About: Structure-based virtual screening against SARS-3CLpro to identify novel non-peptidic hits

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About: Structure-based virtual screening against SARS-3CLpro to identify novel non-peptidic hits Goto Sponge NotDistinct Permalink

An Entity of Type : schema:ScholarlyArticle, within Data Space : wasabi.inria.fr associated with source document(s)

Attributes	Values
type	Academic Article research paper schema:ScholarlyArticle
isDefinedBy	Covid-on-the-Web dataset
has title	Structure-based virtual screening against SARS-3CLpro to identify novel non-peptidic hits
Creator	Avery, Mitchell Desai, Prashant Mukherjee, Prasenjit Ross, Larry White, E
Source	Elsevier; Medline; PMC
abstract	Abstract Severe acute respiratory syndrome is a highly infectious upper respiratory tract disease caused by SARS-CoV, a previously unidentified human coronavirus. SARS-3CLpro is a viral cysteine protease critical to the pathogen’s life cycle and hence a therapeutic target of importance. The recently elucidated crystal structures of this enzyme provide an opportunity for the discovery of inhibitors through rational drug design. In the current study, Gold docking program was utilized to conduct extensive docking studies against the target crystal structure to develop a robust and predictive docking protocol. The validated docking protocol was used to conduct a structure-based virtual screening of the Asinex Platinum collection. Biological evaluation of a screened selection of compounds was carried out to identify novel inhibitors of the viral protease.
has issue date	2008-04-01(xsd:dateTime)
bibo:doi	10.1016/j.bmc.2008.01.011
bibo:pmid	18343121
has license	els-covid
sha1sum (hex)	0922b91afca0534e746f77a9984c5e9b7236ea4c
schema:url	https://doi.org/10.1016/j.bmc.2008.01.011
resource representing a document's title	Structure-based virtual screening against SARS-3CLpro to identify novel non-peptidic hits
has PubMed Central identifier	PMC7127700
has PubMed identifier	18343121
schema:publication	Bioorganic & Medicinal Chemistry
resource representing a document's body	covid:0922b91afca0534e746f77a9984c5e9b7236ea4c#body_text
is schema:about of	named entity 'STRUCTURE' named entity 'life cycle' named entity 'target' named entity 'enzyme' named entity 'HITS' named entity 'STRUCTURE' named entity 'CARRIED' named entity 'BASED' named entity 'UNIDENTIFIED HUMAN CORONAVIRUS' named entity 'IS A' named entity 'STRUCTURES' named entity 'THERAPEUTIC TARGET' named entity 'HIGHLY' named entity 'PATHOGEN' named entity 'STUDY' named entity 'NOVEL' named entity 'PRO' named entity 'VIRTUAL SCREENING' named entity 'SELECTION' named entity 'DISCOVERY' named entity 'SARS' named entity 'PROGRAM' named entity 'VALIDATED' named entity 'TARGET' named entity 'DOCKING' named entity 'TO IDENTIFY' named entity 'BASED' named entity 'SARS' named entity 'NON-' named entity 'NOVEL' named entity 'PRO' named entity 'STUDIES' named entity '27S' named entity 'PROTOCOL' named entity 'VIRTUAL SCREENING' named entity 'INFECTIOUS' named entity 'CURRENT' named entity 'PROTEASE' named entity 'UPPER RESPIRATORY TRACT DISEASE' named entity 'CRYSTAL' named entity 'USED' named entity 'CRITICAL' named entity 'ENZYME' named entity 'RATIONAL DRUG DESIGN' named entity 'BIOLOGICAL EVALUATION' named entity 'ROBUST' named entity 'GOLD' named entity 'PROVIDE' named entity 'CAUSED BY' named entity 'EXTENSIVE' named entity 'SARS-COV' named entity 'VIRAL' named entity 'SEVERE ACUTE RESPIRATORY SYNDROME' named entity 'PREVIOUSLY' named entity 'PREDICTIVE' named entity 'TO IDENTIFY' named entity 'INHIBITORS' named entity 'CYSTEINE PROTEASE' named entity 'RECENTLY' named entity 'OPPORTUNITY' named entity 'CRYSTAL STRUCTURE' named entity 'LIFE CYCLE' named entity 'CONDUCT' named entity 'COLLECTION' named entity 'PLATINUM' named entity 'program' named entity 'upper respiratory tract' named entity 'structure-based' named entity 'studies' named entity 'viral' named entity 'study' named entity 'conduct' named entity 'current' named entity 'crystal structures' named entity 'rational drug design' named entity 'crystal structures' named entity 'human coronavirus'

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