Applications of Machine Learning in Drug Discovery

The scientists, and the researchers around the globe generate tremendous amount of information everyday; for instance, so far more than 74 million molecules are registered in Chemical Abstract Services. According to a recent study, at present we have around 1060 molecules, which are classified as new drug-like molecules. The library of such molecules is now considered as ‘dark chemical space’ or ‘dark chemistry.’ Now, in order to explore such hidden molecules scientifically, a good number of live and updated databases (protein, cell, tissues, structure, drugs, etc.) are available today. The synchronization of the three different sciences: ‘genomics’, proteomics and ‘in-silico simulation’ will revolutionize the process of drug discovery. The screening of a sizable number of drugs like molecules is a challenge and it must be treated in an efficient manner. Virtual screening (VS) is an important computational tool in the drug discovery process; however, experimental verification of the drugs also equally important for the drug development process. The quantitative structure-activity relationship (QSAR) analysis is one of the machine learning technique, which is extensively used in VS techniques. QSAR is well-known for its high and fast throughput screening with a satisfactory hit rate. The QSAR model building involves (i) chemo-genomics data collection from a database or literature (ii) Calculation of right descriptors from molecular representation (iii) establishing a relationship (model) between biological activity and the selected descriptors (iv) application of QSAR model to predict the biological property for the molecules. All the hits obtained by the VS technique needs to be experimentally verified. The present mini-review highlights: the web-based machine learning tools, the role of QSAR in VS techniques, successful applications of QSAR based VS leading to the drug discovery and advantages and challenges of QSAR.

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Recent Progress in Machine Learning-based Prediction of Peptide Activity for Drug Discovery

Current Topics in Medicinal Chemistry ◽

10.2174/1568026619666190122151634 ◽

2019 ◽

Vol 19 (1) ◽

pp. 4-16 ◽

Cited By ~ 6

Author(s):

Qihui Wu ◽

Hanzhong Ke ◽

Dongli Li ◽

Qi Wang ◽

Jiansong Fang ◽

...

Keyword(s):

Machine Learning ◽

Drug Discovery ◽

Large Scale ◽

Recent Progress ◽

High Specificity ◽

Learning Approaches ◽

Anticancer Peptides ◽

The Past ◽

Traditional Approaches ◽

Large Scale Screening

Over the past decades, peptide as a therapeutic candidate has received increasing attention in drug discovery, especially for antimicrobial peptides (AMPs), anticancer peptides (ACPs) and antiinflammatory peptides (AIPs). It is considered that the peptides can regulate various complex diseases which are previously untouchable. In recent years, the critical problem of antimicrobial resistance drives the pharmaceutical industry to look for new therapeutic agents. Compared to organic small drugs, peptide- based therapy exhibits high specificity and minimal toxicity. Thus, peptides are widely recruited in the design and discovery of new potent drugs. Currently, large-scale screening of peptide activity with traditional approaches is costly, time-consuming and labor-intensive. Hence, in silico methods, mainly machine learning approaches, for their accuracy and effectiveness, have been introduced to predict the peptide activity. In this review, we document the recent progress in machine learning-based prediction of peptides which will be of great benefit to the discovery of potential active AMPs, ACPs and AIPs.

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Exploring the Applications of Machine Learning in Healthcare

International Journal of Sensors Wireless Communications and Control ◽

10.2174/2210327910666191220103417 ◽

2020 ◽

Vol 10 (4) ◽

pp. 458-472

Author(s):

Tausifa Jan Saleem ◽

Mohammad Ahsan Chishti

Keyword(s):

Machine Learning ◽

Disease Risk ◽

Disease Diagnosis ◽

Machine Intelligence ◽

Healthcare Applications ◽

Comprehensive Overview ◽

Machine Learning Applications ◽

Remote Healthcare ◽

Healthcare Monitoring ◽

Applications Of Machine Learning

The rapid progress in domains like machine learning, and big data has created plenty of opportunities in data-driven applications particularly healthcare. Incorporating machine intelligence in healthcare can result in breakthroughs like precise disease diagnosis, novel methods of treatment, remote healthcare monitoring, drug discovery, and curtailment in healthcare costs. The implementation of machine intelligence algorithms on the massive healthcare datasets is computationally expensive. However, consequential progress in computational power during recent years has facilitated the deployment of machine intelligence algorithms in healthcare applications. Motivated to explore these applications, this paper presents a review of research works dedicated to the implementation of machine learning on healthcare datasets. The studies that were conducted have been categorized into following groups (a) disease diagnosis and detection, (b) disease risk prediction, (c) health monitoring, (d) healthcare related discoveries, and (e) epidemic outbreak prediction. The objective of the research is to help the researchers in this field to get a comprehensive overview of the machine learning applications in healthcare. Apart from revealing the potential of machine learning in healthcare, this paper will serve as a motivation to foster advanced research in the domain of machine intelligence-driven healthcare.

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