Artificial intelligence (AI), and, in particular, deep learning as a subcategory of AI, provides opportunities for the discovery and development of innovative drugs. Various machine learning approaches have recently (re)emerged, some of which may be considered instances of domain-specific AI which have been successfully employed for drug discovery and design. This review provides a comprehensive portrayal of these machine learning techniques and of their applications in medicinal chemistry. After introducing the basic principles, alongside some application notes, of the various machine learning algorithms, the current state-of-the art of AI-assisted pharmaceutical discovery is discussed, including applications in structure- and ligand-based virtual screening, de novo drug design, physicochemical and pharmacokinetic property prediction, drug repurposing, and related aspects. Finally, several challenges and limitations of the current methods are summarized, with a view to potential future directions for AI-assisted drug discovery and design.

Concepts of Artificial Intelligence for Computer-Assisted Drug Discovery

Drug designing and development is an important area of research for pharmaceutical companies and chemical scientists. However, low efficacy, off-target delivery, time consumption, and high cost impose a hurdle and challenges that impact drug design and discovery. Further, complex and big data from genomics, proteomics, microarray data, and clinical trials also impose an obstacle in the drug discovery pipeline. Artificial intelligence and machine learning technology play a crucial role in drug discovery and development. In other words, artificial neural networks and deep learning algorithms have modernized the area. Machine learning and deep learning algorithms have been implemented in several drug discovery processes such as peptide synthesis, structure-based virtual screening, ligand-based virtual screening, toxicity prediction, drug monitoring and release, pharmacophore modeling, quantitative structure-activity relationship, drug repositioning, polypharmacology, and physiochemical activity. Evidence from the past strengthens the implementation of artificial intelligence and deep learning in this field. Moreover, novel data mining, curation, and management techniques provided critical support to recently developed modeling algorithms. In summary, artificial intelligence and deep learning advancements provide an excellent opportunity for rational drug design and discovery process, which will eventually impact mankind. The primary concern associated with drug design and development is time consumption and production cost. Further, inefficiency, inaccurate target delivery, and inappropriate dosage are other hurdles that inhibit the process of drug delivery and development. With advancements in technology, computer-aided drug design integrating artificial intelligence algorithms can eliminate the challenges and hurdles of traditional drug design and development. Artificial intelligence is referred to as superset comprising machine learning, whereas machine learning comprises supervised learning, unsupervised learning, and reinforcement learning. Further, deep learning, a subset of machine learning, has been extensively implemented in drug design and development. The artificial neural network, deep neural network, support vector machines, classification and regression, generative adversarial networks, symbolic learning, and meta-learning are examples of the algorithms applied to the drug design and discovery process. Artificial intelligence has been applied to different areas of drug design and development process, such as from peptide synthesis to molecule design, virtual screening to molecular docking, quantitative structure-activity relationship to drug repositioning, protein misfolding to protein-protein interactions, and molecular pathway identification to polypharmacology. Artificial intelligence principles have been applied to the classification of active and inactive, monitoring drug release, pre-clinical and clinical development, primary and secondary drug screening, biomarker development, pharmaceutical manufacturing, bioactivity identification and physiochemical properties, prediction of toxicity, and identification of mode of action.

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Artificial intelligence to deep learning: machine intelligence approach for drug discovery.

Explainable decision forest: Transforming a decision forest into an interpretable tree

Hyperspectral imaging for classification of healthy and gray mold diseased tomato leaves with different infection severities

Heart disease is one of the most common diseases in middle-aged citizens. Among the vast number of heart diseases, coronary artery disease (CAD) is considered as a common cardiovascular disease with a high death rate. The most popular tool for diagnosing CAD is the use of medical imaging, e.g., angiography. However, angiography is known for being costly and also associated with a number of side effects. Hence, the purpose of this study is to increase the accuracy of coronary heart disease diagnosis through selecting significant predictive features in order of their ranking. In this study, we propose an integrated method using machine learning. The machine learning methods of random trees (RTs), decision tree of C5.0, support vector machine (SVM), and decision tree of Chi-squared automatic interaction detection (CHAID) are used in this study. The proposed method shows promising results and the study confirms that the RTs model outperforms other models.

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Coronary artery disease diagnosis; ranking the significant features using a random trees model

Data mining is a knowledge discovery process that analyzes data and generate useful pattern from it. Classification is the technique that uses pre-classified examples to classify the required results. Decision tree is used to model classification process. Using feature values of instances, Decision trees classify those instances. Each node in a decision tree represents a feature in an instance to be classified. In this research work ID3, C4.5 and C5.0 Compare with each other. Among all these classifiers C5.0 gives more accurate and efficient result. This research work used C5.0 as the base classifier so proposed system will classify the result set with high accuracy and low memory usage. The classification process generates fewer rules compare to other techniques so the proposed system has low memory usage. Error rate is low so accuracy in result set is high and pruned tree is generated so the system generates fast results as compare with other technique. In this research work proposed system use C5.0 classifier that Performs feature selection and reduced error pruning techniques which are described in this paper. Feature selection technique assumes that the data contains many redundant features. so remove that features which provides no useful information in any context. Select relevant features which are useful in model construction. Crossvalidation method gives more reliable estimate of predictive. Over fitting problem of the decision tree is solved by using reduced error pruning technique. With the proposed system achieve 1 to 3% of accuracy, reduced error rate and decision tree is construed within less time.

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Jayati Pandya

Papers

C5.0 Algorithm to Improved Decision Tree with Feature Selection and Reduced Error Pruning