Abstract. Turbo similarity searching uses information about the nearest neighbours in a conventional chemical similarity search to increase the effectiveness of virtual screening, with a data fusion approach being used to combine the nearest-neighbour information. A previous paper suggested that the approach was highly effective in operation; this paper further tests the approach using a range of different databases and of structural representations. Searches were carried out on three different databases of chemical structures, using seven different types of fingerprint, as well as molecular holograms, physicochemical properties, topological indices and reduced graphs. The results show that turbo similarity searching can indeed enhance retrieval but that this is normally achieved only if the similarity search that acts as its starting point has already achieved at least some reasonable level of search effectiveness. In other cases, a modified version of TSS that uses the nearest-neighbour information for approximate machine learning can be used effectively. Whilst useful for qualitative (active/inactive) predictions of biological activity, turbo similarity searching does not appear to exhibit any predictive power when quantitative property data is available.

BackgroundData fusion methods are widely used in virtual screening, and make the implicit assumption that the more often a molecule is retrieved in multiple similarity searches, the more likely it is to be active. This paper tests the correctness of this assumption.ResultsSets of 25 searches using either the same reference structure and 25 different similarity measures (similarity fusion) or 25 different reference structures and the same similarity measure (group fusion) show that large numbers of unique molecules are retrieved by just a single search, but that the numbers of unique molecules decrease very rapidly as more searches are considered. This rapid decrease is accompanied by a rapid increase in the fraction of those retrieved molecules that are active. There is an approximately log-log relationship between the numbers of different molecules retrieved and the number of searches carried out, and a rationale for this power-law behaviour is provided.ConclusionsUsing multiple searches provides a simple way of increasing the precision of a similarity search, and thus provides a justification for the use of data fusion methods in virtual screening.

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Sustainable development plays a vital role in information and communication technology. In times of pandemics such as COVID-19, vulnerable people need help to survive. This help includes the distribution of relief packages and materials by the government with the primary objective of lessening the economic and psychological effects on the citizens affected by disasters such as the COVID-19 pandemic. However, there has not been an efficient way to monitor public funds’ accountability and transparency, especially in developing countries such as Nigeria. The understanding of public emotions by the government on distributed palliatives is important as it would indicate the reach and impact of the distribution exercise. Although several studies on English emotion classification have been conducted, these studies are not portable to a wider inclusive Nigerian case. This is because Informal Nigerian English (Pidgin), which Nigerians widely speak, has quite a different vocabulary from Standard English, thus limiting the applicability of the emotion classification of Standard English machine learning models. An Informal Nigerian English (Pidgin English) emotions dataset is constructed, pre-processed, and annotated. The dataset is then used to classify five emotion classes (anger, sadness, joy, fear, and disgust) on the COVID-19 palliatives and relief aid distribution in Nigeria using standard machine learning (ML) algorithms. Six ML algorithms are used in this study, and a comparative analysis of their performance is conducted. The algorithms are Multinomial Naïve Bayes (MNB), Support Vector Machine (SVM), Random Forest (RF), Logistics Regression (LR), K-Nearest Neighbor (KNN), and Decision Tree (DT). The conducted experiments reveal that Support Vector Machine outperforms the remaining classifiers with the highest accuracy of 88%. The “disgust” emotion class surpassed other emotion classes, i.e., sadness, joy, fear, and anger, with the highest number of counts from the classification conducted on the constructed dataset. Additionally, the conducted correlation analysis shows a significant relationship between the emotion classes of “Joy” and “Fear”, which implies that the public is excited about the palliatives’ distribution but afraid of inequality and transparency in the distribution process due to reasons such as corruption. Conclusively, the results from this experiment clearly show that the public emotions on COVID-19 support and relief aid packages’ distribution in Nigeria were not satisfactory, considering that the negative emotions from the public outnumbered the public happiness.

The exploration of drug-target interactions (DTI) is an essential stage in the drug development pipeline. Thanks to the assistance of computational models, notably in the deep learning approach, scientists have been able to shorten the time spent on this stage. Widely practiced deep learning algorithms such as convolutional neural networks and recurrent neural networks are commonly employed in DTI prediction projects. However, they can hardly utilize the natural graph structure of molecular inputs. For that reason, a graph neural network (GNN) is an applicable choice for learning the chemical and structural characteristics of molecules when it represents molecular compounds as graphs and learns the compound features from those graphs. In an effort to construct an advanced deep learning-based model for DTI prediction, we propose Deep Neural Computation (DeepNC), which is a framework utilizing three GNN algorithms: Generalized Aggregation Networks (GENConv), Graph Convolutional Networks (GCNConv), and Hypergraph Convolution-Hypergraph Attention (HypergraphConv). In short, our framework learns the features of drugs and targets by the layers of GNN and 1-D convolution network, respectively. Then, representations of the drugs and targets are fed into fully-connected layers to predict the binding affinity values. The models of DeepNC were evaluated on two benchmarked datasets (Davis, Kiba) and one independently proposed dataset (Allergy) to confirm that they are suitable for predicting the binding affinity of drugs and targets. Moreover, compared to the results of baseline methods that worked on the same problem, DeepNC proves to improve the performance in terms of mean square error and concordance index.