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Spectrum of deep learning algorithms in drug discovery
Author(s) -
Piroozmand Firoozeh,
Mohammadipanah Fatemeh,
Sajedi Hedieh
Publication year - 2020
Publication title -
chemical biology and drug design
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.59
H-Index - 77
eISSN - 1747-0285
pISSN - 1747-0277
DOI - 10.1111/cbdd.13674
Subject(s) - drug discovery , workflow , computer science , identification (biology) , machine learning , artificial intelligence , algorithm , automation , deep learning , data science , data mining , bioinformatics , database , engineering , mechanical engineering , botany , biology
Deep learning (DL) algorithms are a subset of machine learning algorithms with the aim of modeling complex mapping between a set of elements and their classes. In parallel to the advance in revealing the molecular bases of diseases, a notable innovation has been undertaken to apply DL in data/libraries management, reaction optimizations, differentiating uncertainties, molecule constructions, creating metrics from qualitative results, and prediction of structures or interactions. From source identification to lead discovery and medicinal chemistry of the drug candidate, drug delivery, and modification, the challenges can be subjected to artificial intelligence algorithms to aid in the generation and interpretation of data. Discovery and design approach, both demand automation, large data management and data fusion by the advance in high‐throughput mode. The application of DL can accelerate the exploration of drug mechanisms, finding novel indications for existing drugs (drug repositioning), drug development, and preclinical and clinical studies. The impact of DL in the workflow of drug discovery, design, and their complementary tools are highlighted in this review. Additionally, the type of DL algorithms used for this purpose, and their pros and cons along with the dominant directions of future research are presented.