Exploring in silico prediction of the unbound brain-to-plasma drug concentration ratio: model validation, renewal, and interpretation.

No abstract is available for this paper.

• Publication year

  2015

• Venue

  Journal of Pharmacy and Science

• Publication date

  2015-03-01

• Fields of study

  Medicine, Chemistry, Mathematics

• Identifiers
  DOI 10.1002/jps.24301PMID 25546343
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

• Beyond the Scope of Free-Wilson Analysis. 2 Can Distance Encoded R-Group Fingerprints Provide Interpretable Nonlinear Models?

  2014cited by this paper
• Transporters at CNS barrier sites: obstacles or opportunities for drug delivery?

  2014cited by this paper
• Demystifying brain penetration in central nervous system drug discovery. Miniperspective.

  2013cited by this paper
• Beyond the Scope of Free-Wilson Analysis: Building Interpretable QSAR Models with Machine Learning Algorithms

  2013cited by this paper
• AZOrange - High performance open source machine learning for QSAR modeling in a graphical programming environment

  2011cited by this paper
• In silico prediction of unbound brain-to-plasma concentration ratio using machine learning algorithms.

  2011cited by this paper
• LIBSVM: A library for support vector machines

  2011cited by this paper
• A rapid computational filter for predicting the rate of human renal clearance.

  2010cited by this paper
• Insights for Predicting Blood-Brain Barrier Penetration of CNS Targeted Molecules Using QSPR Approaches

  2010cited by this paper
• Improved Measurement of Drug Exposure in the Brain Using Drug-Specific Correction for Residual Blood

  2010cited by this paper
• Development of a High-Throughput Brain Slice Method for Studying Drug Distribution in the Central Nervous System

  2009cited by this paper
• Methodologies to assess brain drug delivery in lead optimization.

  2009cited by this paper
• Interpretation of Nonlinear QSAR Models Applied to Ames Mutagenicity Data

  2009cited by this paper
• Structure-brain exposure relationships in rat and human using a novel data set of unbound drug concentrations in brain interstitial and cerebrospinal fluids.

  2009cited by this paper
• In Vitro Methods for Estimating Unbound Drug Concentrations in the Brain Interstitial and Intracellular Fluids

  2007cited by this paper
• High Throughput Screening of Drug‐Protein Binding in Drug Discovery

  2007cited by this paper
• Time‐Series QSAR Analysis of Human Plasma Protein Binding Data

  2007cited by this paper
• On The Rate and Extent of Drug Delivery to the Brain

  2007cited by this paper
• The role of blood-brain barrier studies in the pharmaceutical industry.

  2006cited by this paper
• Recent developments of the chemistry development kit (CDK) - an open-source java library for chemo- and bioinformatics.

  2006cited by this paper
• Medicinal chemical properties of successful central nervous system drugs

  2005cited by this paper
• Blood-brain barrier active efflux transporters: ATP-binding cassette gene family

  2005cited by this paper
• The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo-and Bioinformatics

  2003cited by this paper
• The Signature Molecular Descriptor. 1. Using Extended Valence Sequences in QSAR and QSPR Studies

  2003cited by this paper
• Prediction of CNS Activity of Compound Libraries Using Substructure Analysis

  2003cited by this paper
• Random Forest: A Classification and Regression Tool for Compound Classification and QSAR Modeling

  2003cited by this paper
• A simple model to predict blood-brain barrier permeation from 3D molecular fields.

  2002cited by this paper
• Computational approaches to the prediction of the blood-brain distribution.

  2002cited by this paper
• Random Forests

  2001cited by this paper
• Search for Predictive Generic Model of Aqueous Solubility Using Bayesian Neural Nets

  2001cited by this paper
• The Nature of Statistical Learning Theory

  2000cited by this paper
• Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 1. Prediction of intestinal absorption.

  1999cited by this paper
• Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 2. Prediction of blood-brain barrier penetration.

  1999cited by this paper
• QSPR Studies on Vapor Pressure, Aqueous Solubility, and the Prediction of Water-Air Partition Coefficients

  1998cited by this paper
• Support-Vector Networks

  1995cited by this paper
• Hydrogen-Bonding Capacity and Brain Penetration

  1992cited by this paper
• Development of a new physicochemical model for brain penetration and its application to the design of centrally acting H2 receptor histamine antagonists.

  1988cited by this paper

• The pharmacokinetics of capmatinib and its efficacy in non-small cell lung cancer treatment: a narrative review

  2025cites this paper
• A novel in silico approach for predicting unbound brain-to-plasma ratio using machine learning-based support vector regression

  2025cites this paper
• Prediction of the Extent of Blood–Brain Barrier Transport Using Machine Learning and Integration into the LeiCNS-PK3.0 Model

  2025cites this paper
• Discovery of a brain-penetrant fourth-generation EGFR inhibitor to overcome the human triple (L858R/T790 M/C797S) mutation.

  2025cites this paper
• Application of machine learning to predict unbound drug bioavailability in the brain

  2024cites this paper
• Accurate prediction of Kp,uu,brain based on experimental measurement of Kp,brain and computed physicochemical properties of candidate compounds in CNS drug discovery

  2024cites this paper
• Experimental and Computational Methods to Assess Central Nervous System Penetration of Small Molecules

  2024cites this paper
• Preclinical evaluation of targeted therapies for central nervous system metastases

  2024cites this paper
• KRASG12C Inhibitors in Non-Small Cell Lung Cancer: A Review

  2024cites this paper
• Predicting blood–brain barrier permeability of molecules with a large language model and machine learning

  2024cites this paper
• Vepafestinib is a pharmacologically advanced RET-selective inhibitor with high CNS penetration and inhibitory activity against RET solvent front mutations

  2023cites this paper
• The Trends and Future Prospective of In Silico Models from the Viewpoint of ADME Evaluation in Drug Discovery

  2023influential citation
• Emerging therapeutics and evolving assessment criteria for intracranial metastases in patients with oncogene-driven non-small-cell lung cancer

  2023cites this paper
• Modeling Drug Concentration Level in Blood Using Fractional Differential Equation Based on Psi-Caputo Derivative

  2022cites this paper
• Global estimates of 500 m daily aerodynamic roughness length from MODIS data

  2022cites this paper
• Understanding the Blood‐Brain Barrier and Beyond: Challenges and Opportunities for Novel CNS Therapeutics

  2022cites this paper
• In Silico Approaches for Addressing Challenges in CNS Radiopharmaceutical Design.

  2022cites this paper
• Prediction Models for Brain Distribution of Drugs Based on Biomimetic Chromatographic Data

  2022cites this paper
• Development of QSAR models to predict blood-brain barrier permeability

  2022cites this paper
• QSAR model to predict Kp,uu,brain with a small dataset, incorporating predicted values of related parameter

  2022cites this paper
• Direct Comparison of the Prediction of the Unbound Brain-to-Plasma Partitioning Utilizing Machine Learning Approach and Mechanistic Neuropharmacokinetic Model

  2021cites this paper
• Brain penetration and efficacy of tepotinib in orthotopic patient-derived xenograft models of MET-driven non-small cell lung cancer brain metastases.

  2021cites this paper
• EGFR‐mutated stage IV non‐small cell lung cancer: What is the role of radiotherapy combined with TKI?

  2021cites this paper
• Brain Metastasis Treatment: The Place of Tyrosine Kinase Inhibitors and How to Facilitate Their Diffusion across the Blood–Brain Barrier

  2021cites this paper
• Unbound Brain-to-Plasma Partition Coefficient Determination

  2021cites this paper
• Investigation of MDR1-overexpressing cell lines to derive a quantitative prediction approach for brain disposition using in vitro efflux activities.

  2020cites this paper
• THE BRAIN EXPOSURE EFFICIENCY (BEE) SCORE.

  2019cites this paper
• Building on the success of osimertinib: achieving CNS exposure in oncology drug discovery.

  2019cites this paper
• Computational Model To Predict the Fraction of Unbound Drug in the Brain

  2019cites this paper
• Prediction of brain:blood unbound concentration ratios in CNS drug discovery employing in silico and in vitro model systems.

  2018cites this paper
• Non-small cell lung cancer leptomeningeal metastases treated with intrathecal therapy plus osimertinib and temozolomide and whole-brain radiation therapy: a case report

  2018influential citation
• Contribution assessment of multiparameter optimization descriptors in CNS penetration

  2018cites this paper
• The Signature Molecular Descriptor in Molecular Design: Past and Current Applications

  2017cites this paper
• Rapid intracranial response to osimertinib, without radiotherapy, in nonsmall cell lung cancer patients harboring the EGFR T790M mutation

  2017cites this paper
• In Vitro Intrinsic Permeability: A Transporter-Independent Measure of Caco-2 Cell Permeability in Drug Design and Development.

  2017cites this paper
• Novel CNS drug discovery and development approach: model-based integration to predict neuro-pharmacokinetics and pharmacodynamics

  2017cites this paper
• Current State and Future Perspectives in QSAR Models to Predict Blood- Brain Barrier Penetration in Central Nervous System Drug R&D.

  2017cites this paper
• Identification of new candidate drugs for lung cancer using chemical–chemical interactions, chemical–protein interactions and a K-means clustering algorithm

  2016cites this paper
• QSAR Model of Unbound Brain-to-Plasma Partition Coefficient, Kp, uu, brain: Incorporating P-glycoprotein Efflux as a Variable

  2016cites this paper
• Integrating in Silico and in Vitro Approaches To Predict Drug Accessibility to the Central Nervous System.

  2016cites this paper
• Preclinical Comparison of Osimertinib with Other EGFR-TKIs in EGFR-Mutant NSCLC Brain Metastases Models, and Early Evidence of Clinical Brain Metastases Activity

  2016cites this paper