- Cheminformatics analysis of organic substituents: identification of the most common substituents, calculation of substituent properties, and automatic identification of drug-like bioisosteric groupsPeter Ertl
Novartis Pharma AG, Molecular Simulation Group, WKL 125 14 20, CH 4002 Basel, Switzerland
J Chem Inf Comput Sci 43:374-80. 2003..Various possible applications of such a large database of drug-like substituents characterized by calculated properties are discussed and illustrated by reference to a Web-based tool for automatic identification of bioisosteric groups...
- Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport propertiesP Ertl
Cheminformatics, Novartis Pharma AG, WKL 490 4 35, CH 4002 Basel, Switzerland
J Med Chem 43:3714-7. 2000..This article describes the new methodology and shows the results of validation studies based on sets of published absorption data, including intestinal absorption, Caco-2 monolayer penetration, and blood-brain barrier penetration...
- Web-based cheminformatics and molecular property prediction tools supporting drug design and development at NovartisP Ertl
Novartis Institute for Biomedical Research, WKL 125 14 20, CH 4002 Basel, Switzerland
SAR QSAR Environ Res 14:321-8. 2003..Information about the web technology used is also provided...
- Computational modeling of a binding conformation of the intermediate L-histidinal to histidinol dehydrogenaseK Gohda
Research and Development Department, Ciba Geigy AG, Basel, Switzerland
J Chem Inf Comput Sci 41:196-201. 2001..This comparison supported our predicted conformation...