DemQSAR: predicting human volume of distribution and clearance of drugs

In-Silico ADME Models: A General Assessment of their Utility in Drug Discovery Applications

(2011) M. Paul Gleeson et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Probing the links between in vitro potency, ADMET and physicochemical parameters

(2011) M. Paul Gleeson et al.   NATURE REVIEWS DRUG DISCOVERY

Using Open Source Computational Tools for Predicting Human Metabolic Stability and Additional Absorption, Distribution, Metabolism, Excretion, and Toxicity Properties

(2010) R. R. Gupta et al.   DRUG METABOLISM AND DISPOSITION

Predicting Total Clearance in Humans from Chemical Structure

(2010) Melvin J. Yu   Journal of Chemical Information and Modeling

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

Best Practices for QSAR Model Development, Validation, and Exploitation

(2010) Alexander Tropsha   Molecular Informatics

Incorporating Human Dosimetry and Exposure into High-Throughput In Vitro Toxicity Screening

(2010) Daniel M. Rotroff et al.   TOXICOLOGICAL SCIENCES

Evaluation of Recombinant Cytochrome P450 Enzymes as an in Vitro System for Metabolic Clearance Predictions

(2009) R. A. Stringer et al.   DRUG METABOLISM AND DISPOSITION

In Silico Prediction of Volume of Distribution in Human Using Linear and Nonlinear Models on a 669 Compound Data Set

(2009) Giuliano Berellini et al.   JOURNAL OF MEDICINAL CHEMISTRY

How not to develop a quantitative structure–activity or structure–property relationship (QSAR/QSPR)

(2009) J.C. Dearden et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

In Silico Prediction of Drug Properties

(2008) M. Hutter   CURRENT MEDICINAL CHEMISTRY

Medicinal Chemistry and the Molecular Operating Environment (MOE): Application of QSAR and Molecular Docking to Drug Discovery

(2008) Santiago Vilar et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 670 Drug Compounds

(2008) R. S. Obach et al.   DRUG METABOLISM AND DISPOSITION