Paper Info
Title
Biologically Relevant Chemical Space Navigator: From Patent and Structure-Activity Relationship Analysis to Library Acquisition and Design.
Abstract
A new and versatile visualization tool, based on a descriptor accounting for ligand-receptor interactions (LiRIf), is introduced for guiding medicinal chemists in analyzing the R-groups from a congeneric series. Analysis is performed in a reference-independent scenario where the whole biologically relevant chemical space (BRCS) is represented. Using a real project-based data set, we show the impact of this tool on four key navigation strategies for the drug discovery process. First, this navigator analyzes competitors' patents, including a comparison of patents coverage and the identification of the most frequent fragments. Second, the tool analyzes the structure-activity relationship (SAR) leading to the representation of reference-independent activity landscapes that enable the identification not only of critical ligand-receptor interactions (LRI) and substructural features but also of activity cliffs. Third, this navigator enables comparison of libraries, thus selecting commercially available molecules that complement unexplored spaces or areas of interest. Finally, this tool also enables the design of new analogues, which is based on reaction types and the exploration purpose (focused or diverse), selecting the most appropriate reagents.
Year
DOI
Venue
2012
10.1021/ci3004539
JOURNAL OF CHEMICAL INFORMATION AND MODELING
Field
DocType
Volume
Drug discovery,Visualization,Combinatorial chemistry,Chemistry,Structure–activity relationship,Chemical space,Bioinformatics
Journal
52
Issue
ISSN
Citations 
12
1549-9596
1
PageRank 
References 
Authors
0.49
6
2
Name
Order
Citations
PageRank
Obdulia Rabal11628.61
Julen Oyarzabal2604.85