Developing Enhanced Blood–Brain Barrier Permeability Models: Integrating External Bio-Assay Data in QSAR Modeling

Big Data in Chemical Toxicity Research: The Use of High-Throughput Screening Assays To Identify Potential Toxicants

(2014) Hao Zhu et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Profiling Animal Toxicants by Automatically Mining Public Bioassay Data: A Big Data Approach for Computational Toxicology

(2014) Jun Zhang et al.   PLoS One

Blood–brain barrier structure and function and the challenges for CNS drug delivery

(2013) N. Joan Abbott   JOURNAL OF INHERITED METABOLIC DISEASE

Critical Evaluation of Human Oral Bioavailability for Pharmaceutical Drugs by Using Various Cheminformatics Approaches

(2013) Marlene T. Kim et al.   PHARMACEUTICAL RESEARCH

Predicting Chemical Ocular Toxicity Using a Combinatorial QSAR Approach

(2012) Renee Solimeo et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Human Intestinal Transporter Database: QSAR Modeling and Virtual Profiling of Drug Uptake, Efflux and Interactions

(2012) Alexander Sedykh et al.   PHARMACEUTICAL RESEARCH

Qualitative prediction of blood–brain barrier permeability on a large and refined dataset

(2011) Markus Muehlbacher et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Chembench: a cheminformatics workbench

(2010) Theo Walker et al.   BIOINFORMATICS

Use of in Vitro HTS-Derived Concentration–Response Data as Biological Descriptors Improves the Accuracy of QSAR Models of in Vivo Toxicity

(2010) Alexander Sedykh et al.   ENVIRONMENTAL HEALTH PERSPECTIVES

Application of PAMPA-models to predict BBB permeability including efflux ratio, plasma protein binding and physicochemical parameters

(2010) Jurgen Mensch et al.   INTERNATIONAL JOURNAL OF PHARMACEUTICS

Prediction of passive blood–brain partitioning: Straightforward and effective classification models based on in silico derived physicochemical descriptors

(2010) Santiago Vilar et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Quantitative Structure−Activity Relationship Modeling of Rat Acute Toxicity by Oral Exposure

(2009) Hao Zhu et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Navigating structure–activity landscapes

(2009) Jürgen Bajorath et al.   DRUG DISCOVERY TODAY

Combinatorial QSAR Modeling of Chemical Toxicants Tested against Tetrahymena pyriformis

(2008) Hao Zhu et al.   Journal of Chemical Information and Modeling

Subcellular localization of transporters along the rat blood–brain barrier and blood–cerebral-spinal fluid barrier by in vivo biotinylation

(2008) L.M. Roberts et al.   NEUROSCIENCE

QSAR Modeling of the Blood–Brain Barrier Permeability for Diverse Organic Compounds

(2008) Liying Zhang et al.   PHARMACEUTICAL RESEARCH