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List of works by Giulia Caron

A combined in silico strategy to describe the variation of some 3D molecular properties of beta-cyclodextrin due to the formation of inclusion complexes

scientific article published on 21 February 2006

An application of two MIFs-based tools (Volsurf+ and Pentacle) to binary QSAR: the case of a palinurin-related data set of non-ATP competitive glycogen synthase kinase 3β (GSK-3β) inhibitors.

scientific article

Calculating virtual log P in the alkane/water system (log P(N)(alk)) and its derived parameters deltalog P(N)(oct-alk) and log D(pH)(alk).

scientific article published in May 2005

Characterization of the channel constriction allowing the access of the substrate to the active site of yeast oxidosqualene cyclase

scientific article

Chromatographic HILIC indexes to characterize the lipophilicity of zwitterions

scientific article published on 23 January 2020

Classification of α-cyclodextrins inclusion complexes into Type 1 and Type 2: A prelude to logK prediction

scientific article published in January 2007

Conformational Sampling of Macrocyclic Drugs in Different Environments: Can We Find the Relevant Conformations?

scientific article published on 24 September 2018

Contribution of Ionization and Lipophilicity to Drug Binding to Albumin: A Preliminary Step toward Biodistribution Prediction

scientific article published in July 2004

Development of molecular hydrogen-bonding potentials (MHBPs) and their application to structure-permeation relations.

scientific article published in January 2001

Flexibility in early drug discovery: focus on the beyond-Rule-of-5 chemical space

scientific article published on 25 January 2020

GRIND-based 3D-QSAR and CoMFA to investigate topics dominated by hydrophobic interactions: The case of hERG K+ channel blockers

scientific article published on 28 November 2008

GRIND-based 3D-QSAR to predict inhibitory activity for similar enzymes, OSC and SHC.

scientific article published on 29 September 2007

Glycosylated copper(II) ionophores as prodrugs for β-glucosidase activation in targeted cancer therapy.

scientific article published on February 2013

High throughput methods to measure the propensity of compounds to form intramolecular hydrogen bonding

scientific article published in June 2017

Host–guest inclusion systems of Pt(IV)-bis(benzoato) anticancer drug candidates and cyclodextrins

How to extend the use of grid-based interaction energy maps from chemistry to biotopics

scientific article

Impact of Dynamically Exposed Polarity on Permeability and Solubility of Chameleonic Drugs Beyond the Rule of 5

scientific article published on 2 April 2018

In silico design, photostability and biological properties of the complex resveratrol/hydroxypropyl-β-cyclodextrin

Influence of Conformation on GRIND-Based Three-Dimensional Quantitative Structure−Activity Relationship (3D-QSAR)

scientific article published in October 2007

Insight into the lipophilicity of the aromatic N-oxide moiety

scientific article published in 1996

Integrating Intramolecular Hydrogen Bonding (IMHB) Considerations in Drug Discovery Using ΔlogP As a Tool

scientific article published on 12 June 2013

Intramolecular hydrogen bonding: An opportunity for improved design in medicinal chemistry

scientific article published on 19 January 2019

Ionic Partition Diagram of the Zwitterionic Antihistamine Cetirizine

Ionization, lipophilicity, and molecular modeling to investigate permeability and other biological properties of amlodipine

scientific article published on December 2004

Ligand-based design, in silico ADME-Tox filtering, synthesis and biological evaluation to discover new soluble 1,4-DHP-based CFTR activators

scientific article published on 23 July 2012

Lipophilicity behaviour of the Zwitterionic antihistamine cetirizine in phosphatidylcholine liposomes/water systems

scientific article

Lipophilicity of amyloid β-peptide 12-28 and 25-35 to unravel their ability to promote hydrophobic and electrostatic interactions

scientific article published on 28 August 2015

Liposome/water lipophilicity: methods, information content, and pharmaceutical applications

scientific article

MLR, PLSR-BR Analysis and MBPLSR to Interpret Multivariate QSPR Models. The Case of a Micellar Liquid Chromatography Descriptor (log KW SDS )

scientific article published on 15 February 2019

Managing Experimental 3D Structures in the Beyond-Rule-of-5 Chemical Space: The Case of Rifampicin

scientific article published on 10 June 2021

Molecular Interaction Fields (MIFs) to Predict Lipophilicity and ADME Profile of Antitumor Pt(II) Complexes

scientific article published on 17 November 2010

Molecular and statistical modeling of reduction peak potential and lipophilicity of platinum(IV) complexes.

scientific article published on 16 November 2010

Molecular factors influencing retention on immobilized artifical membranes (IAM) compared to partitioning in liposomes and n-octanol

scientific article

Molecular interaction fields based descriptors to interpret and compare chromatographic indexes

scientific article published in August 2012

Molecular interaction fields vs. quantum-mechanical-based descriptors in the modelling of lipophilicity of platinum(IV) complexes.

scientific article published on 21 December 2012

Molecular-Dynamics and NMR Investigation of the Property Space of the Zwitterionic Antihistamine Cetirizine

N-Substituted analogues of S-nitroso-N-acetyl-D,L-penicillamine: chemical stability and prolonged nitric oxide mediated vasodilatation in isolated rat femoral arteries

scientific article published in February 1999

On the complexation of Trolox with methyl-β-cyclodextrin: characterization, molecular modelling and photostabilizing properties

article published in 2008

On the complexation of quercetin with methyl-β-cyclodextrin: photostability and antioxidant studies

OpenCDLig: a free web application for sharing resources about cyclodextrin/ligand complexes.

scientific article published on 17 June 2009

Oxidosqualene cyclase from Saccharomyces cerevisiae, Trypanosoma cruzi, Pneumocystis carinii and Arabidopsis thaliana expressed in yeast: a model for the development of novel antiparasitic agents

scientific article

Prediction and interpretation of the lipophilicity of small peptides

scientific article published on 11 January 2015

Production and characterization of 22 monoclonal antibodies directed against S 20499, a new potent 5-HT1A chiral agonist: influence of the hapten structure on specificity and stereorecognition

scientific article published in 1999

Profile of the intermolecular forces governing the interaction of drugs with mucin

scientific article published on 20 April 2015

Recognition forces in ligand–protein complexes: Blending information from different sources

scientific article published in December 2006

Relationship between Passive Permeability and Molecular Polarity Using Block Relevance Analysis.

scientific article published on 30 December 2016

Searching for balanced hybrid NO-donor 1,4-dihydropyridines with basic properties.

scientific article

Structure-Lipophilicity Relationships of Neutral and Protonatedβ-Blockers, Part I, Intra- and Intermolecular Effects in Isotropic Solvent Systems

scientific article published on 4 August 1999

Structure-Property Relationships in the Basicity and Lipophilicity of Arylalkylamine Oxides

Synthesis, characterization, structure, molecular modeling studies and biological activity of sterically crowded Pt(II) complexes containing bis(imidazole) ligands

scientific article published on 14 December 2010

The Block Relevance (BR) analysis supports the dominating effect of solutes hydrogen bond acidity on ΔlogP(oct-tol).

scientific article published on 17 December 2013

The relevance of polar surface area (PSA) in rationalizing biological properties of several cis-diamminemalonatoplatinum(II) derivatives

scientific article

Updating the portfolio of physicochemical descriptors related to permeability in the beyond the rule of 5 chemical space

scientific article published on 20 February 2020

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