Explorations into modeling human oral bioavailability

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

1997 • 9,861 citations

Molecular Properties That Influence the Oral Bioavailability of Drug Candidates

2002 • 6,592 citations

Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges

1980 • 3,898 citations

Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties

2000 • 2,664 citations

Prediction of Drug Absorption Using Multivariate Statistics

2000 • 1,522 citations

Additivity methods in molecular polarizability

1990 • 789 citations

Neural networks in chemistry and drug design

1999 • 735 citations

Role of intestinal P-glycoprotein (mdr1) in interpatient variation in the oral bioavailability of cyclosporine*

1997 • 675 citations

Development and use of charged partial surface area structural descriptors in computer-assisted quantitative structure-property relationship studies

1990 • 633 citations

Property-Based Design: Optimization of Drug Absorption and Pharmacokinetics

2001 • 590 citations

A new model for calculating atomic charges in molecules

1978 • 541 citations

Role of P-Glycoprotein and Cytochrome P450 3A in Limiting Oral Absorption of Peptides and Peptidomimetics†

1998 • 418 citations

Autocorrelation of Molecular Surface Properties for Modeling Corticosteroid Binding Globulin and Cytosolic Ah Receptor Activity by Neural Networks

1995 • 317 citations

QSAR Model for Drug Human Oral Bioavailability

2000 • 297 citations

Contributions of hepatic and intestinal metabolism and P-glycoprotein to cyclosporine and tacrolimus oral drug delivery

1997 • 283 citations

Descriptions of molecular shape applied in studies of structure/activity and structure/property relationships

1987 • 225 citations

The emerging importance of predictive ADME simulation in drug discovery

2002 • 225 citations

ADME Evaluation in Drug Discovery. 7. Prediction of Oral Absorption by Correlation and Classification

2006 • 197 citations

ADME Evaluation in Drug Discovery. 6. Can Oral Bioavailability in Humans Be Effectively Predicted by Simple Molecular Property-Based Rules?

2007 • 165 citations

Influence of Molecular Flexibility and Polar Surface Area Metrics on Oral Bioavailability in the Rat

2004 • 159 citations

Metabolism and transport of the macrolide immunosuppressant sirolimus in the small intestine.

1998 • 144 citations

Locating Biologically Active Compounds in Medium-Sized Heterogeneous Datasets by Topological Autocorrelation Vectors: Dopamine and Benzodiazepine Agonists

1996 • 134 citations

THE PHARMACOLOGICAL ROLE OF P-GLYCOPROTEIN IN THE INTESTINAL EPITHELIUM

1998 • 130 citations

A two-step chirality transfer from (−)-endo- to (−)-exo-tricyclo[5.2.1.026]deca-4,8-dien-3-one

1993 • 110 citations

Quantitative models of gas-phase proton-transfer reactions involving alcohols, ethers, and their thio analogs. Correlation analyses based on residual electronegativity and effective polarizability

1984 • 72 citations

Asymmetric synthesis of chiral spirocyclanes: Selective formation of 2-acyloxy-1-oxospiro[4.n]alkanes by regio- and stereoselective rearrangement of α,β-epoxy acylates in bicyclo[n.3.0]alkane systems

1995 • 42 citations

Non-congeneric Structure-Pharmacokinetic Property Correlation Studies Using Fuzzy Adaptive Least-Squares: Oral Bioavailability.

1994 • 29 citations