Issue 6, 2021

Identification of bioprivileged molecules: expansion of a computational approach to broader molecular space

Abstract

As interest in biobased chemicals grows, and their application space expands, computational tools to navigate molecule space as a complement to experimental approaches are imperative. This work expands upon previous work that identified candidate bioprivileged molecules from the C6HxOy (C6) subspace. It refines the framework that was developed previously to better refine the molecules according to their biological origin and applies it to three new subspaces of chemical structure: C4HxOy (C4), C5HxOy (C5), and C7HxOy (C7). For C5 and C7, roughly the top 100 bioprivileged candidates were identified, and the enhanced framework was applied to recast slightly the previous list of the top 100 C6 molecules. In addition, all top candidates were analyzed for their key functional moieties using a random forest model, and this algorithm was applied to compare the functional group space occupied by bioprivileged molecules of various databases of molecules with a focus on evaluating how closely the molecules were aligned with those known to biology. Furthermore, with the present work's focus on automation and data science principles, the framework can be easily expanded to include other chemical formulae to screen for bioprivileged candidates. This in turn facilitates the retrosynthesis process inherent in the framework to identify those bioprivileged intermediates in other subspaces that lead to target molecules.

Graphical abstract: Identification of bioprivileged molecules: expansion of a computational approach to broader molecular space

Supplementary files

Article information

Article type
Paper
Submitted
22 Yan 2021
Accepted
23 Dzi 2021
First published
24 Dzi 2021

Mol. Syst. Des. Eng., 2021,6, 445-460

Author version available

Identification of bioprivileged molecules: expansion of a computational approach to broader molecular space

L. M. Lopez, B. H. Shanks and L. J. Broadbelt, Mol. Syst. Des. Eng., 2021, 6, 445 DOI: 10.1039/D1ME00013F

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements