List of works - Anna Vulpetti

19F NMR chemical shift prediction with fluorine fingerprint descriptor

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

scientific article published on 14 November 2005

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

scientific article

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

scientific article

6-Substituted pyrrolo[3,4-c]pyrazoles: an improved class of CDK2 inhibitors

scientific article published on June 2007

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

scientific article published on 01 April 1994

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

scientific article

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

scientific article published on 01 May 2004

Benzodipyrazoles: a new class of potent CDK2 inhibitors.

scientific article published on March 2005

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

scientific article published on October 2012

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

scientific article

Comparability of mixed IC₅₀ data - a statistical analysis

scientific article

DCAF1-based PROTACs with activity against clinically validated targets overcoming intrinsic- and acquired-degrader resistance

scientific article published in 2024

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

scientific article

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

scientific article

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

scientific article published on 06 September 2019

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

scientific article published on 30 April 2019

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

scientific article published on 16 June 2017

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

scientific article published on 04 March 2020

Fluorine as a Hydrogen-Bond Acceptor: Experimental Evidence and Computational Calculations

article

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

scientific article published on January 3, 2011

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

scientific article

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

scientific article

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

scientific article published on 19 January 2012

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

scientific article

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

scientific article published on 29 October 2018

Making sure there's a "give" associated with the "take": producing and using open-source software in big pharma.

scientific article

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

scientific article

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

scientific article published in May 2004

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

scientific article

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

scientific article published on 24 July 2018

Polyfluorinated Amino Acids for Sensitive19F NMR-Based Screening and Kinetic Measurements

scientific article published on 07 April 2007

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

scientific article

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

scientific article published in August 2010

Quality Issues with Public Domain Chemogenomics Data.

scientific article

Sequence and structural analysis of kinase ATP pocket residues

scientific article published in October 2004

Small-molecule factor D inhibitors targeting the alternative complement pathway

scientific article

Structural characterization of the GSK-3beta active site using selective and non-selective ATP-mimetic inhibitors

scientific article

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

scientific article

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

scientific article published in September 2005

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

scientific article published on 2 November 2005

Subpocket analysis method for fragment-based drug discovery.

scientific article published on 17 January 2013

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

scientific article published on 30 November 2016

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

scientific article published on 01 June 2010

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

scientific article published on 23 July 2012

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

scientific article

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

scientific article published in September 2005

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

scientific article

List of works by Anna Vulpetti

19F NMR chemical shift prediction with fluorine fingerprint descriptor

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

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

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

6-Substituted pyrrolo[3,4-c]pyrazoles: an improved class of CDK2 inhibitors

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

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

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

Benzodipyrazoles: a new class of potent CDK2 inhibitors.

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

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

Comparability of mixed IC₅₀ data - a statistical analysis

DCAF1-based PROTACs with activity against clinically validated targets overcoming intrinsic- and acquired-degrader resistance

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

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

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

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

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

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

Fluorine as a Hydrogen-Bond Acceptor: Experimental Evidence and Computational Calculations

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

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

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

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

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

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

Making sure there's a "give" associated with the "take": producing and using open-source software in big pharma.

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

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

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

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

Polyfluorinated Amino Acids for Sensitive19F NMR-Based Screening and Kinetic Measurements

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

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

Quality Issues with Public Domain Chemogenomics Data.

Sequence and structural analysis of kinase ATP pocket residues

Small-molecule factor D inhibitors targeting the alternative complement pathway

Structural characterization of the GSK-3beta active site using selective and non-selective ATP-mimetic inhibitors

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

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

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

Subpocket analysis method for fragment-based drug discovery.

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

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

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

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

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

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