Comparing the Pfizer Central Nervous System Multiparameter Optimization Calculator and a BBB Machine Learning Model.

ABSTRACT: The ability to calculate whether small molecules will cross the blood-brain barrier (BBB) is an important task for companies working in neuroscience drug discovery. For a decade, scientists have relied on relatively simplistic rules such as Pfizer's central nervous system multiparameter optimization models (CNS-MPO) for guidance during the drug selection process. In parallel, there has been a continued development of more sophisticated machine learning models that utilize different molecular descriptors and algorithms; however, these models represent a "black box" and are generally less interpretable. In both cases, these methods predict the ability of small molecules to cross the BBB using the molecular structure information on its own without in vitro or in vivo data. We de

SUBMITTER: Urbina F 

PROVIDER: S-EPMC8260158 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature