QSAR modelling of enzyme inhibition toxicity of ionic liquid based on chaotic spotted hyena optimization algorithm.

Ionic liquids (ILs) have attracted considerable interest due to their unique properties and prospective uses in various industries. However, their potential toxicity, particularly regarding enzyme inhibition, has become a growing concern. In this study, a QSAR model was proposed to predict the enzyme inhibition toxicity of ILs.

Quantitative structure-property relationship modelling for predicting retention indices of essential oils based on an improved horse herd optimization algorithm.

The horse herd optimization algorithm (HOA), one of the more contemporary metaheuristic algorithms, has demonstrated superior performance in a number of challenging optimization tasks. In the present work, the descriptor selection issue is resolved by classifying different essential oil retention indices using the binary form, BHOA. Based on internal and external prediction criteria, Z-shape transfer functions (ZTF) were tested to verify their efficiency in improving BHOA performance in QSPR modelling for predicting retention indices of essential oils.

QSAR classification model for diverse series of antifungal agents based on binary coyote optimization algorithm.

One of the recently developed metaheuristic algorithms, the coyote optimization algorithm (COA), has shown to perform better in a number of difficult optimization tasks. The binary form, BCOA, is used in this study as a solution to the descriptor selection issue in classifying diverse antifungal series. Z-shape transfer functions (ZTF) are evaluated to verify their efficiency in improving BCOA performance in QSAR classification based on classification accuracy (CA), the geometric mean of sensitivity and specificity (G-mean), and the area under the curve (AUC).

Enhanced feature selection technique using slime mould algorithm: a case study on chemical data.

Feature selection techniques are considered one of the most important preprocessing steps, which has the most significant influence on the performance of data analysis and decision making. These FS techniques aim to achieve several objectives (such as reducing classification error and minimizing the number of features) at the same time to increase the classification rate. FS based on Metaheuristic (MH) is considered one of the most promising techniques to improve the classification process.

An improved opposition-based crow search algorithm for biodegradable material classification.

The development of a reliable quantitative structure-activity relationship (QSAR) classification model with a small number of molecular descriptors is a crucial step in chemometrics. In this study, an improvement of crow search algorithm (CSA) is proposed by adapting the opposite-based learning (OBL) approach, which is named as OBL-CSA, to improve the exploration and exploitation capability of the CSA in quantitative structure-biodegradation relationship (QSBR) modelling of classifying the biodegradable materials. The results reveal that the performance of OBL-CSA not only manifest in improving the classification performance, but also in reduced computational time required to complete the process when compared to the standard CSA and other four optimization algorithms tested, which are the particle swarm algorithm (PSO), black hole algorithm (BHA), grey wolf algorithm (GWA), and whale optimization algorithm (WOA).