ArticleJournal of cheminformatics2023
A molecule perturbation software library and its application to study the effects of molecular design constraints.
Article in Journal of cheminformatics, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
2 citing papers in PubMed.
- C2PO: an ML-powered optimizer of the membrane permeability of cyclic peptides through chemical modification.Journal of cheminformatics · 2025Article
- Molecule auto-correction to facilitate molecular design.Journal of computer-aided molecular design · 2024Article
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Authors and funding
2 authors.
Funding
Abstract
Computational molecular design can yield chemically unreasonable compounds when performed carelessly. A popular strategy to mitigate this risk is mimicking reference chemistry. This is commonly achieved by restricting the way in which molecules are constructed or modified. While it is well established that such an approach helps in designing chemically appealing molecules, concerns about these restrictions impacting chemical space exploration negatively linger. In this work we present a software library for constrained graph-based molecule manipulation and showcase its functionality by developing a molecule generator. Said generator designs molecules mimicking reference chemical features of differing granularity. We find that restricting molecular construction lightly, beyond the usual positive effects on drug-likeness and synthesizability of designed molecules, provides guidance to optimization algorithms navigating chemical space. Nonetheless, restricting molecular construction excessively can indeed hinder effective chemical space exploration.
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Registered trials
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