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Article
Consensus Models of Activity Landscapes with Multiple Chemical, Conformer, and Property Representations
Journal of Chemical Information and Modeling
  • Austin B. Yongye, Torrey Pines Institute for Molecular Studies
  • Kendall Byler, Torrey Pines Institute for Molecular Studies
  • Radleigh Santos, Torrey Pines Institute for Molecular Studies
  • Karina Martinez-Mayorga, Torrey Pines Institute for Molecular Studies
  • Gerald M. Maggiora, University of Arizona; United States and Translational Genomics Research Institute
  • Jose L. Medina-Franco, Torrey Pines Institute for Molecular Studies
Document Type
Article
Publication Date
5-24-2011
Abstract
We report consensus Structure–Activity Similarity (SAS) maps that address the dependence of activity landscapes on molecular representation. As a case study, we characterized the activity landscape of 54 compounds with activities against human cathepsin B (hCatB), human cathepsin L (hCatL), and Trypanosoma brucei cathepsin B (TbCatB). Starting from an initial set of 28 descriptors we selected ten representations that capture different aspects of the chemical structures. These included four 2D (MACCS keys, GpiDAPH3, pairwise, and radial fingerprints) and six 3D (4p and piDAPH4 fingerprints with each including three conformers) representations. Multiple conformers are used for the first time in consensus activity landscape modeling. The results emphasize the feasibility of identifying consensus data points that are consistently formed in different reference spaces generated with several fingerprint models, including multiple 3D conformers. Consensus data points are not meant to eliminate data, disregarding, for example, “true” activity cliffs that are not identified by some molecular representations. Instead, consensus models are designed to prioritize the SAR analysis of activity cliffs and other consistent regions in the activity landscape that are captured by several molecular representations. Systematic description of the SARs of two targets give rise to the identification of pairs of compounds located in the same region of the activity landscape of hCatL and TbCatB suggesting similar mechanisms of action for the pairs involved. We also explored the relationship between property similarity and activity similarity and found that property similarities are suitable to characterize SARs. We also introduce the concept of structure–property-activity (SPA) similarity in SAR studies.
Comments

Copyright © 2011 American Chemical Society

DOI
10.1021/ci200081k
Citation Information
Austin B. Yongye, Kendall Byler, Radleigh Santos, Karina Martinez-Mayorga, et al.. "Consensus Models of Activity Landscapes with Multiple Chemical, Conformer, and Property Representations" Journal of Chemical Information and Modeling Vol. 51 Iss. 6 (2011) p. 1259 - 1270 ISSN: 1549-9596
Available at: http://works.bepress.com/radleigh-santos/8/