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 and Ondřej SCHINDLER

Basic information

Original name

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

Authors

RAČEK, Tomáš (203 Czech Republic, belonging to the institution) and Ondřej SCHINDLER (203 Czech Republic, belonging to the institution)

Edition

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

Publisher

EUROSIS

Other information

Language

English

Type of outcome

Stať ve sborníku

Field of Study

10201 Computer sciences, information science, bioinformatics

Country of publisher

Belgium

Confidentiality degree

není předmětem státního či obchodního tajemství

Publication form

electronic version available online

RIV identification code

RIV/00216224:14330/21:00131451

Organization unit

Faculty of Informatics

ISBN

978-94-92859-18-1

UT WoS

000848790600003

Keywords in English

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

Abstract

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 and 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, p. 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  - JOUR
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 and 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, p.~16-20. ISBN~978-94-92859-18-1.

Detailed Information on Publication Record