About: Predicting commercially available antiviral drugs that may act on the novel coronavirus (SARS-CoV-2) through a drug-target interaction deep learning model

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About: Predicting commercially available antiviral drugs that may act on the novel coronavirus (SARS-CoV-2) through a drug-target interaction deep learning model Goto Sponge NotDistinct Permalink

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

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type	Academic Article research paper schema:ScholarlyArticle
isDefinedBy	Covid-on-the-Web dataset
has title	Predicting commercially available antiviral drugs that may act on the novel coronavirus (SARS-CoV-2) through a drug-target interaction deep learning model
Creator	Beck, Bo Choi, Yoonjung Kang, Keunsoo Park, Sungsoo Shin, Bonggun
Source	Elsevier; Medline; PMC
abstract	The infection of a novel coronavirus found in Wuhan of China (SARS-CoV-2) is rapidly spreading, and the incidence rate is increasing worldwide. Due to the lack of effective treatment options for SARS-CoV-2, various strategies are being tested in China, including drug repurposing. In this study, we used our pre-trained deep learning-based drug-target interaction model called Molecule Transformer-Drug Target Interaction (MT-DTI) to identify commercially available drugs that could act on viral proteins of SARS-CoV-2. The result showed that atazanavir, an antiretroviral medication used to treat and prevent the human immunodeficiency virus (HIV), is the best chemical compound, showing an inhibitory potency with K(d) of 94.94 nM against the SARS-CoV-2 3C-like proteinase, followed by remdesivir (113.13 nM), efavirenz (199.17 nM), ritonavir (204.05 nM), and dolutegravir (336.91 nM). Interestingly, lopinavir, ritonavir, and darunavir are all designed to target viral proteinases. However, in our prediction, they may also bind to the replication complex components of SARS-CoV-2 with an inhibitory potency with K(d) < 1000 nM. In addition, we also found that several antiviral agents, such as Kaletra (lopinavir/ritonavir), could be used for the treatment of SARS-CoV-2. Overall, we suggest that the list of antiviral drugs identified by the MT-DTI model should be considered, when establishing effective treatment strategies for SARS-CoV-2.
has issue date	2020-03-30(xsd:dateTime)
bibo:doi	10.1016/j.csbj.2020.03.025
bibo:pmid	32280433
has license	no-cc
sha1sum (hex)	dda279eb76f13d551fa81fe4eaa4526b6314b9c9
schema:url	https://doi.org/10.1016/j.csbj.2020.03.025
resource representing a document's title	Predicting commercially available antiviral drugs that may act on the novel coronavirus (SARS-CoV-2) through a drug-target interaction deep learning model
has PubMed Central identifier	PMC7118541
has PubMed identifier	32280433
schema:publication	Comput Struct Biotechnol J
resource representing a document's body	covid:dda279eb76f13d551fa81fe4eaa4526b6314b9c9#body_text
is schema:about of	named entity 'RAPAMYCIN' named entity 'prediction' named entity 'coronavirus' named entity 'efavirenz' named entity 'SARS-CoV-2' named entity 'chemical compound' named entity 'incidence' named entity 'effective' named entity 'MODEL' named entity 'SARS-COV-2' named entity 'EFFECTIVE' named entity 'PREDICTING' named entity 'PRE' named entity 'COULD BE' named entity 'POTENCY' named entity 'DRUG' named entity 'TRANSFORMER' named entity 'KALETRA' named entity 'STRATEGIES' named entity 'REPLICATION' named entity 'INHIBITORY' named entity 'WUHAN' named entity 'PREDICTION' named entity 'TREAT' named entity 'BEING' named entity 'DUE TO' named entity 'CHEMICAL COMPOUND' named entity 'INCIDENCE RATE' named entity 'OVERALL' named entity 'INTERACTION' named entity 'PREVENT' named entity 'AVAILABLE DRUGS' named entity 'ESTABLISHING' named entity 'LIKE' named entity 'ACT' named entity 'KALETRA' named entity 'TIOTROPIUM BROMIDE' named entity 'INFECTION' named entity 'ANTIVIRAL AGENTS' named entity 'BASED' named entity 'DEEP LEARNING' named entity 'USED' named entity 'DRUGS IDENTIFIED' named entity 'BEST' named entity 'SUGGEST' named entity 'REMDESIVIR' named entity 'ADDITION' named entity 'TARGET' named entity 'WORLDWIDE' named entity 'PROTEINASES' named entity 'PROTEINASE' named entity 'SPREADING' named entity 'ATAZANAVIR' named entity 'EFFECTIVE' named entity 'LOPINAVIR' named entity 'OUR' named entity 'STUDY' named entity 'DARUNAVIR' named entity 'TREATMENT OPTIONS' named entity 'IDENTIFIED BY' named entity 'BIND' named entity 'RITONAVIR' named entity 'SARS-COV-2' named entity 'FOUND' named entity 'AVAILABLE' named entity 'ACT' named entity 'ANTIVIRAL DRUGS' named entity 'SARS' named entity 'DEEP LEARNING' named entity 'REMDESIVIR' named entity 'TARGET' named entity 'DRUGS' named entity 'DTI' named entity 'TO IDENTIFY' named entity 'TO INHIBIT' named entity 'USED' named entity 'MOLECULE'

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