Issue 2, 2017

Getting SMARt in drug discovery: chemoinformatics approaches for mining structure–multiple activity relationships

Abstract

In light of the high relevance of polypharmacology, multi-target screening is a major trend in drug discovery. As such, the increasing amount of available structure–activity data requires the application of chemoinformatic approaches to mine structure–multiple activity relationships. To this end, activity landscape methods, initially developed to explore the structure–activity relationships for compounds screened against one target, have been adapted to mine Structure–Multiple Activity Relationships (SMARt). Herein, we survey advances in the chemoinformatic approaches to retrieve SMARt from screening data sets. Case studies relevant to modern drug discovery are discussed. The methods covered in this survey are general and can be implemented to explore the SMARt of other data sets screened across multiple biologically endpoints.

Graphical abstract: Getting SMARt in drug discovery: chemoinformatics approaches for mining structure–multiple activity relationships

Supplementary files

Article information

Article type
Review Article
Submitted
03 Nov 2016
Accepted
06 Dec 2016
First published
03 Jan 2017
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2017,7, 632-641

Getting SMARt in drug discovery: chemoinformatics approaches for mining structure–multiple activity relationships

F. I. Saldívar-González, J. J. Naveja, O. Palomino-Hernández and J. L. Medina-Franco, RSC Adv., 2017, 7, 632 DOI: 10.1039/C6RA26230A

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. You can use material from this article in other publications, without requesting further permission from the RSC, provided that the correct acknowledgement is given and it is not used for commercial purposes.

To request permission to reproduce material from this article in a commercial publication, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party commercial publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements