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- W4387051186 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." @default.
- W4387051186 created "2023-09-27" @default.
- W4387051186 creator A5048522237 @default.
- W4387051186 creator A5080600956 @default.
- W4387051186 date "2023-09-26" @default.
- W4387051186 modified "2023-10-17" @default.
- W4387051186 title "A molecule perturbation software library and its application to study the effects of molecular design constraints" @default.
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- W4387051186 doi "https://doi.org/10.1186/s13321-023-00761-5" @default.
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- W4387051186 hasPublicationYear "2023" @default.
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