Artifical intelligence: a virtual chemist for natural product drug discovery

被引:3
作者
Arora, Shefali [1 ]
Chettri, Sukanya [1 ]
Percha, Versha [2 ]
Kumar, Deepak [2 ]
Latwal, Mamta [1 ]
机构
[1] Univ Petr & Energy Studies, Dept Chem, Dehra Dun, Uttarakhand, India
[2] Dolphin PG Inst Biomed & Nat Sci, Dept Pharmaceut Chem, Dehra Dun, Uttarakhand, India
关键词
Data mining; bioactivity data; molecular interaction attribute; encoding natural product; LEAD-LIKE MOLECULES; ANTITUMOR; LANGUAGE; MARINE;
D O I
10.1080/07391102.2023.2216295
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
摘要
Nature is full of a bundle of medicinal substances and its product perceived as a prerogative structure to collaborate with protein drug targets. The natural product's (NPs) structure heterogeneity and eccentric characteristics inspired scientists to work on natural product-inspired medicine. To gear NP drug-finding artificial intelligence (AI) to confront and excavate unexplored opportunities. Natural product-inspired drug discoveries based on AI to act as an innovative tool for molecular design and lead discovery. Various models of machine learning produce quickly synthesizable mimetics of the natural products templates. The invention of novel natural products mimetics by computer-assisted technology provides a feasible strategy to get the natural product with defined bio-activities. AI's hit rate makes its high importance by improving trail patterns such as dose selection, trail life span, efficacy parameters, and biomarkers. Along these lines, AI methods can be a successful tool in a targeted way to formulate advanced medicinal applications for natural products. 'Prediction of future of natural product based drug discovery is not magic, actually its artificial intelligence'Communicated by Ramaswamy H. Sarma
引用
收藏
页码:3826 / 3835
页数:10
相关论文
共 73 条
[1]  
Ahrens E. K. F., 1988, CHEM STRUCTURES, P97
[2]   An overview of MetaMap: historical perspective and recent advances [J].
Aronson, Alan R. ;
Lang, Francois-Michel .
JOURNAL OF THE AMERICAN MEDICAL INFORMATICS ASSOCIATION, 2010, 17 (03) :229-236
[3]   Nature is the best source of anti-inflammatory drugs: indexing natural products for their anti-inflammatory bioactivity [J].
Aswad, Miran ;
Rayan, Mahmoud ;
Abu-Lafi, Saleh ;
Falah, Mizied ;
Raiyn, Jamal ;
Abdallah, Ziyad ;
Rayan, Anwar .
INFLAMMATION RESEARCH, 2018, 67 (01) :67-75
[4]   Text mining for modeling of protein complexes enhanced by machine learning [J].
Badal, Varsha D. ;
Kundrotas, Petras J. ;
Vakser, Ilya A. .
BIOINFORMATICS, 2021, 37 (04) :497-505
[5]   Text Mining for Protein Docking [J].
Badal, Varsha D. ;
Kundrotas, Petras J. ;
Vakser, Ilya A. .
PLOS COMPUTATIONAL BIOLOGY, 2015, 11 (12)
[6]   Artificial intelligence in chemistry and drug design [J].
Brown, Nathan ;
Ertl, Peter ;
Lewis, Richard ;
Luksch, Torsten ;
Reker, Daniel ;
Schneider, Nadine .
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2020, 34 (07) :709-715
[7]   One molecular fingerprint to rule them all: drugs, biomolecules, and the metabolome [J].
Capecchi, Alice ;
Probst, Daniel ;
Reymond, Jean-Louis .
JOURNAL OF CHEMINFORMATICS, 2020, 12 (01)
[8]   ATOM PAIRS AS MOLECULAR-FEATURES IN STRUCTURE ACTIVITY STUDIES - DEFINITION AND APPLICATIONS [J].
CARHART, RE ;
SMITH, DH ;
VENKATARAGHAVAN, R .
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1985, 25 (02) :64-73
[9]   STRUCTURE SEARCHING IN CHEMICAL DATABASES BY DIRECT LOOKUP METHODS [J].
CHRISTIE, BD ;
LELAND, BA ;
NOURSE, JG .
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1993, 33 (04) :545-547
[10]   STRATEGIES FOR DATABASE DEREPLICATION OF NATURAL-PRODUCTS [J].
CORLEY, DG ;
DURLEY, RC .
JOURNAL OF NATURAL PRODUCTS-LLOYDIA, 1994, 57 (11) :1484-1490