Research Topics
| Peter ErtlSummaryAffiliation: Novartis Institutes for BioMedical Research Publications
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Detail Information
Publications
In silico identification of bioisosteric functional groupsPeter Ertl
Novartis Institutes for BioMedical Research, Basel, Switzerland
Curr Opin Drug Discov Devel 10:281-8. 2007..Examples of tools that help chemists to navigate within the group functional property space are also provided...- Natural product-likeness score and its application for prioritization of compound librariesPeter Ertl
Novartis Institutes for BioMedical Research, CH 4002 Basel, Switzerland
J Chem Inf Model 48:68-74. 2008.... - Cheminformatics analysis of natural products: lessons from nature inspiring the design of new drugsPeter Ertl
Novartis Institutes for BioMedical Research, 4002 Basel, Switzerland
Prog Drug Res 66:217, 219-35. 2008.... - Quest for the rings. In silico exploration of ring universe to identify novel bioactive heteroaromatic scaffoldsPeter Ertl
Novartis Institutes for BioMedical Research, CH 4002 Basel, Switzerland
J Med Chem 49:4568-73. 2006.... - Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributionsPeter Ertl
Novartis Institutes for BioMedical Research, Novartis Campus, CH 4002 Basel, Switzerland
J Cheminform 1:8. 2009..The development and validation of such a method that is able to characterize molecule synthetic accessibility as a score between 1 (easy to make) and 10 (very difficult to make) is described in this article... - Molecular structure input on the webPeter Ertl
Novartis Institutes for BioMedical Research, Novartis Campus, CH 4056 Basel, Switzerland
J Cheminform 2:1. 2010..Modern Ajax server-side molecule editors are also presented. And finally, the possible future direction of web-based molecule editing, based on technologies like JavaScript and Flash, is discussed... - Designing drugs on the internet? Free web tools and services supporting medicinal chemistryPeter Ertl
Novartis Institutes for BioMedical Research, Basel, Switzerland
Curr Top Med Chem 7:1491-501. 2007..In this paper, we provide an overview of some of the more important of these and, in particular, the freely accessible resources that are currently available... - Applications of self-organizing neural networks in virtual screening and diversity selectionPaul Selzer
Novartis Institutes for BioMedical Research, Cheminformatics, CH 4002 Basel, Switzerland
J Chem Inf Model 46:2319-23. 2006..The methods described have also been implemented as an easy-to-use Web tool, allowing chemists to perform interactive neural network experiments on the Novartis intranet... - The scaffold tree: an efficient navigation in the scaffold universePeter Ertl
Novartis Institutes for BioMedical Research, Basel, Switzerland
Methods Mol Biol 672:245-60. 2011..References to several computer programs, including also free tools available on the Internet, allowing to perform classification and visualization of molecules based on their scaffolds are also provided... - Clustering and rule-based classifications of chemical structures evaluated in the biological activity spaceAnsgar Schuffenhauer
Novartis Institutes for BioMedical Research, CH 4002 Basel, Switzerland
J Chem Inf Model 47:325-36. 2007..On the other hand, clustering based on chemical fingerprints is superior if fewer and larger classes are required, and some loss of homogeneity in biological activity can be accepted... - Complex molecules: do they add value?Paul Selzer
Information and Knowledge Management at Novartis, InSilico Sciences, Novartis Institutes for BioMedical Research, CH 4002 Basel, Switzerland
Curr Opin Chem Biol 9:310-6. 2005..However, complexity must be balanced with other molecular properties because more complex molecules have a higher probability to exhibit pharmacokinetic problems... - Estimation of pKa for druglike compounds using semiempirical and information-based descriptorsStephen Jelfs
Novartis Institutes for BioMedical Research, Basel, Switzerland
J Chem Inf Model 47:450-9. 2007..The resultant speed and accuracy of the approach has also enabled the development of Web application on the Novartis intranet for pKa prediction... - The scaffold tree--visualization of the scaffold universe by hierarchical scaffold classificationAnsgar Schuffenhauer
Novartis Institutes for BioMedical Research, CH 4002 Basel, Switzerland
J Chem Inf Model 47:47-58. 2007..The examples shown demonstrate that the classification procedure handles robustly synthetic structures and natural products... - Relationships between Molecular Complexity, Biological Activity, and Structural DiversityAnsgar Schuffenhauer
Novartis Institutes for BioMedical Research, CH 4002 Basel, Switzerland
J Chem Inf Model 46:525-35. 2006..None of the diversity selection methods studied, namely OptiSim, divisive K-means clustering, and self-organizing maps, yielded subsets covering the activity space of the IC50 summary data set better than subsets selected randomly... - Mining for bioactive scaffolds with scaffold networks: improved compound set enrichment from primary screening dataThibault Varin
Novartis Institutes for BioMedical Research, Forum 1, Novartis Campus, CH 4056 Basel, Switzerland
J Chem Inf Model 51:1528-38. 2011..We suggest visualizing scaffold networks as islands of active scaffolds... - Computational approaches to determine drug solubilityBernard Faller
Novartis Institutes for BioMedical Research, Novartis Campus, CH 4056 Basel, Basel, Switzerland
Adv Drug Deliv Rev 59:533-45. 2007.... - Introducing the consensus modeling concept in genetic algorithms: application to interpretable discriminant analysisMilan Ganguly
Novartis Institutes for BioMedical Research, Basel, CH-4002, Switzerland
J Chem Inf Model 46:2110-24. 2006.... - Compound set enrichment: a novel approach to analysis of primary HTS dataThibault Varin
Novartis Institutes for BioMedical Research, Novartis Pharma AG, Forum 1, Novartis Campus, CH 4056 Basel, Switzerland, and 250 Massachusetts Avenue, Cambridge, Massachusetts 02139, USA
J Chem Inf Model 50:2067-78. 2010..These results suggest that this method might have utility in the rational selection of active classes of compounds (and not just individual active compounds) for followup and validation... - Evolution of the physicochemical properties of marketed drugs: can history foretell the future?Bernard Faller
Novartis Institutes for BioMedical Research, Basel, Switzerland
Drug Discov Today 16:976-84. 2011..In this new territory, semi-empirical rules derived from knowledge accumulated from historic, older molecules are not necessarily valid and different liabilities become more prominent... - Virtual computational chemistry laboratory--design and descriptionIgor V Tetko
Institute of Bioorganic and Petroleum Chemistry, Kyiv, Ukraine
J Comput Aided Mol Des 19:453-63. 2005..In this article we review the main features and statistics of the developed system that can be used as a prototype for academic and industry models... - Charting biologically relevant chemical space: a structural classification of natural products (SCONP)Marcus A Koch
Department of Chemical Biology, Max Planck Institute of Molecular Physiology, Dortmund, Germany
Proc Natl Acad Sci U S A 102:17272-7. 2005..11beta-hydroxysteroid dehydrogenase type 1 is a target in the development of new therapies for the treatment of diabetes, the metabolic syndrome, and obesity...