◾ Big Data and Drug Discovery

Keyword(s):  
Big Data ◽  
Author(s):  
Manish Kumar Tripathi ◽  
Abhigyan Nath ◽  
Tej P. Singh ◽  
A. S. Ethayathulla ◽  
Punit Kaur

2019 ◽  
Vol 4 (4) ◽  
pp. 206-213 ◽  
Author(s):  
Benquan Liu ◽  
Huiqin He ◽  
Hongyi Luo ◽  
Tingting Zhang ◽  
Jingwei Jiang

Different kinds of biological databases publicly available nowadays provide us a goldmine of multidiscipline big data. The Cancer Genome Atlas is a cancer database including detailed information of many patients with cancer. DrugBank is a database including detailed information of approved, investigational and withdrawn drugs, as well as other nutraceutical and metabolite structures. PubChem is a chemical compound database including all commercially available compounds as well as other synthesisable compounds. Protein Data Bank is a crystal structure database including X-ray, cryo-EM and nuclear magnetic resonance protein three-dimensional structures as well as their ligands. On the other hand, artificial intelligence (AI) is playing an important role in the drug discovery progress. The integration of such big data and AI is making a great difference in the discovery of novel targeted drug. In this review, we focus on the currently available advanced methods for the discovery of highly effective lead compounds with great absorption, distribution, metabolism, excretion and toxicity properties.


2019 ◽  
Vol 14 (11) ◽  
pp. 1089-1095 ◽  
Author(s):  
Paul Workman ◽  
Albert A. Antolin ◽  
Bissan Al-Lazikani

2021 ◽  
pp. 1-12
Author(s):  
Jing Wang ◽  
Jie Wei ◽  
Long Li ◽  
Lijian Zhang

With the rapid development of evidence-based medicine, translational medicine, and pharmacoeconomics in China, as well as the country’s strong commitment to clinical research, the demand for physicians’ research continues to increase. In recent years, real-world studies are attracting more and more attention in the field of health care, as a method of post-marketing re-evaluation of drugs, RWS can better reflect the effects of drugs in real clinical settings. In the past, it was difficult to ensure data quality and efficiency of research implementation because of the large sample size required and the large amount of medical data involved. However, due to the large sample size required and the large amount of medical data involved, it is not only time-consuming and labor-intensive, but also prone to human error, making it difficult to ensure data quality and efficiency of research implementation. This paper analyzes and summarizes the existing application systems of big data analytics platforms, and concludes that big data research analytics platforms using natural language processing, machine learning and other artificial intelligence technologies can help RWS to quickly complete the collection, integration, processing, statistics and analysis of large amounts of medical data, and deeply mine the intrinsic value of the data, real-world research in new drug development, drug discovery, drug discovery, drug discovery, and drug discovery. It has a broad application prospect for multi-level and multi-angle needs such as economics, medical insurance cost control, indications/contraindications evaluation, and clinical guidance.


2018 ◽  
Vol 20 (4) ◽  
Author(s):  
Yankang Jing ◽  
Yuemin Bian ◽  
Ziheng Hu ◽  
Lirong Wang ◽  
Xiang-Qun Xie

2016 ◽  
Vol 69 ◽  
pp. S45 ◽  
Author(s):  
N. Madhukar ◽  
P. Khade ◽  
L. Huang ◽  
K. Gayvert ◽  
G. Paraskevi ◽  
...  

2020 ◽  
Vol 13 (9) ◽  
pp. 253
Author(s):  
Mattia Bernetti ◽  
Martina Bertazzo ◽  
Matteo Masetti

The big data concept is currently revolutionizing several fields of science including drug discovery and development. While opening up new perspectives for better drug design and related strategies, big data analysis strongly challenges our current ability to manage and exploit an extraordinarily large and possibly diverse amount of information. The recent renewal of machine learning (ML)-based algorithms is key in providing the proper framework for addressing this issue. In this respect, the impact on the exploitation of molecular dynamics (MD) simulations, which have recently reached mainstream status in computational drug discovery, can be remarkable. Here, we review the recent progress in the use of ML methods coupled to biomolecular simulations with potentially relevant implications for drug design. Specifically, we show how different ML-based strategies can be applied to the outcome of MD simulations for gaining knowledge and enhancing sampling. Finally, we discuss how intrinsic limitations of MD in accurately modeling biomolecular systems can be alleviated by including information coming from experimental data.


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