Publications by authors named "Josef Scheiber"

20Publications

xMaP-An Interpretable Alignment-Free Four-Dimensional Quantitative Structure-Activity Relationship Technique Based on Molecular Surface Properties and Conformer Ensembles.

J Chem Inf Model 2018 01 2;58(1):165-181. Epub 2018 Jan 2.

Institute of Medicinal and Pharmaceutical Chemistry, University of Technology Braunschweig , Beethovenstrasse 55, D 38106 Braunschweig, Germany.

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January 2018

Backtranslating clinical knowledge for use in cheminformatics--what is the potential?

Authors:
Josef Scheiber

Bioorg Med Chem 2012 Sep 4;20(18):5461-3. Epub 2012 May 4.

BioVariance, Garmischer Str. 4/V, 80339 Munich, Germany.

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September 2012

How can we enable drug discovery informatics for personalized healthcare?

Authors:
Josef Scheiber

Expert Opin Drug Discov 2011 Mar 16;6(3):219-24. Epub 2011 Jan 16.

Roche Diagnostics GmbH, Pharma Research & Early Development (pRED), Disease & Translational Informatics, Nonnenwald 2, 82377 Penzberg, Bavaria, Germany +49 8856 60 3856 ;

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March 2011

Chemogenomic analysis of safety profiling data.

Methods Mol Biol 2009 ;575:207-23

Novartis Institutes for BioMedical Research, Novartis Pharma AG, Basel, Switzerland.

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February 2010

Plate-based diversity selection based on empirical HTS data to enhance the number of hits and their chemical diversity.

J Biomol Screen 2009 Jul 16;14(6):690-9. Epub 2009 Jun 16.

Lead Discovery Informatics, Center for Proteomic Chemistry Novartis Institutes for BioMedical Research, Cambridge, Massachusetts 02139, USA.

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July 2009

Gaining insight into off-target mediated effects of drug candidates with a comprehensive systems chemical biology analysis.

J Chem Inf Model 2009 Feb;49(2):308-17

Lead Discovery Informatics and Preclinical Safety Profiling, CPC, Novartis Institutes for Biomedical Research, 250 Massachussetts Avenue, Cambridge, Massachusetts 02139, USA.

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February 2009

Mapping adverse drug reactions in chemical space.

J Med Chem 2009 May;52(9):3103-7

Lead Discovery Informatics, CPC, Novartis Institutes for Biomedical Research, 250 Massachussetts Avenue, Cambridge, Massachusetts 02139, USA.

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May 2009

Use of ligand based models for protein domains to predict novel molecular targets and applications to triage affinity chromatography data.

J Proteome Res 2009 May;8(5):2575-85

Center for Proteomic Chemistry, Lead Discovery Informatics, Developmental and Molecular Pathways, and Global Discovery Chemistry, Chemogenetics and Proteomics, Novartis Institutes for BioMedical Research, Inc., Cambridge, Massachusetts 02139, USA.

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May 2009

How similar are similarity searching methods? A principal component analysis of molecular descriptor space.

J Chem Inf Model 2009 Jan;49(1):108-19

Center for Proteomic Chemistry, Lead Discovery Informatics, Novartis Institutes for BioMedical Research Inc., 250 Massachusetts Avenue, Cambridge, Massachusetts 02139, USA.

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January 2009

"Virtual fragment linking": an approach to identify potent binders from low affinity fragment hits.

J Med Chem 2008 Apr 22;51(8):2481-91. Epub 2008 Mar 22.

Center for Proteomic Chemistry, Novartis Institutes for BioMedical Research, Inc., 250 Massachusetts Avenue, Cambridge, Massachusetts 02139, USA.

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April 2008

Understanding false positives in reporter gene assays: in silico chemogenomics approaches to prioritize cell-based HTS data.

J Chem Inf Model 2007 Jul-Aug;47(4):1319-27. Epub 2007 Jul 4.

Lead Discovery Center, Novartis Institutes for Biomedical Research Inc., 250 Massachusetts Avenue, Cambridge, Massachusetts 02139, USA.

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October 2007

Analysis of pharmacology data and the prediction of adverse drug reactions and off-target effects from chemical structure.

ChemMedChem 2007 Jun;2(6):861-73

Lead Finding Platform, Novartis Institutes for BioMedical Research Inc. 250 Massachusetts Ave., Cambridge, Massachusetts 02139, USA.

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June 2007

Targeting acetylcholinesterase to treat neurodegeneration.

Expert Opin Ther Targets 2007 Feb;11(2):161-79

Institute of Pharmacy and Food Chemistry, University of Würzburg, Am Hubland, 97074 Würzburg, Germany.

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February 2007

Aziridide-based inhibitors of cathepsin L: synthesis, inhibition activity, and docking studies.

ChemMedChem 2006 Oct;1(10):1126-41

Institute of Pharmacy and Food Chemistry, Department of Pharmaceutical/Medicinal Chemistry, University of Würzburg, Am Hubland, Würzburg, Germany.

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October 2006

Charge interactions do the job: a combined statistical and combinatorial approach to finding artificial receptors for binding tetrapeptides in water.

Angew Chem Int Ed Engl 2005 Nov;44(44):7208-12

Universität Würzburg, Institut für Organische Chemie, Am Hubland, 97074 Würzburg, Germany.

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November 2005