PeptideNavigator: An interactive tool for exploring large and complex data sets generated during peptide-based drug design projects.

Autor: Diller KI; CMDBioscience Inc., 5 Science Park, New Haven, CT 06511, United States., Bayden AS; CMDBioscience Inc., 5 Science Park, New Haven, CT 06511, United States; IDEAYA Biosciences Inc., 7000 Shoreline Court, Suite 350, South San Francisco, CA 94080, United States., Audie J; CMDBioscience Inc., 5 Science Park, New Haven, CT 06511, United States; Chemistry Department, Sacred Heart University, 5151 Park Avenue, Fairfield, CT 06825, United States., Diller DJ; CMDBioscience Inc., 5 Science Park, New Haven, CT 06511, United States. Electronic address: djrdiller@gmail.com.
Jazyk: angličtina
Zdroj: Computers in biology and medicine [Comput Biol Med] 2018 Jan 01; Vol. 92, pp. 176-187. Date of Electronic Publication: 2017 Nov 24.
DOI: 10.1016/j.compbiomed.2017.11.016
Abstrakt: There is growing interest in peptide-based drug design and discovery. Due to their relatively large size, polymeric nature, and chemical complexity, the design of peptide-based drugs presents an interesting "big data" challenge. Here, we describe an interactive computational environment, PeptideNavigator, for naturally exploring the tremendous amount of information generated during a peptide drug design project. The purpose of PeptideNavigator is the presentation of large and complex experimental and computational data sets, particularly 3D data, so as to enable multidisciplinary scientists to make optimal decisions during a peptide drug discovery project. PeptideNavigator provides users with numerous viewing options, such as scatter plots, sequence views, and sequence frequency diagrams. These views allow for the collective visualization and exploration of many peptides and their properties, ultimately enabling the user to focus on a small number of peptides of interest. To drill down into the details of individual peptides, PeptideNavigator provides users with a Ramachandran plot viewer and a fully featured 3D visualization tool. Each view is linked, allowing the user to seamlessly navigate from collective views of large peptide data sets to the details of individual peptides with promising property profiles. Two case studies, based on MHC-1A activating peptides and MDM2 scaffold design, are presented to demonstrate the utility of PeptideNavigator in the context of disparate peptide-design projects.
(Copyright © 2017 Elsevier Ltd. All rights reserved.)
Databáze: MEDLINE
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