Flavio Ballante

Protein-Ligand Interactions and Drug Design

Ballante, Flavio

Springer Nature, 2021

• DOI for Protein-Ligand Interactions and Drug Design

Identification of histone deacetylase inhibitors with (arylidene)aminoxy scaffold active in uveal melanoma cell lines

Nencetti, Susanna; Cuffaro, Doretta; Nuti, Elisa; Ciccone, Lidia et al.

Part of Journal of enzyme inhibition and medicinal chemistry (Print), p. 34-47, 2021

• DOI for Identification of histone deacetylase inhibitors with (arylidene)aminoxy scaffold active in uveal melanoma cell lines
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Can molecular dynamics simulations improve the structural accuracy and virtual screening performance of GPCR models?

Kapla, Jon; Rodriguez Espigares, Ismael; Ballante, Flavio; Selent, Jana et al.

Part of PloS Computational Biology, 2021

• DOI for Can molecular dynamics simulations improve the structural accuracy and virtual screening performance of GPCR models?
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Structure-Based Virtual Screening for Ligands of G Protein-Coupled Receptors: What Can Molecular Docking Do for You?

Ballante, Flavio; Kooistra, Albert J.; Kampen, Stefanie; de Graaf, Chris et al.

Part of Pharmacological Reviews, p. 527-565, 2021

• DOI for Structure-Based Virtual Screening for Ligands of G Protein-Coupled Receptors: What Can Molecular Docking Do for You?
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Docking Finds GPCR Ligands in Dark Chemical Matter

Ballante, Flavio; Rudling, Axel; Zeifman, Alexey; Luttens, Andreas et al.

Part of Journal of Medicinal Chemistry, p. 613-620, 2020

• DOI for Docking Finds GPCR Ligands in Dark Chemical Matter

Identification of histone deacetylase inhibitors with (arylidene)aminoxy scaffold active in uveal melanoma cell lines

Nencetti, Susanna; Cuffaro, Doretta; Nuti, Elisa; Ciccone, Lidia et al.

Part of Journal of enzyme inhibition and medicinal chemistry (Print), p. 34-47, 2021

• DOI for Identification of histone deacetylase inhibitors with (arylidene)aminoxy scaffold active in uveal melanoma cell lines
• Download full text (pdf) of Identification of histone deacetylase inhibitors with (arylidene)aminoxy scaffold active in uveal melanoma cell lines

Can molecular dynamics simulations improve the structural accuracy and virtual screening performance of GPCR models?

Kapla, Jon; Rodriguez Espigares, Ismael; Ballante, Flavio; Selent, Jana et al.

Part of PloS Computational Biology, 2021

• DOI for Can molecular dynamics simulations improve the structural accuracy and virtual screening performance of GPCR models?
• Download full text (pdf) of Can molecular dynamics simulations improve the structural accuracy and virtual screening performance of GPCR models?

Docking Finds GPCR Ligands in Dark Chemical Matter

Ballante, Flavio; Rudling, Axel; Zeifman, Alexey; Luttens, Andreas et al.

Part of Journal of Medicinal Chemistry, p. 613-620, 2020

• DOI for Docking Finds GPCR Ligands in Dark Chemical Matter

Structural Characterization of Agonist Binding to Protease-Activated Receptor 2 through Mutagenesis and Computational Modeling

Kennedy, Amanda; Ballante, Flavio; Johansson, Johan; Milligan, Graeme et al.

Part of ACS Pharmacology & Translational Science, p. 119-133, 2018

• DOI for Structural Characterization of Agonist Binding to Protease-Activated Receptor 2 through Mutagenesis and Computational Modeling
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Structural insights of SmKDAC8 inhibitors: Targeting Schistosoma epigenetics through a combined structure-based 3D QSAR, in vitro and synthesis strategy.

Ballante, Flavio; Reddy, D Rajasekhar; Zhou, Nancy J; Marshall, Garland R

Part of Bioorganic & Medicinal Chemistry, p. 2105-2132, 2017

• DOI for Structural insights of SmKDAC8 inhibitors: Targeting Schistosoma epigenetics through a combined structure-based 3D QSAR, in vitro and synthesis strategy.

Design and synthesis of benzodiazepine analogs as isoform-selective human lysine deacetylase inhibitors.

Reddy, D Rajasekhar; Ballante, Flavio; Zhou, Nancy J; Marshall, Garland R

Part of European Journal of Medicinal Chemistry, p. 531-553, 2017

• DOI for Design and synthesis of benzodiazepine analogs as isoform-selective human lysine deacetylase inhibitors.

An Automated Strategy for Binding-Pose Selection and Docking Assessment in Structure-Based Drug Design.

Ballante, Flavio; Marshall, Garland R

Part of Journal of Chemical Information and Modeling, p. 54-72, 2016

• DOI for An Automated Strategy for Binding-Pose Selection and Docking Assessment in Structure-Based Drug Design.

Design and Synthesis of Simplified Largazole Analogues as Isoform-Selective Human Lysine Deacetylase Inhibitors.

Reddy, Damodara N; Ballante, Flavio; Chuang, Timothy; Pirolli, Adele et al.

Part of Journal of Medicinal Chemistry, p. 1613-33, 2016

• DOI for Design and Synthesis of Simplified Largazole Analogues as Isoform-Selective Human Lysine Deacetylase Inhibitors.

Vascular endothelial growth factor receptor-2 (VEGFR-2) inhibitors: development and validation of predictive 3-D QSAR models through extensive ligand- and structure-based approaches.

Ragno, Rino; Ballante, Flavio; Pirolli, Adele; Wickersham, Richard B et al.

Part of Journal of Computer-Aided Molecular Design, p. 757-76, 2015

• DOI for Vascular endothelial growth factor receptor-2 (VEGFR-2) inhibitors: development and validation of predictive 3-D QSAR models through extensive ligand- and structure-based approaches.

Exploring the role of 2-chloro-6-fluoro substitution in 2-alkylthio-6-benzyl-5-alkylpyrimidin-4(3H)-ones: effects in HIV-1-infected cells and in HIV-1 reverse transcriptase enzymes.

Rotili, Dante; Tarantino, Domenico; Nawrozkij, Maxim B; Babushkin, Alexandre S et al.

Part of Journal of Medicinal Chemistry, p. 5212-25, 2014

• DOI for Exploring the role of 2-chloro-6-fluoro substitution in 2-alkylthio-6-benzyl-5-alkylpyrimidin-4(3H)-ones: effects in HIV-1-infected cells and in HIV-1 reverse transcriptase enzymes.

Hsp90 inhibitors, part 2: combining ligand-based and structure-based approaches for virtual screening application.

Caroli, Antonia; Ballante, Flavio; Wickersham, Richard B; Corelli, Federico et al.

Part of Journal of Chemical Information and Modeling, p. 970-7, 2014

• DOI for Hsp90 inhibitors, part 2: combining ligand-based and structure-based approaches for virtual screening application.

Hsp90 inhibitors, part 1: definition of 3-D QSAutogrid/R models as a tool for virtual screening.

Ballante, Flavio; Caroli, Antonia; Wickersham, Richard B; Ragno, Rino

Part of Journal of Chemical Information and Modeling, p. 956-69, 2014

• DOI for Hsp90 inhibitors, part 1: definition of 3-D QSAutogrid/R models as a tool for virtual screening.

Design, synthesis and biological evaluation of new classes of thieno[3,2-d]pyrimidinone and thieno[1,2,3]triazine as inhibitor of vascular endothelial growth factor receptor-2 (VEGFR-2).

Perspicace, Enrico; Jouan-Hureaux, Valérie; Ragno, Rino; Ballante, Flavio et al.

Part of European Journal of Medicinal Chemistry, p. 765-81, 2013

• DOI for Design, synthesis and biological evaluation of new classes of thieno[3,2-d]pyrimidinone and thieno[1,2,3]triazine as inhibitor of vascular endothelial growth factor receptor-2 (VEGFR-2).

Pharmacophore assessment through 3-D QSAR: evaluation of the predictive ability on new derivatives by the application on a series of antitubercular agents.

Friggeri, Laura; Ballante, Flavio; Ragno, Rino; Musmuca, Ira et al.

Part of Journal of Chemical Information and Modeling, p. 1463-74, 2013

• DOI for Pharmacophore assessment through 3-D QSAR: evaluation of the predictive ability on new derivatives by the application on a series of antitubercular agents.

2-(Alkyl/aryl)amino-6-benzylpyrimidin-4(3H)-ones as inhibitors of wild-type and mutant HIV-1: enantioselectivity studies.

Rotili, Dante; Samuele, Alberta; Tarantino, Domenico; Ragno, Rino et al.

Part of Journal of Medicinal Chemistry, p. 3558-62, 2012

• DOI for 2-(Alkyl/aryl)amino-6-benzylpyrimidin-4(3H)-ones as inhibitors of wild-type and mutant HIV-1: enantioselectivity studies.

3-D QSAutogrid/R: an alternative procedure to build 3-D QSAR models. Methodologies and applications.

Ballante, Flavio; Ragno, Rino

Part of Journal of Chemical Information and Modeling, p. 1674-85, 2012

• DOI for 3-D QSAutogrid/R: an alternative procedure to build 3-D QSAR models. Methodologies and applications.

Histone deacetylase inhibitors: structure-based modeling and isoform-selectivity prediction.

Silvestri, Laura; Ballante, Flavio; Mai, Antonello; Marshall, Garland R et al.

Part of Journal of Chemical Information and Modeling, p. 2215-35, 2012

• DOI for Histone deacetylase inhibitors: structure-based modeling and isoform-selectivity prediction.

Comprehensive model of wild-type and mutant HIV-1 reverse transciptases.

Ballante, Flavio; Musmuca, Ira; Marshall, Garland R; Ragno, Rino

Part of Journal of Computer-Aided Molecular Design, p. 907-19, 2012

• DOI for Comprehensive model of wild-type and mutant HIV-1 reverse transciptases.

Structure-Based Virtual Screening for Ligands of G Protein-Coupled Receptors: What Can Molecular Docking Do for You?

Ballante, Flavio; Kooistra, Albert J.; Kampen, Stefanie; de Graaf, Chris et al.

Part of Pharmacological Reviews, p. 527-565, 2021

• DOI for Structure-Based Virtual Screening for Ligands of G Protein-Coupled Receptors: What Can Molecular Docking Do for You?
• Download full text (pdf) of Structure-Based Virtual Screening for Ligands of G Protein-Coupled Receptors: What Can Molecular Docking Do for You?

Limiting Assumptions in the Design of Peptidomimetics

Marshall, Garland R; Ballante, Flavio

Part of Drug development research, p. 245-267, 2017

• DOI for Limiting Assumptions in the Design of Peptidomimetics

Protein-Ligand Docking in Drug Design: Performance Assessment and Binding-Pose Selection

Ballante, Flavio

Part of Rational Drug Design, p. 67-88, Humana Press, 2018

• DOI for Protein-Ligand Docking in Drug Design: Performance Assessment and Binding-Pose Selection

Protein-Ligand Interactions and Drug Design

Ballante, Flavio

Springer Nature, 2021

• DOI for Protein-Ligand Interactions and Drug Design

Structure-based modeling and target-selectivity prediction

Ragno, Rino; Marshall, Garland R.; Ballante, Flavio

2014