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

Varování

Publikace nespadá pod Ústav výpočetní techniky, ale pod Fakultu informatiky. Oficiální stránka publikace je na webu muni.cz.

Autoři	RAČEK Tomáš SCHINDLER Ondřej
Rok publikování	2021
Druh	Článek ve sborníku
Konference	MODELLING AND SIMULATION 2021: 35TH ANNUAL EUROPEAN SIMULATION AND MODELLING CONFERENCE 2021 (ESM 2021)
Fakulta / Pracoviště MU	Fakulta informatiky
Citace
Klíčová slova	Symbolic regression; Genetic programming; Domain-specific language; Model design; Partial atomic charges
Popis	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.