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| - Predicting Blood−Brain Barrier Permeation from Three-Dimensional MolecularStructure
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| - Predicting blood−brain barrier (BBB) permeation remains a challenge in drug design. Since itis impossible to determine experimentally the BBB partitioning of large numbers of preclinicalcandidates, alternative evaluation methods based on computerized models are desirable. Thepresent study was conducted to demonstrate the value of descriptors derived from 3D molecularfields in estimating the BBB permeation of a large set of compounds and to produce a simplemathematical model suitable for external prediction. The method used (VolSurf) transforms3D fields into descriptors and correlates them to the experimental permeation by a discriminantpartial least squares procedure. The model obtained here correctly predicts more than 90% ofthe BBB permeation data. By quantifying the favorable and unfavorable contributions ofphysicochemical and structural properties, it also offers valuable insights for drug design,pharmacological profiling, and screening. The computational procedure is fully automated andquite fast. The method thus appears as a valuable new tool in virtual screening where selectionor prioritization of candidates is required from large collections of compounds.
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