About: Hierarchical virtual screening approaches in small molecule drug discovery

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

Attributes	Values
type	Academic Article research paper schema:ScholarlyArticle
isDefinedBy	Covid-on-the-Web dataset
has title	Hierarchical virtual screening approaches in small molecule drug discovery
Creator	Kumar, Ashutosh Zhang, Kam
Source	Elsevier; Medline; PMC
abstract	Abstract Virtual screening has played a significant role in the discovery of small molecule inhibitors of therapeutic targets in last two decades. Various ligand and structure-based virtual screening approaches are employed to identify small molecule ligands for proteins of interest. These approaches are often combined in either hierarchical or parallel manner to take advantage of the strength and avoid the limitations associated with individual methods. Hierarchical combination of ligand and structure-based virtual screening approaches has received noteworthy success in numerous drug discovery campaigns. In hierarchical virtual screening, several filters using ligand and structure-based approaches are sequentially applied to reduce a large screening library to a number small enough for experimental testing. In this review, we focus on different hierarchical virtual screening strategies and their application in the discovery of small molecule modulators of important drug targets. Several virtual screening studies are discussed to demonstrate the successful application of hierarchical virtual screening in small molecule drug discovery.
has issue date	2015-01-01(xsd:dateTime)
bibo:doi	10.1016/j.ymeth.2014.07.007
bibo:pmid	25072167
has license	els-covid
sha1sum (hex)	f3a4cf799d3046542ebc81fd46ebfa5b115edfb0
schema:url	https://doi.org/10.1016/j.ymeth.2014.07.007
resource representing a document's title	Hierarchical virtual screening approaches in small molecule drug discovery
has PubMed Central identifier	PMC7129923
has PubMed identifier	25072167
schema:publication	Methods
resource representing a document's body	covid:f3a4cf799d3046542ebc81fd46ebfa5b115edfb0#body_text
is schema:about of	named entity 'structure-based' named entity 'small molecule' named entity 'drug targets' named entity 'structure-based' named entity 'library' named entity 'Hierarchical' named entity 'PARALLEL' named entity 'DISCOVERY' named entity 'FILTERS' named entity 'OF INTEREST' named entity 'COMBINED' named entity 'SMALL' named entity 'STUDIES' named entity 'INDIVIDUAL' named entity 'NUMBER' named entity 'TESTING' named entity 'TARGETS' named entity 'METHODS' named entity 'DIFFERENT' named entity 'TO IDENTIFY' named entity 'PLAYED' named entity 'COMBINATION' named entity 'VIRTUAL SCREENING' named entity 'INHIBITORS' named entity 'LIGANDS' named entity 'ROLE' named entity 'APPROACHES' named entity 'STRENGTH' named entity 'RECEIVED' named entity 'PROTEINS' named entity 'STRATEGIES' named entity 'USING' named entity 'REVIEW' named entity 'DRUG TARGETS' named entity 'SUCCESS' named entity 'LARGE' named entity 'STRUCTURE' named entity 'ADVANTAGE' named entity 'LIGAND' named entity 'EXPERIMENTAL' named entity 'HIERARCHICAL' named entity 'FOCUS' named entity 'THESE' named entity 'EITHER' named entity 'LIMITATIONS' named entity 'EMPLOYED' named entity 'APPLIED' named entity 'TO TAKE' named entity 'SMALL MOLECULE' named entity 'SUCCESSFUL' named entity 'ENOUGH' named entity 'DRUG DISCOVERY' named entity 'DRUG DISCOVERY' named entity 'APPROACHES' named entity 'VIRTUAL SCREENING' named entity 'HIERARCHICAL' named entity 'IMPORTANT' named entity 'BASED' named entity 'ASSOCIATED WITH' named entity 'AVOID' named entity 'SIGNIFICANT' named entity 'APPLICATION' named entity 'TO REDUCE' named entity 'THEIR' named entity 'NUMEROUS' named entity 'MODULATORS' named entity 'THERAPEUTIC' named entity 'VARIOUS' named entity 'SCREENING LIBRARY' named entity 'SMALL MOLECULE' named entity 'inhibitors' named entity 'received' named entity 'These' named entity 'experimental' named entity 'drug targets' named entity 'therapeutic targets' named entity 'ligands' named entity 'small molecule' named entity 'small molecule' named entity 'Various'

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