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Despite recent rapid advancements in in vitro toxicology, its application to whole-body health outcomes remains limited. Incorporating factors like internal exposure, such as permeability across biomembranes, could improve its relevance. Notably, there is a lack of data and predictive models for blood-brain barrier (BBB) permeability, a proxy for the exposure of target organs to neurotoxicity. We developed a predictive model for BBB permeability to investigate whether it can strengthen the correlation between in vitro and in vivo neurotoxicity data.
Pubmed ID: 40313508
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A software to calculate molecular descriptors and fingerprints. The descriptors and fingerprints are calculated using The Chemistry Development Kit with additional descriptors and fingerprints such as atom type electrotopological state descriptors, Crippen's logP and MR, extended topochemical atom (ETA) descriptors, and McGowan volume.
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