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

D 2021

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

RAČEK, Tomáš a Ondřej SCHINDLER

Základní údaje

Originální název

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

Autoři

RAČEK, Tomáš a Ondřej SCHINDLER

Vydání

GHENT, MODELLING AND SIMULATION 2021: 35TH ANNUAL EUROPEAN SIMULATION AND MODELLING CONFERENCE 2021 (ESM 2021), od s. 16-20, 5 s. 2021

Nakladatel

EUROSIS

Další údaje

Jazyk

angličtina

Typ výsledku

Stať ve sborníku

Obor

10201 Computer sciences, information science, bioinformatics

Stát vydavatele

Belgie

Utajení

není předmětem státního či obchodního tajemství

Forma vydání

elektronická verze "online"

Kód RIV

RIV/00216224:14330/21:00131451

Organizační jednotka

Fakulta informatiky

ISBN

978-94-92859-18-1

UT WoS

000848790600003

EID Scopus

2-s2.0-85119624717

Klíčová slova anglicky

Symbolic regression; Genetic programming; Domain-specific language; Model design; Partial atomic charges

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 18. 8. 2023 16:19, RNDr. Pavel Šmerk, Ph.D.

Anotace

V originále

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.

Citovat

RAČEK, Tomáš a Ondřej SCHINDLER. COMPUTER-AIDED MODEL DESIGN OF EMPIRICAL METHODS FOR CALCULATING PARTIAL ATOMIC CHARGES. Online. In 978-9-492-85918-1. MODELLING AND SIMULATION 2021: 35TH ANNUAL EUROPEAN SIMULATION AND MODELLING CONFERENCE 2021 (ESM 2021). GHENT: EUROSIS, 2021, s. 16-20. ISBN 978-94-92859-18-1.

@inproceedings{2302942,
   author = {Raček, Tomáš and Schindler, Ondřej},
   address = {GHENT},
   booktitle = {MODELLING AND SIMULATION 2021: 35TH ANNUAL EUROPEAN SIMULATION AND MODELLING CONFERENCE 2021 (ESM 2021)},
   editor = {978-9-492-85918-1},
   keywords = {Symbolic regression; Genetic programming; Domain-specific language; Model design; Partial atomic charges},
   howpublished = {elektronická verze "online"},
   language = {eng},
   location = {GHENT},
   isbn = {978-94-92859-18-1},
   pages = {16-20},
   publisher = {EUROSIS},
   title = {COMPUTER-AIDED MODEL DESIGN OF EMPIRICAL METHODS FOR CALCULATING PARTIAL ATOMIC CHARGES},
   year = {2021}
}

TY  - CONF
ID  - 2302942
AU  - Raček, Tomáš - Schindler, Ondřej
PY  - 2021
TI  - COMPUTER-AIDED MODEL DESIGN OF EMPIRICAL METHODS FOR CALCULATING PARTIAL ATOMIC CHARGES
PB  - EUROSIS
CY  - GHENT
SN  - 9789492859181
KW  - Symbolic regression
KW  - Genetic programming
KW  - Domain-specific language
KW  - Model design
KW  - Partial atomic charges
N2  - 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.
ER  -

RAČEK, Tomáš a Ondřej SCHINDLER. COMPUTER-AIDED MODEL DESIGN OF EMPIRICAL METHODS FOR CALCULATING PARTIAL ATOMIC CHARGES. Online. In 978-9-492-85918-1. \textit{MODELLING AND SIMULATION 2021: 35TH ANNUAL EUROPEAN SIMULATION AND MODELLING CONFERENCE 2021 (ESM 2021)}. GHENT: EUROSIS, 2021, s.~16-20. ISBN~978-94-92859-18-1.

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