Gabriele Cruciani

Gabriele Cruciani

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Gabriele Cruciani

Publications by authors named "Gabriele Cruciani"

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A computational study toward the "personalized" activity of alternariol - Does it matter for safe food at individual level?

Food Chem Toxicol 2019 Aug 22;130:199-206. Epub 2019 May 22.

Department of Food and Drug, University of Parma, Area Parco delle Scienze 27/A, 43124, Parma, Italy.

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http://dx.doi.org/10.1016/j.fct.2019.05.033DOI Listing
August 2019

How computational chemistry develops: a tribute to Peter Goodford.

J Comput Aided Mol Des 2019 Aug;33(8):699-703

Science For Solutions, LLC, Princeton Junction, New Jersey, United States.

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http://dx.doi.org/10.1007/s10822-019-00217-9DOI Listing
August 2019

Redox lipidomics and adductomics - Advanced analytical strategies to study oxidized lipids and lipid-protein adducts.

Free Radic Biol Med 2019 Jul 29. Epub 2019 Jul 29.

Department of Biosciences, School of Life and Health Sciences, Aston University, Birmingham, UK. Electronic address:

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http://dx.doi.org/10.1016/j.freeradbiomed.2019.07.027DOI Listing
July 2019

Interaction of Mycotoxin Alternariol with Serum Albumin.

Int J Mol Sci 2019 May 12;20(9). Epub 2019 May 12.

Department of Pharmacology, Faculty of Pharmacy, University of Pécs, Szigeti út 12, H-7642 Pécs; Hungary.

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http://dx.doi.org/10.3390/ijms20092352DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6539399PMC
May 2019

Computational solutions in redox lipidomics - Current strategies and future perspectives.

Free Radic Biol Med 2019 Apr 26. Epub 2019 Apr 26.

Institute of Bioanalytical Chemistry, Faculty of Chemistry and Mineralogy, University of Leipzig, Germany; Center for Biotechnology and Biomedicine, University of Leipzig, Deutscher Platz 5, Leipzig, Germany. Electronic address:

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http://dx.doi.org/10.1016/j.freeradbiomed.2019.04.027DOI Listing
April 2019

On the Mechanism of Action of Anti-Inflammatory Activity of Hypericin: An In Silico Study Pointing to the Relevance of Janus Kinases Inhibition.

Molecules 2018 Nov 22;23(12). Epub 2018 Nov 22.

Department of Food and Drug, University of Parma, Area Parco delle Scienze 27/A, 43124 Parma, Italy.

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http://dx.doi.org/10.3390/molecules23123058DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6321526PMC
November 2018

Electrostatic recognition in substrate binding to serine proteases.

J Mol Recognit 2018 10 22;31(10):e2727. Epub 2018 May 22.

Institute of General, Inorganic and Theoretical Chemistry, and Center for Molecular Biosciences Innsbruck (CMBI), University of Innsbruck, Innsbruck, Austria.

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http://dx.doi.org/10.1002/jmr.2727DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6175425PMC
October 2018

Synthetic Peptide Libraries. From random mixtures to in vivo testing.

Curr Med Chem 2018 07 15. Epub 2018 Jul 15.

Istituto di Biostrutture e Bioimmagini del CNR and CIRPeB, Università Federico II di Napoli, via Mezzocannone, 16, 80134, Napoli, Italy

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http://eurekaselect.com/163785
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http://dx.doi.org/10.2174/0929867325666180716110833DOI Listing
July 2018

From Experiments to a Fast Easy-to-Use Computational Methodology to Predict Human Aldehyde Oxidase Selectivity and Metabolic Reactions.

J Med Chem 2018 01 29;61(1):360-371. Epub 2017 Dec 29.

Department of Chemistry, Biology and Biotechnology, University of Perugia , via Elce di Sotto 8, 06123 Perugia, Italy.

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http://dx.doi.org/10.1021/acs.jmedchem.7b01552DOI Listing
January 2018

Decoding the Structural Basis For Carbapenem Hydrolysis By Class A β-lactamases: Fishing For A Pharmacophore.

Curr Drug Targets 2016 ;17(9):983-1005

Department of Life Sciences, University of Modena and Reggio Emilia, Via Campi 183, 41125, Modena, Italy.

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http://dx.doi.org/10.2174/1389450116666151001104448DOI Listing
September 2017

Side-Chain Modified Ergosterol and Stigmasterol Derivatives as Liver X Receptor Agonists.

J Med Chem 2017 08 25;60(15):6548-6562. Epub 2017 Jul 25.

Istituto Scientifico Ospedale San Raffaele (IRCCS) , Via Olgettina, 58-20132 Milano, Italy.

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http://dx.doi.org/10.1021/acs.jmedchem.7b00091DOI Listing
August 2017

ADME-Space: a new tool for medicinal chemists to explore ADME properties.

Sci Rep 2017 07 25;7(1):6359. Epub 2017 Jul 25.

Laboratory of Chemometrics, Department of Chemistry, Biology and Biotechnology, University of Perugia, Via Elce di Sotto 8, 06123, Perugia, Italy.

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http://www.nature.com/articles/s41598-017-06692-0
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http://dx.doi.org/10.1038/s41598-017-06692-0DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5527008PMC
July 2017

Lipostar, a Comprehensive Platform-Neutral Cheminformatics Tool for Lipidomics.

Anal Chem 2017 06 12;89(11):6257-6264. Epub 2017 May 12.

Department of Chemistry, Biology and Biotechnology, University of Perugia , Via Elce di Sotto 8, 06123 Perugia, Italy.

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http://dx.doi.org/10.1021/acs.analchem.7b01259DOI Listing
June 2017

Detecting similar binding pockets to enable systems polypharmacology.

PLoS Comput Biol 2017 Jun 29;13(6):e1005522. Epub 2017 Jun 29.

Joint IRB-BSC-CRG Program in Computational Biology, Institute for Research in Biomedicine (IRB Barcelona), The Barcelona Institute of Science and Technology, Barcelona, Catalonia, Spain.

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http://dx.doi.org/10.1371/journal.pcbi.1005522DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5490940PMC
June 2017

Structure-metabolism relationships in AOX: Chemical insights from a large database of aza-aromatic and amide compounds.

Proc Natl Acad Sci U S A 2017 04 3;114(16):E3178-E3187. Epub 2017 Apr 3.

Department of Chemistry, Biology and Biotechnology, University of Perugia, 06123 Perugia, Italy;

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http://dx.doi.org/10.1073/pnas.1618881114DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5402434PMC
April 2017

Vitamin E: Emerging aspects and new directions.

Free Radic Biol Med 2017 01 2;102:16-36. Epub 2016 Nov 2.

Department of Biochemistry, Faculty of Medicine, Genetic and Metabolic Diseases Research Center (GEMHAM), Marmara University, 34854 Maltepe, Istanbul, Turkey. Electronic address:

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http://dx.doi.org/10.1016/j.freeradbiomed.2016.09.017DOI Listing
January 2017

Improved Potency of Indole-Based NorA Efflux Pump Inhibitors: From Serendipity toward Rational Design and Development.

J Med Chem 2017 01 15;60(1):517-523. Epub 2016 Dec 15.

Department of Chemistry, Biology and Biotechnology, University of Perugia , 06123 Perugia, Italy.

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http://dx.doi.org/10.1021/acs.jmedchem.6b01281DOI Listing
January 2017

Metabolism study and biological evaluation of bosentan derivatives.

Eur J Med Chem 2016 Oct 6;121:658-670. Epub 2016 Jun 6.

Department of Chemistry, Biology and Biotechnology, University of Perugia, Via Elce di Sotto 8, 06123 Perugia, Italy. Electronic address:

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http://dx.doi.org/10.1016/j.ejmech.2016.06.006DOI Listing
October 2016

Multiclass method for the determination of 62 antibiotics in milk.

J Mass Spectrom 2016 Sep;51(9):792-804

Istituto Zooprofilattico Sperimentale dell'Umbria e delle Marche, Via G. Salvemini, 1, 06126, Perugia, Italy.

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http://dx.doi.org/10.1002/jms.3834DOI Listing
September 2016

Comparing Drug Images and Repurposing Drugs with BioGPS and FLAPdock: The Thymidylate Synthase Case.

ChemMedChem 2016 08 12;11(15):1653-66. Epub 2016 Jul 12.

Department of Life Sciences, University of Modena and Reggio Emilia, Via Campi 103, 41125, Modena, Italy.

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http://dx.doi.org/10.1002/cmdc.201600121DOI Listing
August 2016

Analytical strategies to assess the functional metabolome of vitamin E.

J Pharm Biomed Anal 2016 May 3;124:399-412. Epub 2016 Feb 3.

Department of Pharmaceutical Sciences, University of Perugia, Italy. Electronic address:

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http://dx.doi.org/10.1016/j.jpba.2016.01.056DOI Listing
May 2016

Indole Based Weapons to Fight Antibiotic Resistance: A Structure-Activity Relationship Study.

J Med Chem 2016 Feb 26;59(3):867-91. Epub 2016 Jan 26.

Department of Chemistry, Biology and Biotechnology, University of Perugia , 06123 Perugia, Italy.

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http://dx.doi.org/10.1021/acs.jmedchem.5b01219DOI Listing
February 2016

Screening and confirmatory method for multiclass determination of 62 antibiotics in meat.

J Chromatogr A 2016 Jan 11;1429:175-88. Epub 2015 Dec 11.

Istituto Zooprofilattico Sperimentale dell'Umbria e delle Marche, Via G. Salvemini, 1, 06126 Perugia, Italy. Electronic address:

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http://dx.doi.org/10.1016/j.chroma.2015.12.021DOI Listing
January 2016

Molecular modelling approach to evaluate poisoning of topoisomerase I by alternariol derivatives.

Food Chem 2015 Dec 24;189:93-101. Epub 2015 Feb 24.

Molecular Modeling Laboratory, Department of Food Science, University of Parma, Parco Area delle Scienze 95/A, 43125 Parma, Italy. Electronic address:

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http://dx.doi.org/10.1016/j.foodchem.2015.02.083DOI Listing
December 2015

Discovery of Novel, Potent, and Specific Cell-Death Inducers in the Jurkat Acute Lymphoblastic Leukemia Cell Line.

ChemMedChem 2015 Oct 12;10(10):1700-6. Epub 2015 Aug 12.

Department of Pathology, Medical Faculty, Heinrich-Heine-Universität, Universitätsstr. 1, 40225 Düsseldorf (Germany).

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http://dx.doi.org/10.1002/cmdc.201500245DOI Listing
October 2015

Expanding the chemical space of human serine racemase inhibitors.

Bioorg Med Chem Lett 2015 Oct 4;25(19):4297-303. Epub 2015 Aug 4.

Department of Pharmacy, University of Parma, Parma, Italy; National Institute of Biostructure and Biosystems, Rome, Italy; Institute of Biophysics, CNR, Pisa, Italy.

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http://dx.doi.org/10.1016/j.bmcl.2015.07.081DOI Listing
October 2015

A Pipeline To Enhance Ligand Virtual Screening: Integrating Molecular Dynamics and Fingerprints for Ligand and Proteins.

J Chem Inf Model 2015 Oct 22;55(10):2256-74. Epub 2015 Sep 22.

Department of Chemistry, Biology and Biotechnology, University of Perugia , Via Elce di Sotto 8, 06123 Perugia, Italy.

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http://dx.doi.org/10.1021/acs.jcim.5b00169DOI Listing
October 2015

BioGPS descriptors for rational engineering of enzyme promiscuity and structure based bioinformatic analysis.

PLoS One 2014 29;9(10):e109354. Epub 2014 Oct 29.

Laboratory of Applied and Computational Biocatalysis, Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste, Trieste (TS), Italy.

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http://journals.plos.org/plosone/article?id=10.1371/journal.pone.0109354PLOS
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4212942PMC
June 2015

BioGPS: navigating biological space to predict polypharmacology, off-targeting, and selectivity.

Proteins 2015 Mar 24;83(3):517-32. Epub 2015 Jan 24.

Laboratory for Chemometrics and Molecular Modeling, Department of Chemistry, Biology and Biotechnology, University of Perugia, Perugia, 06123, Italy.

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http://doi.wiley.com/10.1002/prot.24753
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http://dx.doi.org/10.1002/prot.24753DOI Listing
March 2015

LC/MS lipid profiling from human serum: a new method for global lipid extraction.

Anal Bioanal Chem 2014 Dec 9;406(30):7937-48. Epub 2014 Nov 9.

Department of Chemistry, Biology, and Biotechnologies, University of Perugia, Via Elce di Sotto 8, 06123, Perugia, Italy.

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http://dx.doi.org/10.1007/s00216-014-8255-0DOI Listing
December 2014

Some considerations on the predictions of pharmacokinetic alterations in subjects with liver disease.

Expert Opin Drug Metab Toxicol 2014 Oct;10(10):1397-408

Janssen PRD, Clinical Pharmacology , 920 Route 202 South, Raritan, NJ 08869 , USA

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http://dx.doi.org/10.1517/17425255.2014.952628DOI Listing
October 2014

Targeting cystalysin, a virulence factor of treponema denticola-supported periodontitis.

ChemMedChem 2014 Jul 11;9(7):1501-11. Epub 2014 Mar 11.

Department of Food Sciences, University of Parma, Parma (Italy); Current address: Department of Life Sciences, University of Modena and Reggio Emilia, Modena (Italy).

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http://dx.doi.org/10.1002/cmdc.201300527DOI Listing
July 2014

Flavin monooxygenase metabolism: why medicinal chemists should matter.

J Med Chem 2014 Jul 15;57(14):6183-96. Epub 2014 Jul 15.

Laboratory for Chemoinformatics and Molecular Modelling, Department of Chemistry, Biology and Biotechnology, University of Perugia , Via Elce di Sotto 8, 06123 Perugia, Italy.

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http://dx.doi.org/10.1021/jm5007098DOI Listing
July 2014

BioGPS: The Music for the Chemo- and Bioinformatics Walzer.

Mol Inform 2014 Jun 13;33(6-7):446-53. Epub 2014 Jun 13.

University of Perugia, Department of Chemistry, Biology and Biotechnology, Perugia, Italy phone: 0039 075 5855629; fax: 0039 075 45646.

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http://dx.doi.org/10.1002/minf.201400028DOI Listing
June 2014

Optimization of small-molecule inhibitors of influenza virus polymerase: from thiophene-3-carboxamide to polyamido scaffolds.

J Med Chem 2014 May 9;57(10):4337-50. Epub 2014 May 9.

Department of Chemistry, Biology and Biotechnology, University of Perugia , 06123 Perugia, Italy.

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http://dx.doi.org/10.1021/jm500300rDOI Listing
May 2014

Metabolites: structure determination and prediction.

Drug Discov Today Technol 2013 ;10(1):e145-6

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http://dx.doi.org/10.1016/j.ddtec.2012.12.004DOI Listing
April 2014

Long-chain metabolites of α-tocopherol occur in human serum and inhibit macrophage foam cell formation in vitro.

Free Radic Biol Med 2014 Mar 1;68:43-51. Epub 2013 Dec 1.

Department of Human Nutrition, Institute of Nutrition, Friedrich Schiller University Jena, 07743 Jena, Germany. Electronic address:

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http://dx.doi.org/10.1016/j.freeradbiomed.2013.11.009DOI Listing
March 2014

Modeling phospholipidosis induction: reliability and warnings.

J Chem Inf Model 2013 Jun 5;53(6):1436-46. Epub 2013 Jun 5.

Laboratory for Chemometrics and Cheminformatics, Chemistry Department, University of Perugia, Via Elce di Sotto 8, I-06123 Perugia, Italy.

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http://dx.doi.org/10.1021/ci400113tDOI Listing
June 2013

Human cytomegalovirus inhibitor AL18 also possesses activity against influenza A and B viruses.

Antimicrob Agents Chemother 2012 Nov 20;56(11):6009-13. Epub 2012 Aug 20.

Department of Molecular Medicine, University of Padua, Padua, Italy.

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http://dx.doi.org/10.1128/AAC.01219-12DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3486565PMC
November 2012

GRID-based three-dimensional pharmacophores II: PharmBench, a benchmark data set for evaluating pharmacophore elucidation methods.

J Chem Inf Model 2012 Oct 21;52(10):2599-608. Epub 2012 Sep 21.

Molecular Discovery Limited, 215 Marsh Road, Pinner, Middlesex, London HA5 5NE, United Kingdom.

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http://dx.doi.org/10.1021/ci300154nDOI Listing
October 2012

GRID-based three-dimensional pharmacophores I: FLAPpharm, a novel approach for pharmacophore elucidation.

J Chem Inf Model 2012 Oct 21;52(10):2587-98. Epub 2012 Sep 21.

Molecular Discovery Limited, 215 Marsh Road, Pinner, Middlesex, London HA5 5NE, United Kingdom.

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http://dx.doi.org/10.1021/ci300153dDOI Listing
October 2012

BDDCS class prediction for new molecular entities.

Mol Pharm 2012 Mar 7;9(3):570-80. Epub 2012 Feb 7.

Laboratory of Chemometrics, Department of Chemistry, University of Perugia, Via Elce di Sotto 10, I-60123 Perugia, Italy.

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http://dx.doi.org/10.1021/mp2004302DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3295927PMC
March 2012

Ligand Promiscuity between the Efflux Pumps Human P-Glycoprotein and S. aureus NorA.

ACS Med Chem Lett 2012 Mar 23;3(3):248-51. Epub 2012 Jan 23.

Dipartimento di Chimica, Università degli Studi di Perugia, and Dipartimento di Chimica e Tecnologia del Farmaco, Università degli Studi di Perugia , 06123 Perugia, Italy.

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http://dx.doi.org/10.1021/ml200293cDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4025771PMC
March 2012

Improving the prediction of the brain disposition for orally administered drugs using BDDCS.

Adv Drug Deliv Rev 2012 Jan 21;64(1):95-109. Epub 2011 Dec 21.

Department of Bioengineering and Therapeutic Sciences, University of California San Francisco, San Francisco, California 94143-0912, USA.

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https://linkinghub.elsevier.com/retrieve/pii/S0169409X110030
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http://dx.doi.org/10.1016/j.addr.2011.12.008DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3496430PMC
January 2012

A novel approach for predicting P-glycoprotein (ABCB1) inhibition using molecular interaction fields.

J Med Chem 2011 Mar 22;54(6):1740-51. Epub 2011 Feb 22.

Laboratory of Chemometrics, Department of Chemistry, University of Perugia, Via Elce di Sotto 10, I-06123 Perugia, Italy.

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http://dx.doi.org/10.1021/jm101421dDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3069647PMC
March 2011

Discovery of novel inhibitors of the NorA multidrug transporter of Staphylococcus aureus.

J Med Chem 2011 Jan 8;54(1):354-65. Epub 2010 Dec 8.

Dipartimento di Chimica, Università degli Studi di Perugia, Perugia, Italy.

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http://dx.doi.org/10.1021/jm1011963DOI Listing
January 2011

On the catalytic role of the active site residue E121 of E. coli L-aspartate oxidase.

Biochimie 2010 Oct 23;92(10):1335-42. Epub 2010 Jun 23.

Università degli Studi di Milano, Dipartimento di Patologia Animale Igiene e Sanità Pubblica Veterinaria, via Caloria 10, I-20133 Milano, Italy.

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http://dx.doi.org/10.1016/j.biochi.2010.06.015DOI Listing
October 2010

Extending pKa prediction accuracy: high-throughput pKa measurements to understand pKa modulation of new chemical series.

Eur J Med Chem 2010 Sep 23;45(9):4270-9. Epub 2010 Jun 23.

Laboratory for Chemometrics and Cheminformatics, Department of Chemistry, Università degli Studi di Perugia, via Elce di Sotto 10, 06123 Perugia, Italy.

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https://linkinghub.elsevier.com/retrieve/pii/S02235234100047
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http://dx.doi.org/10.1016/j.ejmech.2010.06.026DOI Listing
September 2010

Molecular interaction fields and 3D-QSAR studies of p53-MDM2 inhibitors suggest additional features of ligand-target interaction.

J Chem Inf Model 2010 Aug;50(8):1451-65

Dipartimento di Chimica e Tecnologia del Farmaco, Universita di Perugia, via del Liceo 1, 06123 Perugia, Italy.

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http://dx.doi.org/10.1021/ci100113pDOI Listing
August 2010

The challenges of in silico contributions to drug metabolism in lead optimization.

Expert Opin Drug Metab Toxicol 2010 Jul;6(7):851-61

Structure, Design, Informatics, Sanofi-Aventis US, 1041 Rt 202/206N, Bridgewater, NJ 08807, USA.

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http://dx.doi.org/10.1517/17425255.2010.499123DOI Listing
July 2010

Computational approaches to identifying and characterizing protein binding sites for ligand design.

J Mol Recognit 2010 Mar-Apr;23(2):209-19

Molecular and Cellular Modeling Group, EML Research, Schloss-Wolfsbrunnenweg 33, 69118 Heidelberg, Germany.

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http://dx.doi.org/10.1002/jmr.984DOI Listing
May 2010

Molecular fields in drug discovery: getting old or reaching maturity?

Drug Discov Today 2010 Jan 14;15(1-2):23-32. Epub 2009 Jan 14.

Molecular Discovery Limited, 215 Marsh Road, Pinner, Middlesex, London HA5 5NE, United Kingdom.

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http://dx.doi.org/10.1016/j.drudis.2008.12.006DOI Listing
January 2010

High-throughput virtual screening of proteins using GRID molecular interaction fields.

J Chem Inf Model 2010 Jan;50(1):155-69

Pfizer Research Technology Center, Cambridge, Massachusetts 02139, Pfizer Global Research and Development, Ramsgate Road, Kent CT139NJ, Sandwich, United Kingdom.

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http://dx.doi.org/10.1021/ci9003317DOI Listing
January 2010

Transporter-mediated Efflux Influences CNS Side Effects: ABCB1, from Antitarget to Target.

Mol Inform 2010 Jan;29(1-2):16-26

Laboratory for Chemometrics, Department of Chemistry, University of Perugia, Via Elce di Soto 10, 06100 Perugia, Italy.

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http://dx.doi.org/10.1002/minf.200900075DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3281213PMC
January 2010

In silico pKa prediction and ADME profiling.

Chem Biodivers 2009 Nov;6(11):1812-21

Laboratory for Chemometrics and Cheminformatics, Department of Chemistry, Università degli Studi di Perugia, via Elce di Sotto 10, I-06123, Perugia.

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http://dx.doi.org/10.1002/cbdv.200900153DOI Listing
November 2009

Predicting protein pK(a) by environment similarity.

Proteins 2009 Aug;76(2):484-95

Department of Chemistry, Università degli Studi di Perugia, Italy.

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http://dx.doi.org/10.1002/prot.22363DOI Listing
August 2009

Tautomer enumeration and stability prediction for virtual screening on large chemical databases.

J Chem Inf Model 2009 Jan;49(1):68-75

Laboratory for Chemometrics and Cheminformatics, Department of Chemistry, Universita degli Studi di Perugia, via Elce di Sotto 10, 06123 Perugia, Italy.

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http://dx.doi.org/10.1021/ci800340jDOI Listing
January 2009

Interaction of DDSDEEN peptide with N-CAM protein. Possible mechanism enhancing neuronal differentiation.

Peptides 2008 Dec 21;29(12):2232-42. Epub 2008 Sep 21.

Dipartimento di Biologia Cellulare e Ambientale, Università di Perugia, 06123 Perugia, Italy.

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http://linkinghub.elsevier.com/retrieve/pii/S019697810800396
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http://dx.doi.org/10.1016/j.peptides.2008.09.008DOI Listing
December 2008

Targeting the conformational transitions of MDM2 and MDMX: insights into dissimilarities and similarities of p53 recognition.

J Chem Inf Model 2008 Oct 1;48(10):1999-2009. Epub 2008 Oct 1.

Dipartimento di Chimica e Tecnologia del Farmaco, Universita di Perugia, via del Liceo 1, Perugia, Italy.

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http://dx.doi.org/10.1021/ci800146mDOI Listing
October 2008

Discovery of novel and cardioselective diltiazem-like calcium channel blockers via virtual screening.

J Med Chem 2008 Sep;51(18):5552-65

Dipartimento di Chimica, Università degli Studi di Perugia, Via Elce di Sotto 10, 06123 Perugia, Italia.

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http://dx.doi.org/10.1021/jm800151nDOI Listing
September 2008

New and original pKa prediction method using grid molecular interaction fields.

J Chem Inf Model 2007 Nov-Dec;47(6):2172-81. Epub 2007 Oct 2.

Laboratory for Chemometrics and Cheminformatics, Department of Chemistry, Università degli Studi di Perugia, via Elce di Sotto 10, 06123 Perugia, Italy.

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http://dx.doi.org/10.1021/ci700018yDOI Listing
February 2008

A common reference framework for analyzing/comparing proteins and ligands. Fingerprints for Ligands and Proteins (FLAP): theory and application.

J Chem Inf Model 2007 Mar-Apr;47(2):279-94

Molecular Discovery Limited, 215 Marsh Road, Pinner, Middlesex, London HA5 5NE, United Kingdom.

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http://dx.doi.org/10.1021/ci600253eDOI Listing
May 2007

MetaSite: understanding metabolism in human cytochromes from the perspective of the chemist.

J Med Chem 2005 Nov;48(22):6970-9

Laboratory for Chemometrics and Cheminformatics, Department of Chemistry, University of Perugia, Via Elce di Sotto 10, I-06123 Perugia, Italy.

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http://dx.doi.org/10.1021/jm050529cDOI Listing
November 2005

Predictive models for hERG potassium channel blockers.

Bioorg Med Chem Lett 2005 Aug;15(15):3637-42

Sanofi-Aventis Pharmaceuticals, 1041 Route 202/206 N, Bridgewater, NJ 08807, USA.

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http://dx.doi.org/10.1016/j.bmcl.2005.03.062DOI Listing
August 2005

Pharmacophore, drug metabolism, and pharmacokinetics models on non-peptide AT1, AT2, and AT1/AT2 angiotensin II receptor antagonists.

J Med Chem 2005 Jun;48(13):4389-99

Laboratory for Chemometrics and Cheminformatics, Department of Chemistry, University of Perugia, Via Elce di sotto 10, I-06123 Perugia, Italy.

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http://pubs.acs.org/doi/abs/10.1021/jm049024x
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June 2005

A new class of selective myocardial calcium channel modulators. 2. Role of the acetal chain in oxadiazol-3-one derivatives.

J Med Chem 2005 Apr;48(7):2445-56

Dipartimento di Scienze Farmaceutiche, Università degli Studi di Bologna, Via Belmeloro 6, 40126 Bologna, Italy.

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http://dx.doi.org/10.1021/jm0493414DOI Listing
April 2005

Predicting human serum albumin affinity of interleukin-8 (CXCL8) inhibitors by 3D-QSPR approach.

J Med Chem 2005 Apr;48(7):2469-79

Molecular Discovery Ltd., 4, Chandos Street, W1A 3BQ, London, United Kingdom.

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http://pubs.acs.org/doi/abs/10.1021/jm049227l
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April 2005

An innovative application of the "flexible" GRID/PCA computational method: study of differences in selectivity between PGAs from Escherichia coli and a Providentia rettgeri mutant.

Biotechnol Prog 2004 Jul-Aug;20(4):1025-31

Dipartimento di Scienze Farmaceutiche, Università degli Studi, piazzale Europa 1, 34127 Trieste, Italy.

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http://dx.doi.org/10.1021/bp0342708DOI Listing
February 2005

Hydrogen bonding interactions of covalently bonded fluorine atoms: from crystallographic data to a new angular function in the GRID force field.

J Med Chem 2004 Oct;47(21):5114-25

Laboratory for Chemometrics and Cheminformatics, Department of Chemistry, University of Perugia, Via Elce di Sotto 10, I-06123 Perugia, Italy.

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http://pubs.acs.org/doi/abs/10.1021/jm0498349
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October 2004

GRIND/ALMOND investigations on CysLT1 receptor antagonists of the quinolinyl(bridged)aryl type.

Bioorg Med Chem 2004 Jul;12(13):3607-17

Dipartimento di Chimica, Laboratorio di Chemiometria, Università di Perugia, Via Elce di Sotto, 10, I-06123 Perugia, Italy.

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http://dx.doi.org/10.1016/j.bmc.2004.04.018DOI Listing
July 2004

Chemometric studies on the bactericidal activity of quinolones via an extended VolSurf approach.

J Med Chem 2004 Jun;47(12):3193-201

Dipartimento di Chimica e Tecnologia del Farmaco, Università di Perugia, Via del Liceo 1, I-06123 Perugia, Italy.

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http://pubs.acs.org/doi/abs/10.1021/jm030986y
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June 2004

GRIND-derived pharmacophore model for a series of alpha-tropanyl derivative ligands of the sigma-2 receptor.

J Comput Aided Mol Des 2004 May;18(5):361-74

Department of Pharmaceutical Sciences, University of Florence, via U Schiff 6, 1-50019 Sesto Fiorentino, Firenze, Italy.

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May 2004

Structure-based rationalization of antitumor drugs mechanism of action by a MIF approach.

Eur J Med Chem 2004 Mar;39(3):281-9

Dipartimento di Chimica, Università degli Studi di Perugia, Via Elce di Sotto, 8, 06100 Perugia, Italy.

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http://dx.doi.org/10.1016/j.ejmech.2003.11.013DOI Listing
March 2004

Predicting drug metabolism: a site of metabolism prediction tool applied to the cytochrome P450 2C9.

J Med Chem 2003 Jun;46(12):2313-24

Drug Metabolism, Pharmacokinetic and Bioanalytical Chemistry, AstraZeneca R&D Mölndal, Sweden.

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http://pubs.acs.org/doi/abs/10.1021/jm021104i
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June 2003

Surface descriptors for protein-ligand affinity prediction.

J Med Chem 2003 Jan;46(1):25-33

DMPK & Bioanalytical Chemistry, AstraZeneca R & D Mölndal, S-431 83 Mölndal, Sweden.

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http://pubs.acs.org/doi/abs/10.1021/jm011051p
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January 2003

Structural differences of matrix metalloproteinases with potential implications for inhibitor selectivity examined by the GRID/CPCA approach.

J Med Chem 2002 Jun;45(13):2675-84

Department of Medicinal Chemistry, Royal Danish School of Pharmacy, Universitetsparken 2, DK-2100 Copenhagen, Denmark.

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http://dx.doi.org/10.1021/jm0109053DOI Listing
June 2002

Suitability of molecular descriptors for database mining. A comparative analysis.

J Med Chem 2002 Jun;45(13):2685-94

Dipartimento di Chimica, Laboratorio di Chemiometria, Universita di Perugia, Via Elce di Sotto 10, 1-06123 Perugia, Italy.

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http://dx.doi.org/10.1021/jm0011326DOI Listing
June 2002