Predicting Blood–Brain Barrier Partitioning of Organic Molecules Using Membrane–Interaction QSAR Analysis
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Summary
The MI-QSAR models indicate that the blood-brain barrier partitioning process can be reliably described for structurally diverse molecules provided interactions of the molecule with the phospholipids-rich regions of cellular membranes are explicitly considered.
- Type
- article
- Published
- 2002-11-01
- Cited by
- 132
- References
- 36
- OpenAlex
- https://openalex.org/W137858931
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:24031269
Keywords
Quantitative structure–activity relationship, Partition coefficient, Chemistry, Molecular descriptor, Blood–brain barrier
References
- Predicting Caco-2 Cell Permeation Coefficients of Organic Molecules Using Membrane-Interaction QSAR Analysis
- A New Look at Lipid-Membrane Structure in Relation to Drug Research
- Potential of Immobilized Artificial Membranes for Predicting Drug Penetration Across the Blood−Brain Barrier
- Chemometric methods in molecular design
- CNS Drug Design Based on Principles of Blood‐Brain Barrier Transport
- Evaluation of the BBMEC model for screening the CNS permeability of drugs.
- Development of Quantitative Structure-Property Relationship Models for Early ADME Evaluation in Drug Discovery. 2. Blood-Brain Barrier Penetration
- Prediction of the Brain-Blood Distribution of a Large Set of Drugs from Structurally Derived Descriptors Using Partial Least-Squares (PLS) Modeling
- MOLECULAR-DYNAMICS SIMULATION OF A BILAYER-MEMBRANE
- The Blood‐brain Barrier: Principles for Targeting Peptides and Drugs to the Central Nervous System
- Application of Genetic Function Approximation to Quantitative Structure-Activity Relationships and Quantitative Structure-Property Relationships
- Blood–brain barrier
- Molecular dynamics with coupling to an external bath
- Preferred conformation and molecular packing of phosphatidylethanolamine and phosphatidylcholine.
- Physical properties of the fluid lipid-bilayer component of cell membranes: a perspective
- Predicting blood-brain barrier permeation from three-dimensional molecular structure.
- Brain/blood distribution described by a combination of partition coefficient and molecular mass
- Computation of brain-blood partitioning of organic solutes via free energy calculations.
- Development of a new physicochemical model for brain penetration and its application to the design of centrally acting H2 receptor histamine antagonists.
- Conformational Properties of Macromolecules
Cited by
- Brain-Targeted Drug Delivery
- TOPS-MODE approach for the prediction of blood-brain barrier permeation.
- In silico prediction models for blood-brain barrier permeation.
- Determination of Molecular Descriptors for Illegal Drugs by Gc-fid Using Abraham Solvation Model
- Recent progresses in the exploration of machine learning methods as in-silico ADME prediction tools.
- Badania in silico w przewidywaniu zdolności przenikania leków przez barierę krew-mózg
- Computation of models for prediction of blood brain barrier permeability using molecular descriptors
- Building predictive unbound brain-to-plasma concentration ratio (Kp,uu,brain) models
- A 2D-QSPR approach to predict blood-brain barrier penetration of drugs acting on the central nervous system
- A Genetic Algorithm Based Support Vector Machine Model for Blood-Brain Barrier Penetration Prediction
- In silico prediction of central nervous system activity of compounds. Identification of potential pharmacophores by the TOPS-MODE approach.
- Medicinal chemical properties of successful central nervous system drugs
- In silico prediction of unbound brain-to-plasma concentration ratio using machine learning algorithms.
- An integrated scheme for feature selection and parameter setting in the support vector machine modeling and its application to the prediction of pharmacokinetic properties of drugs
- Molecular modeling and simulation of Mycobacterium tuberculosis cell wall permeability.
- A recursive-partitioning model for blood–brain barrier permeation
- In silico prediction of brain and CSF permeation of small molecules using PLS regression models.
- A data base for partition of volatile organic compounds and drugs from blood/plasma/serum to brain, and an LFER analysis of the data.
- 4D-QSAR: Perspectives in Drug Design
- Insights into the permeability of drugs and drug-likemolecules from MI-QSAR and HQSAR studies
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