Future directions for drug transporter modelling

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings 1PII of original article: S0169-409X(96)00423-1. The article was originally published in Advanced Drug Delivery Reviews 23 (1997) 3–25. 1

2001 • 16,438 citations

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

1997 • 9,861 citations

Network biology: understanding the cell's functional organization

2004 • 7,596 citations

Multidrug resistance in cancer: role of ATP–dependent transporters

2002 • 5,195 citations

Drug Metabolism and Disposition

2014 • 2,466 citations

Predicting Drug Disposition via Application of BCS: Transport/Absorption/ Elimination Interplay and Development of a Biopharmaceutics Drug Disposition Classification System

2005 • 1,348 citations

Virtual screening of chemical libraries

2004 • 1,314 citations

The drug transporter P-glycoprotein limits oral absorption and brain entry of HIV-1 protease inhibitors.

1998 • 1,058 citations

The ABCs of solute carriers: physiological, pathological and therapeutic implications of human membrane transport proteins

2004 • 940 citations

TCDB: the Transporter Classification Database for membrane transport protein analyses and information

2005 • 839 citations

Multiple molecular mechanisms for multidrug resistance transporters

2007 • 831 citations

Classification of orally administered drugs on the World Health Organization Model list of Essential Medicines according to the biopharmaceutics classification system

2004 • 817 citations

Pathway studio—the analysis and navigation of molecular networks

2003 • 675 citations

Use of an Induced Fit Receptor Structure in Virtual Screening

2005 • 613 citations

Physiologically Based Pharmacokinetic Modeling: Principles and Applications

1983 • 560 citations

FlexE: efficient molecular docking considering protein structure variations

2001 • 430 citations

A fast new approach to pharmacophore mapping and its application to dopaminergic and benzodiazepine agonists

1993 • 390 citations

Structural Mechanisms of QacR Induction and Multidrug Recognition

2001 • 367 citations

Structure of the Multidrug Resistance P-glycoprotein to 2.5 nm Resolution Determined by Electron Microscopy and Image Analysis

1997 • 341 citations

Identification of Common Functional Configurations Among Molecules

1996 • 313 citations

Protein flexibility and drug design: how to hit a moving target

2002 • 305 citations

Repacking of the transmembrane domains of P-glycoprotein during the transport ATPase cycle

2001 • 291 citations

Membrane Transporters and Channels

2004 • 277 citations

A Stepwise Approach for Defining the Applicability Domain of SAR and QSAR Models

2005 • 272 citations

Similarity to Molecules in the Training Set Is a Good Discriminator for Prediction Accuracy in QSAR

2004 • 272 citations

Expression profiles of 50 xenobiotic transporter genes in humans and pre-clinical species: A resource for investigations into drug disposition

2006 • 264 citations

Absorption Classification of Oral Drugs Based on Molecular Surface Properties

2003 • 244 citations

Can we estimate the accuracy of ADME–Tox predictions?

2006 • 237 citations

Essential features of the P-glycoprotein pharmacophore as defined by a series of reserpine analogs that modulate multidrug resistance.

1989 • 233 citations

3D database searching in drug design

1992 • 220 citations

Characterization of HERG potassium channel inhibition using CoMSiA 3D QSAR and homology modeling approaches

2003 • 218 citations

Three-dimensional Structures of the Mammalian Multidrug Resistance P-glycoprotein Demonstrate Major Conformational Changes in the Transmembrane Domains upon Nucleotide Binding

2003 • 192 citations

Application of Three-Dimensional Quantitative Structure-Activity Relationships of P-Glycoprotein Inhibitors and Substrates

2002 • 186 citations

Progress in understanding the structure–activity relationships of P-glycoprotein

2002 • 184 citations

Molecular Determinants of hERG Channel Block

2006 • 183 citations

Structural Basis of Multidrug Recognition by BmrR, a Transcription Activator of a Multidrug Transporter

1999 • 180 citations

Techniques: Application of systems biology to absorption, distribution, metabolism, excretion and toxicity

2005 • 178 citations

Three-Dimensional Quantitative Structure-Activity Relationships of Inhibitors of P-Glycoprotein

2002 • 166 citations

HIV-1 Integrase Pharmacophore: Discovery of Inhibitors through Three-Dimensional Database Searching

1997 • 163 citations

Computer‐Assisted Lead Finding and Optimization

1997 • 148 citations

Aquaporin-4 is increased in the sclerotic hippocampus in human temporal lobe epilepsy

2004 • 145 citations

P-glycoprotein inhibitor erythromycin increases oral bioavailability of talinolol in humans

2000 • 144 citations

An Integrated in Silico 3D Model-Driven Discovery of a Novel, Potent, and Selective Amidosulfonamide 5-HT_1A Agonist (PRX-00023) for the Treatment of Anxiety and Depression

2006 • 141 citations

Rapid Identification of P-glycoprotein Substrates and Inhibitors

2006 • 140 citations

Structural Determinants of P-Glycoprotein-Mediated Transport of Glucocorticoids

2003 • 123 citations

P-Glycoprotein Substrate Binding Domains Are Located at the Transmembrane Domain/Transmembrane Domain Interfaces: A Combined Photoaffinity Labeling-Protein Homology Modeling Approach

2004 • 119 citations

Mystery of multidrug transporters: the answer can be simple

2002 • 119 citations

Automated chemical hypothesis generation and database searching with Catalyst®

1995 • 119 citations

A COMBINED APPROACH TO DRUG METABOLISM AND TOXICITY ASSESSMENT

2005 • 117 citations

Greater Than the Sum of Its Parts: Combining Models for Useful ADMET Prediction

2005 • 116 citations

Illuminating drug discovery with biological pathways

2005 • 115 citations

Structural mechanism of the simultaneous binding of two drugs to a multidrug-binding protein

2004 • 114 citations

Rational discovery of novel nuclear hormone receptor antagonists

2000 • 113 citations

Structure, Function, and Molecular Modeling Approaches to the Study of the Intestinal Dipeptide Transporter PepT1

1998 • 109 citations

Structure of the multidrug resistance P-glycoprotein

1997 • 107 citations

Exploring blocker binding to a homology model of the open hERG K⁺ channel using docking and molecular dynamics methods

2005 • 106 citations

Pharmacophore-based discovery of ligands for drug transporters

2006 • 105 citations

Drug block of the hERG potassium channel: Insight from modeling

2007 • 105 citations

Performance of 3D-Database Molecular Docking Studies into Homology Models

2004 • 97 citations

The Prediction of Drug Metabolism, Tissue Distribution, and Bioavailability of 50 Structurally Diverse Compounds in Rat Using Mechanism-Based Absorption, Distribution, and Metabolism Prediction Tools

2007 • 92 citations

Screening Drug-Like Compounds by Docking to Homology Models: A Systematic Study

2005 • 90 citations

Pharmacophore-Based discovery of substituted pyridines as novel dopamine transporter inhibitors

2003 • 86 citations

Insights for Human Ether-a-Go-Go-Related Gene Potassium Channel Inhibition Using Recursive Partitioning and Kohonen and Sammon Mapping Techniques

2006 • 83 citations

A Three-dimensional Model of Human Organic Anion Transporter 1

2006 • 81 citations

Modeling of active transport systems

2002 • 80 citations

Drug Binding Interactions in the Inner Cavity of hERG Channels: Molecular Insights from Structure-Activity Relationships of Clofilium and Ibutilide Analogs

2005 • 79 citations

Structural characteristics of compounds that modulate P-glycoprotein-associated multidrug resistance

1990 • 78 citations

Intestinal membrane transport of drugs and nutrients: genomics of membrane transporters using expression microarrays

2003 • 76 citations

Physiologically based pharmacokinetic modeling as a tool for drug development

1995 • 71 citations

A Conserved Glutamate Residue in Transmembrane Helix 10 Influences Substrate Specificity of Rabbit OCT2 (SLC22A2)

2005 • 71 citations

In silico Predictions of Drug Solubility and Permeability: Two Rate‐limiting Barriers to Oral Drug Absorption

2005 • 70 citations

Validation of Model of Cytochrome P450 2D6: An in Silico Tool for Predicting Metabolism and Inhibition

2004 • 68 citations

In Silico Modeling of Non-Linear Drug Absorption for the P-gp Substrate Talinolol and of Consequences for the Resulting Pharmacodynamic Effect

2006 • 67 citations

Computational approaches to modeling drug transporters

2005 • 66 citations

STRUCTURAL BIOLOGY AND FUNCTION OF SOLUTE TRANSPORTERS: IMPLICATIONS FOR IDENTIFYING AND DESIGNING SUBSTRATES

2002 • 65 citations

Molecular Modeling of PepT1 — Towards a Structure

2006 • 64 citations

Computational Models to Assign Biopharmaceutics Drug Disposition Classification from Molecular Structure

2007 • 63 citations

2D QSAR Modeling and Preliminary Database Searching for Dopamine Transporter Inhibitors Using Genetic Algorithm Variable Selection of Molconn Z Descriptors

2000 • 63 citations

In Vitro and Pharmacophore-Based Discovery of Novel hPEPT1 Inhibitors

2005 • 63 citations

A comparative study of ligand-receptor complex binding affinity prediction methods based on glycogen phosphorylase inhibitors.

1999 • 63 citations

How does P-glycoprotein recognize its substrates?

1998 • 63 citations

IN SILICO AND IN VITRO SCREENING FOR INHIBITION OF CYTOCHROME P450 CYP3A4 BY COMEDICATIONS COMMONLY USED BY PATIENTS WITH CANCER

2006 • 61 citations

Lead Identification for Modulators of Multidrug Resistance based on in silico Screening with a Pharmacophoric Feature Model

2004 • 61 citations

Systems-ADME/Tox: Resources and network approaches

2005 • 61 citations

Noncompartmentally-based pharmacokinetic modeling

2001 • 60 citations

Clinical Pharmacokinetic/Pharmacodynamic and Physiologically based Pharmacokinetic Modeling in New Drug Development: The Capecitabine Experience

2003 • 58 citations

Discovery of a Novel Dopamine Transporter Inhibitor, 4-Hydroxy-1-methyl-4-(4-methylphenyl)-3-piperidyl 4-Methylphenyl Ketone, as a Potential Cocaine Antagonist through 3D-Database Pharmacophore Searching. Molecular Modeling, Structure−Activity Relationships, and Behavioral Pharmacological Studies

2000 • 57 citations

The Discovery of Novel, Structurally Diverse Protein Kinase C Agonists through Computer 3D-Database Pharmacophore Search. Molecular Modeling Studies

1994 • 56 citations

Metabolic Regio- and Stereoselectivity of Cytochrome P450 2D6 towards 3,4-Methylenedioxy-N-alkylamphetamines: in Silico Predictions and Experimental Validation

2005 • 55 citations

Self-Organizing Maps for Identification of New Inhibitors of P-Glycoprotein

2007 • 54 citations

Human membrane transporter database: A web-accessible relational database for drug transport studies and pharmacogenomics

2000 • 52 citations

Compartment modeling

2001 • 51 citations

Pharmacophore-based discovery of 3,4-disubstituted pyrrolidines as a novel class of monoamine transporter inhibitors

2001 • 49 citations

Identification of Novel Farnesyl Protein Transferase Inhibitors Using Three-Dimensional Database Searching Methods

1997 • 47 citations

A NOVEL METHOD FOR VISUALIZING NUCLEAR HORMONE RECEPTOR NETWORKS RELEVANT TO DRUG METABOLISM

2004 • 46 citations

Three-Dimensional Quantitative Structure-Permeability Relationship Analysis for a Series of Inhibitors of Rhinovirus Replication

2001 • 45 citations

Towards understanding the mechanism of action of the multidrug resistance-linked half-ABC transporter ABCG2: A molecular modeling study

2006 • 43 citations

Inhibitors of P-Glycoprotein - Lead Identification and Optimisation

2005 • 41 citations

IN SILICO PREDICTION OF DRUG BINDING TO CYP2D6: IDENTIFICATION OF A NEW METABOLITE OF METOCLOPRAMIDE

2006 • 36 citations

Similarity based SAR (SIBAR) as tool for early ADME profiling.

2002 • 33 citations

Central Nervous System Pharmacokinetics of the Mdr1 P-Glycoprotein Substrate CP-615,003: Intersite Differences and Implications for Human Receptor Occupancy Projections from Cerebrospinal Fluid Exposures

2007 • 32 citations

Application of data mining approaches to drug delivery

2006 • 31 citations

Transporters as Drug Carriers

2009 • 28 citations

Targeting drug-efflux pumps -- a pharmacoinformatic approach.

2005 • 19 citations

Interdependent Effect of P-Glycoprotein-Mediated Drug Efflux and Intracellular Drug Binding on Intracellular Paclitaxel Pharmacokinetics: Application of Computational Modeling

2003 • 17 citations

In silico screening with benzofurane- and benzopyrane-type MDR-modulators

2003 • 15 citations

Role of Transmembrane Domain/Transmembrane Domain Interfaces of PGlycoprotein (ABCB1) in Solute Transport. Convergent Information from Photoaffinity Labeling, Site Directed Mutagenesis and in Silico Importance Prediction

2006 • 14 citations

Similarity‐Based Descriptors (SIBAR) as Tool for QSAR Studies on P‐Glycoprotein Inhibitors: Influence of the Reference Set

2007 • 13 citations

Similarity-based descriptors (SIBAR) – A tool for safe exchange of chemical information?

2005 • 8 citations

Deleted Work

1955 • 0 citations