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  • BinderSpace: A package for sequence space analyses for datasets of affinity‐selected oligonucleotides and peptide‐based molecules
Title: BinderSpace: A package for sequence space analyses for datasets of affinity‐selected oligonucleotides and peptide‐based molecules
Abstract Discovery of target‐binding molecules, such as aptamers and peptides, is usually performed with the use of high‐throughput experimental screening methods. These methods typically generate large datasets of sequences of target‐binding molecules, which can be enriched with high affinity binders. However, the identification of the highest affinity binders from these large datasets often requires additional low‐throughput experiments or other approaches. Bioinformatics‐based analyses could be helpful to better understand these large datasets and identify the parts of the sequence space enriched with high affinity binders.BinderSpaceis an open‐source Python package that performs motif analysis, sequence space visualization, clustering analyses, and sequence extraction from clusters of interest. The motif analysis, resulting in text‐based and visual output of motifs, can also provide heat maps of previously measured user‐defined functional properties for all the motif‐containing molecules. Users can also run principal component analysis (PCA) and t‐distributed stochastic neighbor embedding (t‐SNE) analyses on whole datasets and on motif‐related subsets of the data. Functionally important sequences can also be highlighted in the resulting PCA and t‐SNE maps. If points (sequences) in two‐dimensional maps in PCA or t‐SNE space form clusters, users can perform clustering analyses on their data, and extract sequences from clusters of interest. We demonstrate the use ofBinderSpaceon a dataset of oligonucleotides binding to single‐wall carbon nanotubes in the presence and absence of a bioanalyte, and on a dataset of cyclic peptidomimetics binding to bovine carbonic anhydrase protein.BinderSpaceis openly accessible to the public via the GitHub website:https://github.com/vukoviclab/BinderSpace.  more » « less
Award ID(s):
2106587
PAR ID:
10505124
Author(s) / Creator(s):
; ; ;
Publisher / Repository:
J. Comput. Chem.
Date Published:
Journal Name:
Journal of Computational Chemistry
Volume:
44
Issue:
22
ISSN:
0192-8651
Page Range / eLocation ID:
1836 to 1844
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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