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

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.

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

• Original language: English
• Type of outcome: Proceedings paper
• Field of Study: 10201 Computer sciences, information science, bioinformatics
• Country of publisher: Belgium
• Confidentiality degree: is not subject to a state or trade secret
• 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
• Tags: International impact, Reviewed

Abstract

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.