Application of Reverse Docking in the Research of Small Molecule Drugs and Traditional Chinese Medicine.
Biol Pharm Bull
; 45(1): 19-26, 2022 Jan 01.
Article
in English
| MEDLINE | ID: covidwho-1599098
ABSTRACT
With the development of structural biology and data mining, computer-aided drug design (CADD) has been playing an important role in all aspects of new drug development. Reverse docking, a method of virtual screening based on molecular docking in CADD, is widely used in drug repositioning, drug rescue, and traditional Chinese medicine (TCM) research, for it can search for macromolecular targets that can bind to a given ligand molecule. This review revealed the principle of reverse docking, summarized common target protein databases and docking procedures, and enumerated the applications of reverse docking in drug repositioning, adverse drug reactions, traditional Chinese medicine, and coronavirus disease 2019 (COVID-19) treatment. Hope our work can give some inspiration to researchers engaged in drug development.
Keywords
Full text:
Available
Collection:
International databases
Database:
MEDLINE
Main subject:
Drug Design
/
Molecular Docking Simulation
Type of study:
Diagnostic study
/
Reviews
Topics:
Traditional medicine
Limits:
Humans
Language:
English
Journal:
Biol Pharm Bull
Journal subject:
Biochemistry
/
Pharmacology
Year:
2022
Document Type:
Article
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