Progress in the Visualization and Mining of Chemical and Target Spaces. Issue 11 (13th August 2013)

• Record Type: Journal Article
• Authors: Medina‐Franco, José L.; Aguayo‐Ortiz, Rodrigo
• Is Part Of: Molecular informatics. Volume 32:Issue 11/12(2013:Dec.)
• Page Start: 942
• Page End: 953
• Publication Date: 2013-08-13
• Subjects: Cheminformatics -- Periodicals; QSAR (Biochemistry) -- Periodicals; Structure-activity relationships (Biochemistry) -- Periodicals; Drugs -- Structure-activity relationships -- Periodicals; 615.19
• DOI: 10.1002/minf.201300041
• Languages: English
• ISSNs: 1868-1743

Abstract

<abstract abstract-type="main" xml:lang="en"> <title>Abstract</title> <p>Chemogenomics is a growing field that aims to integrate the chemical and target spaces. As part of a multi‐disciplinary effort to achieve this goal, computational methods initially developed to visualize the chemical space of compound collections and mine single‐target structure‐activity relationships, are being adapted to visualize and mine complex relationships in chemogenomics data sets. Similarly, the growing evidence that clinical effects are many times due to the interaction of single or multiple drugs with multiple targets, is encouraging the development of novel methodologies that are integrated in multi‐target drug discovery endeavors. Herein we review advances in the development and application of approaches to generate visual representations of chemical space with particular emphasis on methods that aim to explore and uncover relationships between chemical and target spaces. Also, progress in the data mining of the structure‐activity relationships of sets of compounds screened across multiple targets are discussed in light of the concept of activity landscape modeling.</p> </abstract>