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Addressing the Target Identification and Accelerating the Repositioning of Anti‐Inflammatory/Anti‐Cancer Organic Compounds by Computational Approaches
Author(s) -
Chini Maria Giovanna,
Lauro Gianluigi,
Bifulco Giuseppe
Publication year - 2021
Publication title -
european journal of organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.825
H-Index - 155
eISSN - 1099-0690
pISSN - 1434-193X
DOI - 10.1002/ejoc.202100245
Subject(s) - chemistry , in silico , identification (biology) , virtual screening , computational biology , drug discovery , biochemical engineering , macromolecule , combinatorial chemistry , nanotechnology , computer science , biochemistry , engineering , botany , materials science , gene , biology
The use of computational chemistry techniques has led to notable advances in the structural and pharmacological investigation of organic compounds. The combination of quantum mechanical (QM) approaches with experimental methods (e. g., NMR spectroscopy) has contributed to the configurational and conformational structural assignment of the investigated items. Once this information has been obtained, in silico tools have been employed for assessing the pharmacological features of natural and synthetic molecules, especially those lacking precise information about their interacting macromolecules. With this aim, we have developed and implemented the Inverse Virtual Screening (IVS) computational methodology for addressing the target identification task. This minireview focuses on the key technical information and on successful examples about the convenient and fast use of such computational methods in the frame of the drug repositioning and the discovery of anti‐inflammatory/anti‐cancer agents.