Mar. Drugs 2014, 12(2), 757-778; doi:10.3390/md12020757
Article

A Chemoinformatics Approach to the Discovery of Lead-Like Molecules from Marine and Microbial Sources En Route to Antitumor and Antibiotic Drugs

1,* email, 1,2email and 1email
Received: 21 November 2013; in revised form: 16 December 2013 / Accepted: 16 January 2014 / Published: 27 January 2014
(This article belongs to the Special Issue Metabolomics - Applications in Marine Natural Products Chemistry)
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Abstract: The comprehensive information of small molecules and their biological activities in the PubChem database allows chemoinformatic researchers to access and make use of large-scale biological activity data to improve the precision of drug profiling. A Quantitative Structure–Activity Relationship approach, for classification, was used for the prediction of active/inactive compounds relatively to overall biological activity, antitumor and antibiotic activities using a data set of 1804 compounds from PubChem. Using the best classification models for antibiotic and antitumor activities a data set of marine and microbial natural products from the AntiMarin database were screened—57 and 16 new lead compounds for antibiotic and antitumor drug design were proposed, respectively. All compounds proposed by our approach are classified as non-antibiotic and non-antitumor compounds in the AntiMarin database. Recently several of the lead-like compounds proposed by us were reported as being active in the literature.
Keywords: quantitative structure–activity relationships (QSAR); marine natural products; microbial natural products; antibiotic; antitumor; drug discovery
PDF Full-text Download PDF Full-Text [2099 KB, uploaded 27 January 2014 13:26 CET]

Export to BibTeX |
EndNote


MDPI and ACS Style

Pereira, F.; Latino, D.A.R.S.; Gaudêncio, S.P. A Chemoinformatics Approach to the Discovery of Lead-Like Molecules from Marine and Microbial Sources En Route to Antitumor and Antibiotic Drugs. Mar. Drugs 2014, 12, 757-778.

AMA Style

Pereira F, Latino DARS, Gaudêncio SP. A Chemoinformatics Approach to the Discovery of Lead-Like Molecules from Marine and Microbial Sources En Route to Antitumor and Antibiotic Drugs. Marine Drugs. 2014; 12(2):757-778.

Chicago/Turabian Style

Pereira, Florbela; Latino, Diogo A.R.S.; Gaudêncio, Susana P. 2014. "A Chemoinformatics Approach to the Discovery of Lead-Like Molecules from Marine and Microbial Sources En Route to Antitumor and Antibiotic Drugs." Mar. Drugs 12, no. 2: 757-778.

Mar. Drugs EISSN 1660-3397 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert