About: Virtual screening for potential inhibitors of Mcl-1 conformations sampled by normal modes, molecular dynamics, and nuclear magnetic resonance

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About: Virtual screening for potential inhibitors of Mcl-1 conformations sampled by normal modes, molecular dynamics, and nuclear magnetic resonance 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	Virtual screening for potential inhibitors of Mcl-1 conformations sampled by normal modes, molecular dynamics, and nuclear magnetic resonance
Creator	Glantz-Gashai, Yitav Meirson, Tomer Reuveni, Eli Samson, Abraham
Source	PMC
abstract	Myeloid cell leukemia-1 (Mcl-1) is often overexpressed in human cancer and is an important target for developing antineoplastic drugs. In this study, a data set containing 2.3 million lead-like molecules and a data set of all the US Food and Drug Administration (FDA)-approved drugs are virtually screened for potential Mcl-1 ligands using Protein Data Bank (PDB) ID 2MHS. The potential Mcl-1 ligands are evaluated and computationally docked on to three conformation ensembles generated by normal mode analysis (NMA), molecular dynamics (MD), and nuclear magnetic resonance (NMR), respectively. The evaluated potential Mcl-1 ligands are then compared with their clinical use. Remarkably, half of the top 30 potential drugs are used clinically to treat cancer, thus partially validating our virtual screen. The partial validation also favors the idea that the other half of the top 30 potential drugs could be used in the treatment of cancer. The normal mode-, MD-, and NMR-based conformation greatly expand the conformational sampling used herein for in silico identification of potential Mcl-1 inhibitors.
has issue date	2017-06-19(xsd:dateTime)
bibo:doi	10.2147/dddt.s133127
bibo:pmid	28684899
has license	cc-by-nc
sha1sum (hex)	37f31338fc1447eb78c6b17f93e700f77728e25d
schema:url	https://doi.org/10.2147/dddt.s133127
resource representing a document's title	Virtual screening for potential inhibitors of Mcl-1 conformations sampled by normal modes, molecular dynamics, and nuclear magnetic resonance
has PubMed Central identifier	PMC5484510
has PubMed identifier	28684899
schema:publication	Drug Des Devel Ther
resource representing a document's body	covid:37f31338fc1447eb78c6b17f93e700f77728e25d#body_text
is schema:about of	named entity 'MCL-1' named entity 'DRUG DESIGN' named entity 'HALF' named entity 'IMPORTANT' named entity 'MILLION' named entity 'VALIDATION' named entity 'DATA SET' named entity 'LEAD' named entity 'INHIBITORS' named entity 'PROTEIN DATA BANK' named entity 'PARTIAL' named entity 'BASED' named entity 'MODE' named entity 'CONFORMATION' named entity 'HUMAN' named entity 'top' named entity 'Myeloid' named entity 'drugs' named entity 'cancer' named entity 'inhibitors' named entity 'USED' named entity 'SCREEN' named entity 'ANTINEOPLASTIC DRUGS' named entity 'STUDY' named entity 'LEUKEMIA' named entity 'COMPARED' named entity 'USE' named entity 'APPROVED' named entity 'ANALYSIS' named entity 'DRUGS' named entity 'PARTIALLY' named entity 'LIGANDS' named entity 'INHIBITORS' named entity 'POTENTIAL' named entity 'NORMAL' named entity 'DEVELOPMENT' named entity 'THERAPY' named entity 'IDEA' named entity 'TARGET' named entity 'CLINICAL' named entity 'VIRTUAL' named entity 'EVALUATED' named entity 'CANCER' named entity 'MCL-1' named entity 'EXPAND' named entity 'CONTAINING' named entity 'LIKE' named entity 'SAMPLING' named entity 'GENERATED' named entity 'VIRTUAL SCREENING' named entity 'THEIR' named entity 'DEVELOPING' named entity 'NUCLEAR MAGNETIC RESONANCE' named entity 'FOOD AND DRUG ADMINISTRATION' named entity 'IN SILICO' named entity 'NORMAL' named entity 'NUCLEAR MAGNETIC RESONANCE' named entity 'SAMPLED' named entity 'MOLECULAR DYNAMICS' named entity 'GREATLY' named entity 'USING' named entity 'MYELOID CELL' named entity 'OUR' named entity 'POTENTIAL' named entity 'MOLECULES' named entity 'COULD BE' named entity 'TREAT' named entity 'TREATMENT' named entity 'MOLECULAR DYNAMICS' named entity 'IDENTIFICATION' named entity 'NMR' covid:arg/37f31338fc1447eb78c6b17f93e700f77728e25d named entity 'virtual' named entity 'computationally' named entity 'target' named entity 'potential' named entity 'ligands' named entity 'Protein Data Bank (PDB)'

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