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Communication Dans Un Congrès Année : 2023

Computer Aided Molecular Design for bio-sourced molecules. The IBSS Tool

Vincent Gerbaud

Résumé

As an alternative to trial and error approaches, one can use the so-called CAMD (Computer Aided Molecular Design), such as the one implemented in the LGC in-house tool, IinBioSynSolv IBSS®. It consists in building molecules from chemical building blocks that math a set of several physico-chemical properties, which value is targeted in advance. The advantages of CAMD are numerous: it can handle several properties at the same time, covering functional (e.g. solubilization), process (e.g; wettability) and environmental, health and safety aspects. It explores nearly all chemical families and can generate several tens of molecules that are ranked according to their match of the set of targeted property values. Some of the building blocks can be assigned and the molecular search then aims are adding chemical groups that could increase the property matching performance. The main disadvantage comes from the fact that some of the property prediction models are not so accurate for some molecules. Hence CAMD is a screening method, that must be complemented with experiments.
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hal-04142541 , version 1 (27-06-2023)

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Paternité - Pas d'utilisation commerciale - Pas de modification

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  • HAL Id : hal-04142541 , version 1

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Vincent Gerbaud. Computer Aided Molecular Design for bio-sourced molecules. The IBSS Tool. Journée d'échange sur la formulation des agents et substances de biocontrôle 2023, INRAE, Jun 2023, Maisons-Alfort, France. ⟨hal-04142541⟩
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