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List of works by Gabriele Cruciani

1,4-Dihydropyridine scaffold in medicinal chemistry, the story so far and perspectives (part 1): action in ion channels and GPCRs.

scientific article published on January 2011

1,4-Dihydropyridine scaffold in medicinal chemistry, the story so far and perspectives (part 2): action in other targets and antitargets.

scientific article published on January 2012

3D-QSAR methods on the basis of ligand-receptor complexes. Application of COMBINE and GRID/GOLPE methodologies to a series of CYP1A2 ligands

scientific article published on 01 May 2000

6-Aminoquinolones: A New Class of Quinolone Antibacterials?

scientific article published on 01 March 1995

6-Substituted Benzopyrans as Potassium Channel Activators: Synthesis, Vasodilator Properties, and Multivariate Analysis

article

A Broad Anti-influenza Hybrid Small Molecule That Potently Disrupts the Interaction of Polymerase Acidic Protein-Basic Protein 1 (PA-PB1) Subunits

scientific article published on 20 April 2015

A New Set of Principal Properties for Heteroaromatics Obtained by GRID

scholarly article by Sergio Clementi et al published 1996 in QSAR and Combinatorial Science

A Novel Lipidomics-Based Approach to Evaluating the Risk of Clinical Hepatotoxicity Potential of Drugs in 3D Human Microtissues

scientific article published on 24 December 2019

A Novel Strategy for Improving Ligand Selectivity in Receptor-Based Drug Design

scientific article published on 01 November 1995

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

scientific article published on 10 September 2015

A Strategy for the Incorporation of Water Molecules Present in a Ligand Binding Site into a Three-Dimensional Quantitative Structure−Activity Relationship Analysis

article

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

scientific article published in March 2007

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

scientific article (publication date: 7 April 2005)

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

scientific article

A pharmacophore hypothesis for P-glycoprotein substrate recognition using GRIND-based 3D-QSAR.

scientific article published in April 2005

A search for specificity in DNA-drug interactions

scientific article published on 01 June 1994

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

scientific article

Absolute configuration and biological profile of two thiazinooxadiazol-3-ones with L-type calcium channel activity: a study of the structural effects

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.

scientific article

Analytical strategies to assess the functional metabolome of vitamin E.

scientific article published on 3 February 2016

Antileishmanial Chalcones: Statistical Design, Synthesis, and Three-Dimensional Quantitative Structure−Activity Relationship Analysis

article

Application of chemometrics to the screening of hazardous chemicals A case study

BDDCS class prediction for new molecular entities

scientific article

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

scientific article

BioGPS: The Music for the Chemo- and Bioinformatics Walzer

scientific article

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

scientific article

CROMATIC: <i>Cro</i>ss-Relationship <i>Ma</i>p of Cavi<i>ti</i>es from <i>C</i>oronaviruses

publication published on 13 June 2022

Calcium channel antagonists discovered by a multidisciplinary approach

scientific article published in August 2006

Chemometric Methodologies in a Quantitative Structure−Activity Relationship Study: The Antibacterial Activity of 6-Aminoquinolones

article published in 1997

Chemometric Studies on the Bactericidal Activity of Quinolones via an Extended VolSurf Approach

Comparative Molecular Field Analysis Using GRID Force-Field and GOLPE Variable Selection Methods in a Study of Inhibitors of Glycogen Phosphorylase b

article

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

scientific article published on 12 July 2016

Comparison of Chemometric Models for QSAR

scholarly article by Gabriele Cruciani et al published 1990 in QSAR and Combinatorial Science

Computational and biological profile of boronic acids for the detection of bacterial serine- and metallo-β-lactamases.

scientific article published on 18 December 2017

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

scientific article published in March 2010

Computational solutions in redox lipidomics - Current strategies and future perspectives

scientific article published on 26 April 2019

Conformational equilibria in EE-2,6-di-[2-(furan-2-yl)vinyl]pyridine controlled by intramolecular hydrogen-type bonds

Conformational equilibria in trans-diarylethylenes: spectral and photophysical properties of rotamers of 1-(2-naphthyl)-2-(6′-quinolyl)ethylene, derived from kinetic and statistical fluorescence analysis

Conformer- and Alignment-Independent Model for Predicting Structurally Diverse Competitive CYP2C9 Inhibitors

article

Cover Image

scientific article published on 24 September 2021

Cyto- and enzyme toxicities of ionic liquids modelled on the basis of VolSurf+ descriptors and their principal properties

article

D-Optimal Designs in QSAR

scholarly article by Massimo Baroni et al published 1993 in QSAR and Combinatorial Science

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

scientific article published on 30 September 2015

Delving into the Polar Lipidome by Optimized Chromatographic Separation, High-Resolution Mass Spectrometry, and Comprehensive Identification with Lipostar: Microalgae as Case Study

scientific article published on 24 September 2018

Detecting similar binding pockets to enable systems polypharmacology

scientific article published on 29 June 2017

Determination of tocopherols and their metabolites by liquid-chromatography coupled with tandem mass spectrometry in human plasma and serum

scientific article published on 12 April 2017

Discovering New Casein Kinase 1d Inhibitors with an Innovative Molecular Dynamics Enabled Virtual Screening Workflow

scientific article published on 13 December 2018

Discovery of Novel Inhibitors of the NorA Multidrug Transporter ofStaphylococcus aureus

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

scientific article published on 12 August 2015

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

scientific article published in September 2008

Electrostatic recognition in substrate binding to serine proteases.

scientific article published on 22 May 2018

Expanding the chemical space of human serine racemase inhibitors

scientific article published on 4 August 2015

Experimental design and multivariate calibration in the development, set-up and validation of a differential pulse polarographic and UV spectrophotometric method for the simultaneous plasmatic determination of the therapeutic metronidazole–pefloxac

article

Exposition and reactivity optimization to predict sites of metabolism in chemicals.

scientific article published in January 2013

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

scientific article

Flavin monooxygenase metabolism: why medicinal chemists should matter.

scientific article published on 15 July 2014

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

scientific article published on 14 December 2017

GBR compounds and mepyramines as cocaine abuse therapeutics: chemometric studies on selectivity using grid independent descriptors (GRIND).

scientific article published on April 2002

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

scientific article published on 21 September 2012

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

scientific article

GRID/CPCA: a new computational tool to design selective ligands.

scientific article published in August 2000

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

article

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

scientific article

GRid-INdependent descriptors (GRIND): a novel class of alignment-independent three-dimensional molecular descriptors.

scientific article published in August 2000

Generating Optimal Linear PLS Estimations (GOLPE): An Advanced Chemometric Tool for Handling 3D-QSAR Problems

scholarly article by Massimo Baroni et al published 1993 in QSAR and Combinatorial Science

Glucose analogue inhibitors of glycogen phosphorylase: from crystallographic analysis to drug prediction using GRID force-field and GOLPE variable selection

scientific article published in July 1995

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

scientific article published in January 2010

Homodimeric enzymes as drug targets.

scientific article published on January 2010

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

scientific article published on 20 August 2012

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

scientific article

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

scientific article published on 15 December 2016

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

scientific article

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

scientific article

Inhibitor of ovarian cancer cells growth by virtual screening: a new thiazole derivative targeting human thymidylate synthase

scientific article

Integrating Crystallography into Early Metabolism Studies

scholarly article published 2009

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

scientific article

Isozyme-specific ligands for O-acetylserine sulfhydrylase, a novel antibiotic target

scientific article

L-Type calcium channel blockers: from diltiazem to 1,2,4-oxadiazol-5-ones via thiazinooxadiazol-3-one derivatives

scientific article

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

article published in 2014

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

scientific article

Ligand-based virtual screening and ADME-tox guided approach to identify triazolo-quinoxalines as folate cycle inhibitors

scientific article published on October 2010

Ligands of diltiazem binding site: an overview of some chemotypes

scientific article published on October 2009

Lipostar, a Comprehensive Platform-Neutral Cheminformatics Tool for Lipidomics

scientific article published on 4 May 2017

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

scientific article

Merging computational modelling and experimental metabolite identification for toxicity prediction

scholarly article by Gabriele Cruciani et al published September 2014 in Toxicology Letters

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

scientific article

Metabolism of JWH-015, JWH-098, JWH-251, and JWH-307 in silico and in vitro: a pilot study for the detection of unknown synthetic cannabinoids metabolites

scientific article published on 08 May 2014

Metabolism study and biological evaluation of bosentan derivatives

scientific article published on 6 June 2016

Metabolites: structure determination and prediction

scientific article published on 01 January 2013

Modeling Phospholipidosis Induction: Reliability and Warnings

article

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

scientific article published on 14 January 2009

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

scientific article

Molecular interaction fields in drug discovery: recent advances and future perspectives

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

scientific article

Multiclass method for the determination of 62 antibiotics in milk

scientific article published on 01 September 2016

Multivariate analysis of experimental and computational descriptors of molecular lipophilicity

scientific article published on 01 November 1998

Natural and Synthetic Xanthones as Monoamine Oxidase Inhibitors: Biological Assay and 3D-QSAR

scholarly article by Carmela Gnerre et al published 21 March 2001 in Helvetica Chimica Acta

New and Original pKaPrediction Method Using Grid Molecular Interaction Fields

Nutritional and lipidomics biomarkers of docosahexaenoic acid-based multivitamin therapy in pediatric NASH

scientific article published in Scientific Reports

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

scientific article published on 22 November 2018

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

scientific article published on 23 June 2010

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

scientific article published on 9 May 2014

Overview of the Biological Activities of a Methanol Extract from Wild Red Belt Conk, Fomitopsis pinicola (Agaricomycetes), Fruiting Bodies from Central Italy

scientific article published on 01 January 2018

Peptide studies by means of principal properties of amino acids derived from MIF descriptors

scholarly article by Gabriele Cruciani et al published March 2004 in Journal of Chemometrics

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

scientific article published in June 2005

Pharmacophore-based discovery of inhibitors of a novel drug/proton antiporter in human brain endothelial hCMEC/D3 cell line

scientific article

Physical Activity Modulates the Overexpression of the Inflammatory miR-146a-5p in Obese Patients

scientific article published on 13 September 2018

Predicting Drug Metabolism: A Site of Metabolism Prediction Tool Applied to the Cytochrome P450 2C9

Predicting blood-brain barrier permeation from three-dimensional molecular structure.

scientific article published in June 2000

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

scientific article published in April 2005

Predicting protein pK(a) by environment similarity

scientific article published in August 2009

Predictive ability of regression models. Part I: Standard deviation of prediction errors (SDEP)

article

Predictive ability of regression models. Part II: Selection of the best predictive PLS model

article

Predictive models for hERG potassium channel blockers

scientific article published in 2005

Principal Properties for Aromatic Substituents. A Multivariate Approach for Design in QSAR

scholarly article by Bert Skagerberg et al published 1989 in QSAR and Combinatorial Science

Principal-component self-modeling analysis of fluorescence for some trans-diarylethylenes. A comparison with kinetic analysis

article

Progress in predicting human ADME parameters in silico

scientific article

QSAR study and VolSurf characterization of anti-HIV quinolone library.

scientific article

Reliability of CoMFA Models: Effects of Data Scaling and Variable Selection using a Set of Human Synovial Fluid Phospholipase A2InhibitorsPrediction of Drug Binding Affinities by Comparative Binding Energy Analysis

scholarly article by Angel R. Ortiz et al published December 1997 in Journal of Medicinal Chemistry

Reliability of comparative molecular field analysis models: effects of data scaling and variable selection using a set of human synovial fluid phospholipase A2 inhibitors.

scientific article published on March 1997

Response surface models for the formation of PCDD and PCDF in a pilot plant combustion of MSW

article

Robust multivariate statistics and the prediction of protein secondary structure content.

scientific article published in July 1997

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

scholarly article by Simone Moretti et al published January 2016 in Journal of Chromatography

Sequence protein identification by randomized sequence database and transcriptome mass spectrometry (SPIDER-TMS): from manual to automatic application of a 'de novo sequencing' approach

scientific article published on January 2016

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

scientific article published on 25 July 2017

Small molecule inhibitors of influenza A and B viruses that act by disrupting subunit interactions of the viral polymerase

scientific article

Some applications of the partial least-squares method

article by Sergio Clementi et al published 1986 in Analytica Chimica Acta

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

scientific article published on October 2014

Stereoselective behavior of the functional diltiazem analogue 1-[(4-chlorophenyl)sulfonyl]-2-(2-thienyl)pyrrolidine, a new L-type calcium channel blocker

scientific article published in November 2009

Structural Differences of Matrix Metalloproteinases with Potential Implications for Inhibitor Selectivity Examined by the GRID/CPCA Approach

scientific article published on 01 June 2002

Structural investigation of cycloheptathiophene-3-carboxamide derivatives targeting influenza virus polymerase assembly

scientific article published on 13 December 2013

Structure-Metabolism Relations and the Challenge of Predicting Biotransformation

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

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

scientific article published on 3 April 2017

Suitability of molecular descriptors for database mining. A comparative analysis

scientific article

Surface descriptors for protein-ligand affinity prediction

scientific article published in January 2003

Synthesis and Structural Studies of Cationic Bis- and Tris(pyrazol-1-yl)methane Acyl and Methyl Complexes of Ruthenium(II): Localization of the Counterion in Solution by NOESY NMR Spectroscopy

Synthesis and antibacterial evaluation of [1,3]benzothiazino[3,2-a]quinoline- and [3,1]benzothiazino[1,2-a]quinoline-6-carboxylic acid derivatives

scientific article published on 01 July 1997

Synthesis, in vitro skin permeation studies, and PLS-analysis of new naproxen derivatives.

scientific article published in May 2001

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

scientific article

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

scientific article published in October 2008

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

scientific article

The Antibacterial Activity of Quinolones against E. Coli: A Chemometric Study

scholarly article by Daniela Bonelli et al published 1991 in QSAR and Combinatorial Science

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

scientific article

The importance of ester and alkoxy type functionalities for the chemo- and enantio-recognition of substrates by hydrolysis with Candida rugosa lipase

Theoretical versus empirical molecular descriptors in monosubstituted benzenes

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

scientific article published on January 2010

Understanding the Metabolism of Proteolysis Targeting Chimeras (PROTACs): The Next Step toward Pharmaceutical Applications

scientific article published on 07 October 2020

Use of the Distribution Coefficient in Brain Polar Lipids for the Assessment of Drug-Induced Phospholipidosis Risk

scientific article published on 11 April 2017

Vitamin E: Emerging aspects and new directions

scientific article published on 2 November 2016

VolSurf: a new tool for the pharmacokinetic optimization of lead compounds

scientific article published on 01 October 2000

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