P Ertl

Summary

Affiliation: Novartis Institutes for BioMedical Research

Publications

  1. ncbi request reprint Cheminformatics analysis of organic substituents: identification of the most common substituents, calculation of substituent properties, and automatic identification of drug-like bioisosteric groups
    Peter Ertl
    Novartis Pharma AG, Molecular Simulation Group, WKL 125 14 20, CH 4002 Basel, Switzerland
    J Chem Inf Comput Sci 43:374-80. 2003
  2. ncbi request reprint Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport properties
    P Ertl
    Cheminformatics, Novartis Pharma AG, WKL 490 4 35, CH 4002 Basel, Switzerland
    J Med Chem 43:3714-7. 2000
  3. ncbi request reprint Web-based cheminformatics and molecular property prediction tools supporting drug design and development at Novartis
    P Ertl
    Novartis Institute for Biomedical Research, WKL 125 14 20, CH 4002 Basel, Switzerland
    SAR QSAR Environ Res 14:321-8. 2003
  4. ncbi request reprint Computational modeling of a binding conformation of the intermediate L-histidinal to histidinol dehydrogenase
    K Gohda
    Research and Development Department, Ciba Geigy AG, Basel, Switzerland
    J Chem Inf Comput Sci 41:196-201. 2001

Collaborators

Detail Information

Publications4

  1. ncbi request reprint Cheminformatics analysis of organic substituents: identification of the most common substituents, calculation of substituent properties, and automatic identification of drug-like bioisosteric groups
    Peter 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...
  2. ncbi request reprint Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport properties
    P 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...
  3. ncbi request reprint Web-based cheminformatics and molecular property prediction tools supporting drug design and development at Novartis
    P 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...
  4. ncbi request reprint Computational modeling of a binding conformation of the intermediate L-histidinal to histidinol dehydrogenase
    K 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...