Publications by authors named "Anna Vulpetti"

47Publications

Comprehensive and High-Throughput Exploration of Chemical Space Using Broadband F NMR-Based Screening.

Angew Chem Int Ed Engl 2020 May 3. Epub 2020 May 3.

Global Discovery Chemistry, Novartis Institutes for BioMedical Research, 5300 Chiron Way, Emeryville, CA, 94608, USA.

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http://dx.doi.org/10.1002/anie.202002463DOI Listing
May 2020

Fluorine NMR functional screening: from purified enzymes to human intact living cells.

J Biomol NMR 2020 Apr 28. Epub 2020 Apr 28.

Global Discovery Chemistry, Novartis Institutes for Biomedical Research, 4002, Basel, Switzerland.

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http://dx.doi.org/10.1007/s10858-020-00311-3DOI Listing
April 2020

Design of Potent and Selective Covalent Inhibitors of Bruton's Tyrosine Kinase Targeting an Inactive Conformation.

ACS Med Chem Lett 2019 Oct 6;10(10):1467-1472. Epub 2019 Sep 6.

Global Discovery Chemistry, Autoimmunity, Transplantation & Inflammation, Chemical Biology & Therapeutics, and PK Sciences, Novartis Institutes for BioMedical Research, Novartis Campus, CH-4002 Basel, Switzerland.

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http://dx.doi.org/10.1021/acsmedchemlett.9b00317DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6792172PMC
October 2019

Ligand-Based Fluorine NMR Screening: Principles and Applications in Drug Discovery Projects.

J Med Chem 2019 Mar 29;62(5):2218-2244. Epub 2018 Oct 29.

Global Discovery Chemistry , Novartis Institutes for Biomedical Research , 4002 Basel , Switzerland.

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http://pubs.acs.org/doi/10.1021/acs.jmedchem.8b01210
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http://dx.doi.org/10.1021/acs.jmedchem.8b01210DOI Listing
March 2019

Synthesis and Biological Evaluation of New Triazolo- and Imidazolopyridine RORγt Inverse Agonists.

ChemMedChem 2016 12 30;11(24):2640-2648. Epub 2016 Nov 30.

Global Discovery Chemistry, Novartis Institutes for BioMedical Research, Novartis Campus, 4002, Basel, Switzerland.

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http://dx.doi.org/10.1002/cmdc.201600500DOI Listing
December 2016

Weak Intermolecular Hydrogen Bonds with Fluorine: Detection and Implications for Enzymatic/Chemical Reactions, Chemical Properties, and Ligand/Protein Fluorine NMR Screening.

Chemistry 2016 May 26;22(22):7592-601. Epub 2016 Apr 26.

Novartis Institutes for Biomedical Research, Global Discovery Chemistry, CADD, 4002, Basel, Switzerland.

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http://dx.doi.org/10.1002/chem.201600446DOI Listing
May 2016

Fluorine as a hydrogen-bond acceptor: experimental evidence and computational calculations.

Chemistry 2014 Aug 17;20(35):11058-68. Epub 2014 Jul 17.

University of Neuchâtel, Faculty of Science, 2000 Neuchâtel (Switzerland).

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http://dx.doi.org/10.1002/chem.201402858DOI Listing
August 2014

Quality Issues with Public Domain Chemogenomics Data.

Mol Inform 2013 Dec 8;32(11-12):898-905. Epub 2013 Sep 8.

Computer-Aided Drug Design, Novartis Institutes for Biomedical Research, Postfach, 4002 Basel, Switzerland.

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http://dx.doi.org/10.1002/minf.201300051DOI Listing
December 2013

Design and generation of highly diverse fluorinated fragment libraries and their efficient screening with improved (19) F NMR methodology.

ChemMedChem 2013 Dec 11;8(12):2057-69. Epub 2013 Oct 11.

Global Discovery Chemistry, Novartis Institutes for Biomedical Research, 4002 Basel (Switzerland).

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http://doi.wiley.com/10.1002/cmdc.201300351
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http://dx.doi.org/10.1002/cmdc.201300351DOI Listing
December 2013

Comparability of mixed IC₅₀ data - a statistical analysis.

PLoS One 2013 16;8(4):e61007. Epub 2013 Apr 16.

Global Discovery Chemistry, Novartis Institutes for Biomedical Research, Basel, Switzerland.

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http://journals.plos.org/plosone/article?id=10.1371/journal.pone.0061007PLOS
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3628986PMC
November 2013

Subpocket analysis method for fragment-based drug discovery.

J Chem Inf Model 2013 Jan 17;53(1):131-41. Epub 2013 Jan 17.

Novartis Institutes for Biomedical Research, Postfach, CH-4002 Basel, Switzerland.

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http://dx.doi.org/10.1021/ci300523rDOI Listing
January 2013

Chemogenomics in drug discovery: computational methods based on the comparison of binding sites.

Future Med Chem 2012 Oct;4(15):1971-9

Novartis Institutes for Biomedical Research, CADD, Basel, Switzerland.

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http://dx.doi.org/10.4155/fmc.12.147DOI Listing
October 2012

Technical and practical aspects of (19) F NMR-based screening: toward sensitive high-throughput screening with rapid deconvolution.

Magn Reson Chem 2012 Sep 23;50(9):592-7. Epub 2012 Jul 23.

Department of Chemistry, University of Neuchâtel, CH 2000, Neuchâtel, Switzerland.

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http://dx.doi.org/10.1002/mrc.3842DOI Listing
September 2012

The experimental uncertainty of heterogeneous public K(i) data.

J Med Chem 2012 Jun 29;55(11):5165-73. Epub 2012 May 29.

Novartis Institutes for BioMedical Research, Novartis Pharma AG, Forum 1, Novartis Campus, CH-4056 Basel, Switzerland.

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http://pubs.acs.org/doi/10.1021/jm300131x
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http://dx.doi.org/10.1021/jm300131xDOI Listing
June 2012

Fluorine local environment: from screening to drug design.

Drug Discov Today 2012 Aug 3;17(15-16):890-7. Epub 2012 Apr 3.

Novartis Institutes for Biomedical Research, Global Discovery Chemistry, CADD, CH 4002 Basel, Switzerland.

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https://linkinghub.elsevier.com/retrieve/pii/S13596446120011
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http://dx.doi.org/10.1016/j.drudis.2012.03.014DOI Listing
August 2012

Intermolecular and intramolecular hydrogen bonds involving fluorine atoms: implications for recognition, selectivity, and chemical properties.

ChemMedChem 2012 Feb 19;7(2):262-72. Epub 2012 Jan 19.

Department of Chemistry, University of Neuchâtel, Avenue de Bellevaux 51, 2000 Neuchâtel, Swizerland.

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http://doi.wiley.com/10.1002/cmdc.201100483
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http://dx.doi.org/10.1002/cmdc.201100483DOI Listing
February 2012

Large-Scale Evaluation of CavBase for Analyzing the Polypharmacology of Kinase Inhibitors.

Mol Inform 2011 Dec 30;30(11-12):923-5. Epub 2011 Nov 30.

CADD, Global Discovery Chemistry, Novartis Institutes for Biomedical Research, CH4002 Basel, Switzerland.

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http://dx.doi.org/10.1002/minf.201100112DOI Listing
December 2011

Fluorine-protein interactions and ¹⁹F NMR isotropic chemical shifts: An empirical correlation with implications for drug design.

ChemMedChem 2011 Jan;6(1):104-14

Italian Institute of Technology, Drug Discovery and Development Department, Genova, Italy.

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http://doi.wiley.com/10.1002/cmdc.201000412
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http://dx.doi.org/10.1002/cmdc.201000412DOI Listing
January 2011

Combined use of computational chemistry, NMR screening, and X-ray crystallography for identification and characterization of fluorophilic protein environments.

Proteins 2010 Dec;78(16):3281-91

Global Chemistry Discovery, Novartis Institutes for Biomedical Research, CH-4002 Basel, Switzerland.

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http://doi.wiley.com/10.1002/prot.22836
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http://dx.doi.org/10.1002/prot.22836DOI Listing
December 2010

Predicting polypharmacology by binding site similarity: from kinases to the protein universe.

J Chem Inf Model 2010 Aug;50(8):1418-31

CADD, Global Discovery Chemistry, Novartis Institutes for Biomedical Research, CH4002 Basel, Switzerland.

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http://pubs.acs.org/doi/abs/10.1021/ci1001263
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http://dx.doi.org/10.1021/ci1001263DOI Listing
August 2010

Tautomer preference in PDB complexes and its impact on structure-based drug discovery.

J Chem Inf Model 2010 Jun;50(6):1062-74

CADD, Global Discovery Chemistry, Novartis Institutes for Biomedical Research, CH4002 Basel, Switzerland.

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http://dx.doi.org/10.1021/ci900501cDOI Listing
June 2010

Design and NMR-based screening of LEF, a library of chemical fragments with different local environment of fluorine.

J Am Chem Soc 2009 Sep;131(36):12949-59

Novartis Institute for Biomedical Research, Novartis Pharma AG, CH-4002 Basel, Switzerland.

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http://pubs.acs.org/doi/abs/10.1021/ja905207t
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http://dx.doi.org/10.1021/ja905207tDOI Listing
September 2009

Polyfluorinated amino acids for sensitive 19F NMR-based screening and kinetic measurements.

J Am Chem Soc 2007 May 7;129(17):5665-72. Epub 2007 Apr 7.

Chemistry Department, Nerviano Medical Sciences, Viale Pasteur 10, 20014 Nerviano, Milano, Italy.

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http://dx.doi.org/10.1021/ja069128sDOI Listing
May 2007

NMR-based quality control approach for the identification of false positives and false negatives in high throughput screening.

Curr Drug Discov Technol 2006 Jun;3(2):115-24

Chemistry Department Nerviano Medical Sciences, Viale Pasteur 10, 20014 Nerviano, Milan, Italy.

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http://dx.doi.org/10.2174/157016306778108875DOI Listing
June 2006

3-Amino-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazoles: a new class of CDK2 inhibitors.

Bioorg Med Chem Lett 2006 Feb 14;16(4):1084-90. Epub 2005 Nov 14.

Department of Chemistry, Nerviano Medical Science, BU-Oncology, Via Pasteur 10, 20014 Nerviano MI, Italy.

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http://dx.doi.org/10.1016/j.bmcl.2005.10.071DOI Listing
February 2006

Structure-based drug design to the discovery of new 2-aminothiazole CDK2 inhibitors.

J Mol Graph Model 2006 Mar 2;24(5):341-8. Epub 2005 Nov 2.

Department of Chemistry, Nerviano Medical Sciences, Discovery Research Oncology, Viale Pasteur 10, 20014 Nerviano (MI), Italy.

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http://dx.doi.org/10.1016/j.jmgm.2005.09.012DOI Listing
March 2006

Structure-based approaches to improve selectivity: CDK2-GSK3beta binding site analysis.

J Chem Inf Model 2005 Sep-Oct;45(5):1282-90

Nerviano Medical Sciences, Viale Pasteur 10, 20014 Nerviano (MI), Italy.

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http://dx.doi.org/10.1021/ci0500280DOI Listing
December 2005

An analysis of the binding modes of ATP-competitive CDK2 inhibitors as revealed by X-ray structures of protein-inhibitor complexes.

Curr Med Chem Anticancer Agents 2005 Sep;5(5):561-73

Department of Chemistry, BU-Oncology, Nerviano Medical Sciences, Via Pasteur, 10, 20014 Nerviano (MI), Italy.

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http://dx.doi.org/10.2174/1568011054866928DOI Listing
September 2005

Virtual screening to enrich a compound collection with CDK2 inhibitors using docking, scoring, and composite scoring models.

Proteins 2005 Sep;60(4):629-43

Computational Sciences, Department of Chemistry, Nerviano Medical Science, Viale Pasteur 10, 20014 Nerviano, MI, Italy.

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http://dx.doi.org/10.1002/prot.20473DOI Listing
September 2005

Benzodipyrazoles: a new class of potent CDK2 inhibitors.

Bioorg Med Chem Lett 2005 Mar;15(5):1315-9

Chemistry Department, Nerviano Medical Sciences, Oncology Business Unit, Viale Pasteur 10, 20014 Nerviano (MI), Italy.

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http://dx.doi.org/10.1016/j.bmcl.2005.01.023DOI Listing
March 2005

Sequence and structural analysis of kinase ATP pocket residues.

Farmaco 2004 Oct;59(10):759-65

Computational Sciences, Nerviano Medical Science, Viale Pasteur 10, 20014 Nerviano (MI), Italy.

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http://dx.doi.org/10.1016/j.farmac.2004.05.010DOI Listing
October 2004

Novel scoring functions comprising QXP, SASA, and protein side-chain entropy terms.

J Chem Inf Comput Sci 2004 May-Jun;44(3):882-93

Computational Sciences, Pharmacia Italia, Pfizer Group, Viale Pasteur 10, 20014 Nerviano, Milan, Italy.

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http://dx.doi.org/10.1021/ci0499626DOI Listing
March 2005

Assessment of docking poses: interactions-based accuracy classification (IBAC) versus crystal structure deviations.

J Chem Inf Comput Sci 2004 May-Jun;44(3):871-81

Computational Sciences, Pharmacia Italia, Pfizer Group, Viale Pasteur 10, 20014 Nerviano, Milan, Italy.

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http://dx.doi.org/10.1021/ci049970mDOI Listing
March 2005