Publications

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2015

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

Rino, Ragno; Flavio, Ballante; Adele, Pirolli; Richard B, Wickersham III; Alexandros, Patsilinakos; Stéphanie, Hesse; Enrico, Perspicace; Gilbert, Kirsch

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 Journal Article

In: Journal of Computer-Aided Molecular Design, 29 (8), pp. 757-776, 2015.

Abstract | Links | BibTeX | Tags: 3-D QSAutogrid/R, 3D QSAR, Ligand-Based Design, Molecular Docking, Molecular Modeling, Pharmacophoric Model, PLS, VEGFR-2

2014

Hsp90 Inhibitors, Part 2: Combining Ligand-Based and Structure-Based Approaches for Virtual Screening Application

Antonia, Caroli; Flavio, Ballante; Richard B, Wickersham III; Federico, Corelli; Rino, Ragno

Hsp90 Inhibitors, Part 2: Combining Ligand-Based and Structure-Based Approaches for Virtual Screening Application Journal Article

In: Journal of Chemical Information and Modeling, 54 (3), pp. 970-977, 2014.

Abstract | Links | BibTeX | Tags: 3-D QSAutogrid/R, 3D QSAR, HSP90, Ligand-Based Design, Molecular Docking, Molecular Modeling, MPGRS, Pharmacophoric Model, PLS, Virtual Screening

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

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

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

In: Journal of Chemical Information and Modeling, 54 (3), pp. 956-969, 2014.

Abstract | Links | BibTeX | Tags: 3-D QSAutogrid/R, 3D QSAR, HSP90, Ligand-Based Design, Molecular Docking, Pharmacophoric Model, PLS, Virtual Screening

Application of Medicinal Chemistry Methods on Different Classes of Drugs

Flavio, Ballante

Application of Medicinal Chemistry Methods on Different Classes of Drugs PhD Thesis

Sapienza University of Rome, 2014.

Abstract | Links | BibTeX | Tags: 3-D QSAutogrid/R, 3D QSAR, Biochemistry, BSAO, Chemoinformatics, Chemometrics, COMBINEr, CoMFA, DABO, DockAccessor, Docking Assessment, HCV NS5B, HDAC, HIV-1, HIV-RT, HSP90, HUVEC, Ligand-Based Design, Molecular Docking, Molecular Modeling, MPGRS, NNRTIs, Opioid-Receptor Antagonists, Organic Chemistry, Pharmacophoric Model, PLS, Tuberculosis, VEGFR-2, Virtual Screening

2013

Computational strategies to design new highly potential BSAO polyamine substrates - Abstracts presented at the 13th International Congress on Amino acids, peptides and proteins

Flavio, Ballante; Giampiero, Tempera; Enzo, Agostinelli; Rino, Ragno

Computational strategies to design new highly potential BSAO polyamine substrates - Abstracts presented at the 13th International Congress on Amino acids, peptides and proteins Proceeding

Amino Acids, 45 (3), 2013.

Abstract | Links | BibTeX | Tags: 3-D QSAutogrid/R, 3D QSAR, Biochemistry, BSAO, Molecular Docking, Molecular Modeling, MPGRS

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)

Enrico, Perspicace; Valérie, Jouan-Hureaux; Rino, Ragno; Flavio, Ballante; Stefania, Sartini; Concettina, La Motta; Federico, Da Settimo; Binbin, Chen; Gilbert, Kirsch; Serge, Schneider; Béatrice, Faivre; Stéphanie, Hesse

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) Journal Article

In: European Journal of Medicinal Chemistry, 63 , pp. 765-781, 2013.

Abstract | Links | BibTeX | Tags: 3-D QSAutogrid/R, 3D QSAR, Biochemistry, HUVEC, Organic Chemistry, PLS, 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

Laura, Friggeri; Flavio, Ballante; Rino, Ragno; Ira, Musmuca; Daniela, De Vita; Fabrizio, Manetti; Mariangela, Biava; Luigi, Scipione; Roberto, Di Santo; Roberta, Costi; Marta, Feroci; Silvano, Tortorella

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

In: Journal of Chemical Information and Modeling, 53 (6), pp. 1463-1474, 2013.

Abstract | Links | BibTeX | Tags: 3-D QSAutogrid/R, 3D QSAR, Ligand-Based Design, MPGRS, Organic Chemistry, Pharmacophoric Model, PLS, Tuberculosis

2012

3-D QSAutogrid/R: An Alternative Procedure To Build 3-D QSAR Models. Methodologies and Applications

Flavio, Ballante; Rino, Ragno

3-D QSAutogrid/R: An Alternative Procedure To Build 3-D QSAR Models. Methodologies and Applications Journal Article

In: Journal of Chemical Information and Modeling, 52 (6), pp. 1674, 2012.

Abstract | Links | BibTeX | Tags: 3-D QSAutogrid/R, 3D QSAR, Chemoinformatics, Chemometrics, CoMFA, HCV NS5B, Molecular Modeling, MPGRS, Opioid-Receptor Antagonists, PLS