Publication details
COMPUTER-AIDED MODEL DESIGN OF EMPIRICAL METHODS FOR CALCULATING PARTIAL ATOMIC CHARGES
| Authors | |
|---|---|
| Year of publication | 2021 |
| Type | Article in Proceedings |
| Conference | MODELLING AND SIMULATION 2021: 35TH ANNUAL EUROPEAN SIMULATION AND MODELLING CONFERENCE 2021 (ESM 2021) |
| MU Faculty or unit | |
| Citation | |
| Keywords | Symbolic regression; Genetic programming; Domain-specific language; Model design; Partial atomic charges |
| Description | 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. |