce podle státní příslušnosti

WRD - Celosvětová akce

Kód UT WoS článku

000848790600003