About: QSAR-Assisted Virtual Screening of Lead-Like Molecules from Marine and Microbial Natural Sources for Antitumor and Antibiotic Drug Discovery

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About: QSAR-Assisted Virtual Screening of Lead-Like Molecules from Marine and Microbial Natural Sources for Antitumor and Antibiotic Drug Discovery Goto Sponge NotDistinct Permalink

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

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type	Academic Article research paper schema:ScholarlyArticle
isDefinedBy	Covid-on-the-Web dataset
title	QSAR-Assisted Virtual Screening of Lead-Like Molecules from Marine and Microbial Natural Sources for Antitumor and Antibiotic Drug Discovery
Creator	Pereira, Florbela Gaudêncio, Susana Latino, Diogo
source	PMC
abstract	A Quantitative Structure-Activity Relationship (QSAR) approach for classification was used for the prediction of compounds as active/inactive relatively to overall biological activity, antitumor and antibiotic activities using a data set of 1746 compounds from PubChem with empirical CDK descriptors and semi-empirical quantum-chemical descriptors. A data set of 183 active pharmaceutical ingredients was additionally used for the external validation of the best models. The best classification models for antibiotic and antitumor activities were used to screen a data set of marine and microbial natural products from the AntiMarin database—25 and four lead compounds for antibiotic and antitumor drug design were proposed, respectively. The present work enables the presentation of a new set of possible lead like bioactive compounds and corroborates the results of our previous investigations. By other side it is shown the usefulness of quantum-chemical descriptors in the discrimination of biologically active and inactive compounds. None of the compounds suggested by our approach have assigned non-antibiotic and non-antitumor activities in the AntiMarin database and almost all were lately reported as being active in the literature.
has issue date	2015-03-17(xsd:dateTime)
bibo:doi	10.3390/molecules20034848
bibo:pmid	25789820
has license	cc-by
sha1sum (hex)	4b6f64a80fb18cd5fa4b165916603d65bc6514e2
schema:url	https://doi.org/10.3390/molecules20034848
resource representing a document's title	QSAR-Assisted Virtual Screening of Lead-Like Molecules from Marine and Microbial Natural Sources for Antitumor and Antibiotic Drug Discovery
has PubMed Central identifier	PMC6272462
has PubMed identifier	25789820
schema:publication	Molecules
resource representing a document's body	covid:4b6f64a80fb18cd5fa4b165916603d65bc6514e2#body_text
is schema:about of	named entity 'ANTITUMOR' named entity 'SOURCES' named entity 'ANTITUMOR DRUG' named entity 'RESULTS' named entity 'LEAD' »more»

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