A. Vulpetti

发表

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

Anna Vulpetti, Tuomo Kalliokoski, F. Milletti, 2012, Future medicinal chemistry.

Identification of potent pyrazolo[4,3-h]quinazoline-3-carboxamides as multi-cyclin-dependent kinase inhibitors.

A. Isacchi, E. Casale, C. Mercurio, 2010, Journal of medicinal chemistry.

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

Anna Vulpetti, E. Casale, A. Vulpetti, 2006, Journal of molecular graphics & modelling.

3-Aminopyrazole inhibitors of CDK2/cyclin A as antitumor agents. 1. Lead finding.

Anna Vulpetti, Antonella Isacchi, Enrico Pesenti, 2004, Journal of medicinal chemistry.

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

A. Vulpetti, T. Kalliokoski, P. Gedeck, 2012, Journal of medicinal chemistry.

Comparability of Mixed IC50 Data – A Statistical Analysis

A. Vulpetti, T. Kalliokoski, P. Gedeck, 2013, PloS one.

Large‐Scale Evaluation of CavBase for Analyzing the Polypharmacology of Kinase Inhibitors

A. Vulpetti, T. Kalliokoski, 2011, Molecular informatics.

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

Anna Vulpetti, Richard Lewis, Gregory Landrum, 2009, Journal of the American Chemical Society.

19F NMR chemical shift prediction with fluorine fingerprint descriptor

Anna Vulpetti, Gregory A. Landrum, Claudio Dalvit, 2010 .

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

Anna Vulpetti, Claudio Dalvit, A. Vulpetti, 2010, Proteins.

Assessment of Docking Poses: Interactions-Based Accuracy Classification (IBAC) versus Crystal Structure Deviations.

Anna Vulpetti, Pieter F. W. Stouten, Joseph J. McDonald, 2004 .

Computer‐Assisted Design of Chiral Boron Enolates: A Novel, Highly Enantioselective Aldol Reaction for Thioacetates and Thiopropionates

A. Vulpetti, C. Gennari, S. Vieth, 1993 .

On the role of the molecular electrostatic potential in modelling the activity of non-peptide angiotensin II receptor antagonists

Anna Vulpetti, Carlo Scolastico, Gianpaolo Bravi, 1993 .

The Role of the Molecular Electrostatic Potential in Modeling the Activity of Non-Peptide Angiotensin II Receptor Antagonists

G. Bravi, L. Belvisi, A. Vulpetti, 1993 .

Structure-Based Library Design and Fragment Screening for the Identification of Reversible Complement Factor D Protease Inhibitors.

N. Ostermann, A. Vulpetti, B. Gerhartz, 2017, Journal of medicinal chemistry.

Discovery and Design of First Benzylamine-Based Ligands Binding to an Unlocked Conformation of the Complement Factor D.

N. Ostermann, A. Vulpetti, A. Mac Sweeney, 2018, ACS medicinal chemistry letters.

Fluorine–Protein Interactions and 19F NMR Isotropic Chemical Shifts: An Empirical Correlation with Implications for Drug Design

A. Vulpetti, C. Dalvit, 2011, ChemMedChem.

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

A. Vulpetti, C. Dalvit, 2016, Chemistry.

Efficient Screening of Target‐Specific Selected Compounds in Mixtures by 19F NMR Binding Assay with Predicted 19F NMR Chemical Shifts

Yipin Lu, A. Vulpetti, C. Dalvit, 2022, ChemMedChem.

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

R. Hersperger, A. Vulpetti, B. Cenni, 2019, ACS medicinal chemistry letters.

Design, Synthesis, and Preclinical Characterization of Selective Factor D Inhibitors Targeting the Alternative Complement Pathway.

N. Gradoux, A. Vulpetti, B. Jaffee, 2019, Journal of medicinal chemistry.

Design and Generation of Highly Diverse Fluorinated Fragment Libraries and their Efficient Screening with Improved 19F NMR Methodology

Anna Vulpetti, Claudio Dalvit, A. Vulpetti, 2013, ChemMedChem.

Fluorine local environment: from screening to drug design.

A. Vulpetti, C. Dalvit, 2012, Drug discovery today.

Intermolecular and Intramolecular Hydrogen Bonds Involving Fluorine Atoms: Implications for Recognition, Selectivity, and Chemical Properties

A. Vulpetti, C. Dalvit, 2012, ChemMedChem.

Highly enantio- and diastereoselective boron aldol reactions of α-heterosubstituted thioacetates with aldehydes and silyl imines

A. Vulpetti, G. Pain, C. Gennari, 1997 .

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

J. Bischoff, C. Mercurio, A. Vulpetti, 2006, Bioorganic & medicinal chemistry letters.

Pyrazolyl–benzoxazole derivatives as protein kinase inhibitors. Design and validation of a combinatorial library

E. Felder, A. Vulpetti, D. Berta, 2005 .

Identification of compounds with binding affinity to proteins via magnetization transfer from bulk water*

M. Sundström, A. Vulpetti, P. Pevarello, 2000, Journal of biomolecular NMR.

Identification of N,1,4,4-tetramethyl-8-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide (PHA-848125), a potent, orally available cyclin dependent kinase inhibitor.

A. Isacchi, E. Casale, C. Mercurio, 2009, Journal of medicinal chemistry.

Potent and selective Aurora inhibitors identified by the expansion of a novel scaffold for protein kinase inhibition.

A. Vulpetti, F. Roletto, P. Cappella, 2005, Journal of medicinal chemistry.

Benzodipyrazoles: a new class of potent CDK2 inhibitors.

Anna Vulpetti, Alexander Cameron, Roberto D'Alessio, 2005, Bioorganic & medicinal chemistry letters.

Diastereofacial selectivity in the aldol reactions of chiral α-methyl aldehydes: a computer modelling approach.☆

Anna Vulpetti, Jonathan M. Goodman, Angiolina Comotti, 1992 .

Diastereofacial Selectivity in the Aldol Reactions of Chiral α‐ Methyl Aldehydes: A Computer Modelling Approach.

J. Goodman, A. Vulpetti, A. Comotti, 1992 .

Taxol Semisynthesis: A Highly Enantio- and Diastereoselective Synthesis of the Side Chain and a New Method for Ester Formation at C-13 Using Thioesters

A. Vulpetti, M. Donghi, E. Vanotti, 1997 .

Reagent control in the aldol addition reaction of chiral boron enolates with chiral aldehydes

A. Vulpetti, G. Pain, C. Gennari, 1994 .

Origins of π-face selectivity in the aldol reactions of chiral E-enol borinates: a computational study using transition state modelling.

Anna Vulpetti, Jonathan M. Goodman, Ian Paterson, 1993 .

3-Aminopyrazole inhibitors of CDK2/cyclin A as antitumor agents. 2. Lead optimization.

Anna Vulpetti, Enrico Pesenti, Ciro Mercurio, 2005, Journal of medicinal chemistry.

Origins of stereoselectivity in the addition of allyl- and crotylboronates to aldehydes : the development and application of a force field model of the transition state

A. Bernardi, A. Vulpetti, E. Fioravanzo, 1994 .

Small-molecule factor D inhibitors targeting the alternative complement pathway.

N. Ostermann, C. Durand, A. Vulpetti, 2016, Nature chemical biology.

A highly enantio- and diastereoselective aldol reaction for α-heterosubstituted thioacetates

A. Vulpetti, C. Gennari, Daniela Moresca, 1994 .

Technical and practical aspects of 19F NMR‐based screening: toward sensitive high‐throughput screening with rapid deconvolution

A. Vulpetti, C. Dalvit, 2012, Magnetic resonance in chemistry : MRC.

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

A. Vulpetti, M. Veronesi, C. Dalvit, 2020, Journal of biomolecular NMR.

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

A. Vulpetti, C. Dalvit, 2018, Journal of medicinal chemistry.

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

Nicola Mongelli, Anna Vulpetti, Marina Veronesi, 2007, Journal of the American Chemical Society.

Sequence and structural analysis of kinase ATP pocket residues.

Anna Vulpetti, Roberta Bosotti, R. Bosotti, 2004, Farmaco.

Optimization of 6,6-dimethyl pyrrolo[3,4-c]pyrazoles: Identification of PHA-793887, a potent CDK inhibitor suitable for intravenous dosing.

A. Isacchi, E. Casale, J. Bischoff, 2010, Bioorganic & medicinal chemistry.

6‐Substituted Pyrrolo[3,4‐c]pyrazoles: An Improved Class of CDK2 Inhibitors

C. Mercurio, A. Vulpetti, D. Ballinari, 2007, ChemMedChem.

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

Anna Vulpetti, A. Vulpetti, P. Pevarello, 2005, Current medicinal chemistry. Anti-cancer agents.

Optimizing a Weakly Binding Fragment into a Potent RORγt Inverse Agonist with Efficacy in an in Vivo Inflammation Model.

S. Hintermann, R. Wolf, A. Vulpetti, 2018, Journal of medicinal chemistry.

Discovery of LOU064 (Remibrutinib), a Potent and Highly Selective Covalent Inhibitor of Bruton's Tyrosine Kinase.

E. G. Funhoff, A. Vulpetti, B. Nuesslein-Hildesheim, 2020, Journal of medicinal chemistry.

Tautomer Preference in PDB Complexes and its Impact on Structure-Based Drug Discovery

Anna Vulpetti, Francesca Milletti, F. Milletti, 2010, J. Chem. Inf. Model..

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

A. Vulpetti, C. Dalvit, Christian Invernizzi, 2014, Chemistry.

1H and 19F NMR chemical shifts for hydrogen bond strength determination: Correlations between experimental and computed values

A. Vulpetti, M. Veronesi, C. Dalvit, 2022, Journal of Magnetic Resonance Open.

Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo.

Karen Anderson, Anna Vulpetti, Ulrich Hommel, 2017, Journal of medicinal chemistry.

Assessment of Docking Poses: Interactions-Based Accuracy Classification (IBAC) versus Crystal Structure Deviations

Anna Vulpetti, Pieter F. W. Stouten, Colin McMartin, 2004, J. Chem. Inf. Model..

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

A. Vulpetti, M. Veronesi, C. Dalvit, 2020, Journal of Biomolecular NMR.

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

Nicola Mongelli, Anna Vulpetti, Marina Veronesi, 2006, Current drug discovery technologies.

Subpocket Analysis Method for Fragment-Based Drug Discovery

Tuomo Kalliokoski, Anna Vulpetti, Tjelvar S. G. Olsson, 2013, J. Chem. Inf. Model..

Synthesis and Biological Evaluation of New Triazolo‐ and Imidazolopyridine RORγt Inverse Agonists

S. Hintermann, A. Vulpetti, K. Kaupmann, 2016, ChemMedChem.

Predicting Polypharmacology by Binding Site Similarity: From Kinases to the Protein Universe

Anna Vulpetti, Francesca Milletti, F. Milletti, 2010, J. Chem. Inf. Model..

Fluorine NMR spectroscopy and computational calculations for assessing intramolecular hydrogen bond involving fluorine and for characterizing the dynamic of a fluorinated molecule

A. Vulpetti, C. Dalvit, M. Piotto, 2017 .

Application of the rule of shielding in the design of novel fluorinated structural motifs and peptidomimetics

A. Vulpetti, C. Dalvit, S. Ko, 2013 .

Hydrogen Bond Acceptor Propensity of different Fluorine Atom Types: An Analysis of Experimentally- and Computationally-derived Parameters.

A. Vulpetti, C. Dalvit, 2021, Chemistry.

Pyrazoles as Efficient Adenine-Mimetic Heterocycles for the Discovery of CDK Inhibitors

A. Vulpetti, P. Pevarello, 2006 .

Quality Issues with Public Domain Chemogenomics Data

Christian Kramer, Tuomo Kalliokoski, Anna Vulpetti, 2013, Molecular informatics.

A 3D QSAR approach to the search for geometrical similarity in a series of nonpeptide angiotensin II receptor antagonists

Roberto Todeschini, Anna Vulpetti, Carlo Scolastico, 1994, J. Comput. Aided Mol. Des..

Structure-Based Approaches to Improve Selectivity: CDK2-GSK3beta Binding Site Analysis

Patrizia Crivori, Anna Vulpetti, Alexander Cameron, 2005, J. Chem. Inf. Model..

Comprehensive and High‐Throughput Exploration of Chemical Space Using Broadband 19 F NMR‐Based Screening

A. Vulpetti, B. Luy, Andreas Lingel, 2020, Angewandte Chemie.

Comprehensive and High-Throughput Exploration of Chemical Space Using Broadband 19F NMR-Based Screening.

Anna Vulpetti, Andreas Lingel, Tony Reinsperger, 2020, Angewandte Chemie.

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

Patrizia Crivori, Anna Vulpetti, Fabrizio Giordanetto, 2005, Proteins.

Reinstating targeted protein degradation with DCAF1 PROTACs in CRBN PROTAC resistant settings

M. Schirle, Philipp Holzer, P. Imbach, 2023, bioRxiv.

STRUCTURE OF CDK2-CYCLIN A WITH PHA-630529

J. Bischoff, C. Mercurio, A. Vulpetti, 2005 .

Discovery of New Binders for DCAF1, an Emerging Ligase Target in the Targeted Protein Degradation Field.

A. Schuffenhauer, Philipp Holzer, N. Schmiedeberg, 2023, ACS Medicinal Chemistry Letters.

Tautomer Preference in PDB Complexes and its Impact on Structure-Based Drug Discovery

F. Milletti, A. Vulpetti, 2010, J. Chem. Inf. Model..

Subpocket Analysis Method for Fragment-Based Drug Discovery

Tjelvar S. G. Olsson, A. Vulpetti, T. Kalliokoski, 2013, Journal of Chemical Information and Modeling.

QM assisted ML for ^19F NMR chemical shift prediction

A. Vulpetti, Patrick Penner, 2023, Journal of Computer-Aided Molecular Design.