New predictors for several ADME/Tox properties: Aqueous solubility, human oral absorption, and Ames genotoxicity using topological descriptors

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

Peter Ertl, Bernhard Rohde, Paul M. Selzer · Journal of Medicinal Chemistry · 2000 · 3K citations

Pharmacy, Chemistry, Pharmacology +15

Polar Molecular Surface Properties Predict the Intestinal Absorption of Drugs in Humans

Katrin Palm, Patric Stenberg, Kristina Luthman et al. · Pharmaceutical Research · 1997 · 751 citations

Pharmacy, Pharmacokinetics, Pharmacology +14

Definitive relationships among chemical structure, carcinogenicity and mutagenicity for 301 chemicals tested by the U.S. NTP

John Ashby, Raymond W. Tennant · Mutation Research/Reviews in Genetic Toxicology · 1991 · 685 citations

Pharmacy, Chemistry, Toxicology +15

Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 1. Prediction of intestinal absorption

David E. Clark · Journal of Pharmaceutical Sciences · 1999 · 618 citations

Pharmacy, Biophysics, Chemical Engineering +15

Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices

Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva et al. · Journal of Chemical Information and Computer Sciences · 2001 · 334 citations

Natural Sciences, Chemistry, Computational Chemistry +11