Pharmacologically active molecules can provide remedies for a range of different illnesses and infections. Therefore, the search for such bioactive molecules has been an enduring mission. As such, there is a need to employ a more suitable, reliable, and robust classification method for enhancing the prediction of the existence of new bioactive molecules. In this paper, we adopt a recently developed combination of different boosting methods (Adaboost) for the prediction of new bioactive molecules. We conducted the research experiments utilizing the widely used MDL Drug Data Report (MDDR) database. The proposed boosting method generated better results than other machine learning methods. This finding suggests that the method is suitable for inclusion among the in silico tools for use in cheminformatics, computational chemistry and molecular biology.

With the advances of liquid biopsy technology, there is increasing evidence that body fluid such as blood, urine, and saliva could harbor the potential biomarkers associated with tumor origin. Traditional correlation analysis methods are no longer sufficient to capture the high-resolution complex relationships between biomarkers and cancer subtype heterogeneity. To address the challenge, researchers proposed machine learning techniques with liquid biopsy data to explore the essence of tumor origin together. In this survey, we review the machine learning protocols and provide corresponding code demos for the approaches mentioned. We discuss algorithmic principles and frameworks extensively developed to reveal cancer mechanisms and consider the future prospects in biomarker exploration and cancer diagnostics.

A system of power generation whereby the generating equipment is located close to the point of usage, thereby reducing losses and operation cost is called distributed generation (DG). However, it is imperative that DGs are sited such that the quality of power delivered is optimized and the total real power loss within the system minimized. This paper proposes an approach for optimum sizing and siting of DGs sizing in a power distribution system using Ant Colony Optimization (ACO) algorithm. To validate the algorithm the IEEE 30 bus standard test system was employed. A 92% decrease in real power loss within the system relative to the value before the connection of DGs was observed, while the minimum bus voltage increased from 0.656 per unit to 0.965 per unit. The results obtained from ACO are further verified by creating an ETAP model of the IEEE 30 bus system and simulating the impact of DG on the system. A significant reduction in total real power losses within the system and improvement in voltage profile was observed when the DGs are placed at the ACO derived sites relative to at other locations. Therefore, Ant Colony Algorithm can be used in deriving the optimum sites and sizes of DGs in a power distribution system.

Bioactive molecular compounds are essential for drug discovery. The biological activity of these compounds needs to be predicted as this is used to determine the drug-target ability. As ineffective drugs are discarded after production, leading to resource and time wastage, it is important to predict bioactive molecules with models having high predictive performance. This study utilizes the stacked ensemble which uses the prediction of multiple base classifiers as features, used to train a meta classifier which makes the final prediction. Using three datasets DS1, DS2, and DS3 gotten from MDL Drug Data Report (MDDR) database, the performance of stacked ensemble was compared to three other ensembles: adaboost, bagging, and vote ensemble, based on different evaluation criteria and also a statistical method, Kendall's W test. The accuracy of Stacked ensemble ranged from 96.7002%, 98.2260% and 94.9007% for the three datasets respectively, although Vote had the best accuracy using dataset DS2 which consist of structurally homogeneous bioactive molecules. Also, using Kendall's W test to rank the ensembles, Stacked ensemble was ranked best with datasets DS1 and DS3, with both having a mean average of 4.00 and an overall level of agreement, W, of 0.986 and 1.000 respectively. Using dataset DS2, it was ranked after Vote and Adaboost with mean average of 2.33 and an overall level of agreement, W of 0.857. Stacked ensemble is recommended for the prediction of heterogeneous bioactive molecules during drug discovery and can also be implemented in other research areas.INDEX TERMS Bioactive molecule prediction, chemoinformatics, drug discovery, ensemble, stacked ensemble.

Purpose This paper aims to present the result of a scientometric analysis conducted using studies on high-performance computing in computational modelling. This was done with a view to showcasing the need for high-performance computers (HPC) within the architecture, engineering and construction (AEC) industry in developing countries, particularly in Africa, where the use of HPC in developing computational models (CMs) for effective problem solving is still low. Design/methodology/approach An interpretivism philosophical stance was adopted for the study which informed a scientometric review of existing studies gathered from the Scopus database. Keywords such as high-performance computing, and computational modelling were used to extract papers from the database. Visualisation of Similarities viewer (VOSviewer) was used to prepare co-occurrence maps based on the bibliographic data gathered. Findings Findings revealed the scarcity of research emanating from Africa in this area of study. Furthermore, past studies had placed focus on high-performance computing in the development of computational modelling and theory, parallel computing and improved visualisation, large-scale application software, computer simulations and computational mathematical modelling. Future studies can also explore areas such as cloud computing, optimisation, high-level programming language, natural science computing, computer graphics equipment and Graphics Processing Units as they relate to the AEC industry. Research limitations/implications The study assessed a single database for the search of related studies. Originality/value The findings of this study serve as an excellent theoretical background for AEC researchers seeking to explore the use of HPC for CMs development in the quest for solving complex problems in the industry.