QSPR-based calculation model for stability constants of new metal-thiosemicarbazone complexes with hybrid techniques
Year: 2024
Type: article
Abstract: In the present study, we calculated the logb12 stability constant of twenty new ML2 complexes between thiosemicarbazone and metal ions based on the modelling techniques of the quantitative structure and property relationship (QSPR). The QSPR models were developed by combining the genetic algorithm (GA) with multivariate linear regression techniques (QSPRGA-MLR), support vector regression (QSPRGA-SVR), and artificial neural network (QSPRGA-ANN). The descriptive parameters were calculated from semi-empirical quantum computation with the new versions PM7 and PM7/sparkle. The resulting QSPRGA-MLR models had three variables, and the QSPRGA-SVR and QSPRGA-ANN models were developed from the variables of the QSPRGA-MLR model. The results show that the best QSPRGA-SVR model had the following optimal parameters: C = 10.0; g = 0.333; e = 0.10 with 51 support vectors, and a QSPRGA-ANN model with the network architecture I(3)-HL(10)-O(1) was successfully developed. Furthermore, the quality of QSPR models conformed to statistical values according to OECD principles and Tropsha’s criteria.
Authors: Hoang Minh Nguyen, Nguyen Minh Quang
Institution: Industrial University of Ho Chi Minh City
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: diamond
OpenAlex ID: W4408310589