ArticlePharmaceutical research2012
Computational prediction of CNS drug exposure based on a novel in vivo dataset.
Article in Pharmaceutical research, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
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Who cites it
13 citing papers in PubMed.
- The Effect of Injection Parameters on Drug Distribution for Spinal Anesthesia: A Numerical Approach.Journal of clinical medicine · 2025Article
- Prediction Models for Brain Distribution of Drugs Based on Biomimetic Chromatographic Data.Molecules (Basel, Switzerland) · 2022Article
- Partial Least Squares Enhances Genomic Prediction of New Environments.Frontiers in genetics · 2022Article
- Partial Least Square Model (PLS) as a Tool to Predict the Diffusion of Steroids Across Artificial Membranes.Molecules (Basel, Switzerland) · 2020Article
- The role of multidrug resistance protein (MRP-1) as an active efflux transporter on blood-brain barrier (BBB) permeability.Molecular diversity · 2017Article
- Validation and Characterization of a Novel Peptide That Binds Monomeric and Aggregated β-Amyloid and Inhibits the Formation of Neurotoxic Oligomers.The Journal of biological chemistry · 2016Article
- Tools for Early Prediction of Drug Loading in Lipid-Based Formulations.Molecular pharmaceutics · 2016Article
- Fatty Acid Binding Proteins Expressed at the Human Blood-Brain Barrier Bind Drugs in an Isoform-Specific Manner.Pharmaceutical research · 2015Article
- A tool to utilize adverse effect profiles to identify brain-active medications for repurposing.The international journal of neuropsychopharmacology · 2015Article
- Role of breast cancer resistance protein (BCRP) as active efflux transporter on blood-brain barrier (BBB) permeability.Molecular diversity · 2015Article
- Computational prediction of drug solubility in fasted simulated and aspirated human intestinal fluid.Pharmaceutical research · 2015Article
- Computational prediction of drug solubility in lipid based formulation excipients.Pharmaceutical research · 2013Article
- Prediction of drug disposition on the basis of its chemical structure.Clinical pharmacokinetics · 2013Review
Corrections and comments
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
purposeTo develop a computational model for predicting CNS drug exposure using a novel in vivo dataset.
methodsThe brain-to-plasma (B:P) ratio of 43 diverse compounds was assessed following intravenous administration to Swiss Outbred mice. B:P ratios were subjected to PLS modeling using calculated molecular descriptors. The obtained results were transferred to a qualitative setting in which compounds predicted to have a B:P ratio > 0.3 were sorted as high CNS exposure compounds and those below this value were sorted as low CNS exposure compounds. The model was challenged with an external test set consisting of 251 compounds for which semi-quantitative values of CNS exposure were available in the literature.
resultsThe dataset ranged more than 1700-fold in B:P ratio, with 16 and 27 compounds being sorted as low and high CNS exposure drugs, respectively. The model was a one principal component model based on five descriptors reflecting molecular shape, electronegativity, polarisability and charge transfer, and allowed 74% of the compounds in the training set and 76% of the test set to be predicted correctly.
conclusionA qualitative computational model has been developed which accurately classifies compounds as being high or low CNS exposure drugs based on rapidly calculated molecular descriptors.
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