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. 2018 Jun 13;15(4):20170075.
doi: 10.1515/jib-2017-0075.

MIRATE: MIps RATional dEsign Science Gateway

Mirko Busato  1 , Rosario Distefano  2 , Ferdia Bates  3 , Kal Karim  4 , Alessandra Maria Bossi  1 , José Manuel López Vilariño  3 , Sergey Piletsky  4 , Nicola Bombieri  2 , Alejandro Giorgetti  1
Affiliations

MIRATE: MIps RATional dEsign Science Gateway

Mirko Busato et al. J Integr Bioinform. .

Abstract

Molecularly imprinted polymers (MIPs) are high affinity robust synthetic receptors, which can be optimally synthesized and manufactured more economically than their biological equivalents (i.e. antibody). In MIPs production, rational design based on molecular modeling is a commonly employed technique. This mostly aids in (i) virtual screening of functional monomers (FMs), (ii) optimization of monomer-template ratio, and (iii) selectivity analysis. We present MIRATE, an integrated science gateway for the intelligent design of MIPs. By combining and adapting multiple state-of-the-art bioinformatics tools into automated and innovative pipelines, MIRATE guides the user through the entire process of MIPs' design. The platform allows the user to fully customize each stage involved in the MIPs' design, with the main goal to support the synthesis in the wet-laboratory. Availability: MIRATE is freely accessible with no login requirement at http://mirate.di.univr.it/. All major browsers are supported.

Keywords: docking; molecularly imprinted polymers; science gateway.

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Conflict of interest statement

Authors state no conflict of interest. All authors have read the journal’s Publication ethics and publication malpractice statement available at the journal’s website and hereby confirm that they comply with all its parts applicable to the present scientific work.

Figures

Figure 1:
Figure 1:
The MIRATE workflows.
Figure 2:
Figure 2:
Overview of the MIRATE SW/HW architecture.
See this image and copyright information in PMC

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