Stefano Alcaro

发表

“Quasi flexible” automatic docking processing for studying stereoselective recognition mechanisms, part 2: Prediction of ΔΔG of complexation and 1H‐NMR NOE correlation

Marco Pierini, Stefano Alcaro, F. Gasparrini, 2007, J. Comput. Chem..

GBPM: GRID-based pharmacophore model: concept and application studies to protein-protein recognition

Stefano Alcaro, Thierry Langer, Francesco Ortuso, 2006, Bioinform..

Molecular Modeling of DNA Cross-linking Analogues Based on the Azinomycin Scaffold

Stefano Alcaro, R. S. Coleman, Francesco Ortuso, 2005, J. Chem. Inf. Model..

A Pipeline To Enhance Ligand Virtual Screening: Integrating Molecular Dynamics and Fingerprints for Ligand and Proteins

Stefano Alcaro, Andrea Cavalli, Walter Rocchia, 2015, J. Chem. Inf. Model..

Computer-Aided Molecular Design of Asymmetric Pyrazole Derivatives with Exceptional Enantioselective Recognition toward the Chiralcel OJ-H Stationary Phase

Stefano Alcaro, Francesco Ortuso, Adriana Bolasco, 2012, J. Chem. Inf. Model..

Optimized Virtual Screening Workflow for the Identification of Novel G-Quadruplex Ligands

Stefano Alcaro, Teresa Kaserer, Daniela Schuster, 2016, J. Chem. Inf. Model..

GRID‐based Pharmacophore Models: Concept and Application Examples

Stefano Alcaro, Thierry Langer, Francesco Ortuso, 2006 .

Detecting and understanding genetic and structural features in HIV-1 B subtype V3 underlying HIV-1 co-receptor usage

Chang Liu, Stefano Alcaro, Anna Artese, 2013, Bioinform..

Molecular Dynamics and Free Energy Studies on the Wild-Type and Mutated HIV-1 Protease Complexed with Four Approved Drugs: Mechanism of Binding and Drug Resistance

Stefano Alcaro, Anna Artese, Tobias Sing, 2009, J. Chem. Inf. Model..

G-quadruplex Structure Prediction and integration in the GenData2020 data model

Sergio Greco, Giuseppe Tradigo, Gianluca Pollastri, 2016, BCB.

GRID-Based Three-Dimensional Pharmacophores II: PharmBench, a Benchmark Data Set for Evaluating Pharmacophore Elucidation Methods

Stefano Alcaro, Federica Moraca, Simona Distinto, 2012, J. Chem. Inf. Model..

The Mu.Ta.Lig. Chemotheca: A Community-Populated Molecular Database for Multi-Target Ligands Identification and Compound-Repurposing

Fernanda Borges, Stefano Alcaro, Thierry Langer, 2018, Front. Chem..

State-of-the-art and dissemination of computational tools for drug-design purposes: a survey among Italian academics and industrial institutions.

Stefano Alcaro, Federica Moraca, Anna Artese, 2013, Future medicinal chemistry.

Antioxidant Efficiency of Oxovitisin, a New Class of Red Wine Pyranoanthocyanins, Revealed through Quantum Mechanical Investigations

Stefano Alcaro, Sandro Chiodo, Francesco Ortuso, 2013, J. Chem. Inf. Model..

In Silico Identification and Biological Evaluation of Novel Selective Serum/Glucocorticoid-Inducible Kinase 1 Inhibitors Based on the Pyrazolo-Pyrimidine Scaffold

Stefano Alcaro, Anna Artese, Francesco Ortuso, 2014, J. Chem. Inf. Model..

Identification of New Natural DNA G-Quadruplex Binders Selected by a Structure-Based Virtual Screening Approach

Stefano Alcaro, Anna Artese, Lucia Parrotta, 2013, Molecules.

Chemoinformatic Database Building and in Silico Hit-Identification of Potential Multi-Targeting Bioactive Compounds Extracted from Mushroom Species

Stefano Alcaro, Federica Moraca, Roberta Rocca, 2017, Molecules.

Molecular interaction fields in drug discovery: recent advances and future perspectives

Stefano Alcaro, Anna Artese, Lucia Parrotta, 2013 .

Rational Design, Synthesis, Biophysical and Antiproliferative Evaluation of Fluorenone Derivatives with DNA G‐Quadruplex Binding Properties

Stefano Alcaro, Anna Artese, Lucia Parrotta, 2010, ChemMedChem.

Computational analysis of Human Immunodeficiency Virus (HIV) Type-1 reverse transcriptase crystallographic models based on significant conserved residues found in Highly Active Antiretroviral Therapy (HAART)-treated patients.

Stefano Alcaro, Anna Artese, Vitaliano Chiarella, 2010, Current medicinal chemistry.

Characterization and Structural Analysis of Novel Mutations in Human Immunodeficiency Virus Type 1 Reverse Transcriptase Involved in the Regulation of Resistance to Nonnucleoside Inhibitors

Thomas Lengauer, Stefano Alcaro, Jan Balzarini, 2007, Journal of Virology.

Conformational studies and solvent-accessible surface area analysis of known selective DNA G-Quadruplex binders.

Stefano Alcaro, Anna Artese, Lucia Parrotta, 2011, Biochimie.

Dependence of DNA sequence selectivity and cell cytotoxicity on azinomycin A and B epoxyamide stereochemistry.

Stefano Alcaro, Anna Artese, Francesco Ortuso, 2007, Organic letters.

Identification and Structural Characterization of Novel Genetic Elements in the HIV-1 V3 Loop Regulating Coreceptor Usage

Stefano Alcaro, Giorgio Palù, Anna Artese, 2011, Antiviral therapy.

Multi-Targeting Bioactive Compounds Extracted from Essential Oils as Kinase Inhibitors

Stefano Alcaro, Federica Moraca, Anna Artese, 2020, Molecules.

DNA cross-linking by azinomycin B: Monte Carlo simulations in the evaluation of sequence selectivity.

Stefano Alcaro, R. S. Coleman, Francesco Ortuso, 2002, Journal of medicinal chemistry.

HCV Genotypes Are Differently Prone to the Development of Resistance to Linear and Macrocyclic Protease Inhibitors

Stefano Alcaro, Anna Artese, Lucia Parrotta, 2012, PloS one.

N-Methyl-N-((1-methyl-5-(3-(1-(2-methylbenzyl)piperidin-4-yl)propoxy)-1H-indol-2-yl)methyl)prop-2-yn-1-amine, a new cholinesterase and monoamine oxidase dual inhibitor.

Stefano Alcaro, Katarina Nikolic, Francesco Ortuso, 2014, Journal of medicinal chemistry.

New structure-activity relationships of A- and D-ring modified steroidal aromatase inhibitors: design, synthesis, and biochemical evaluation.

Stefano Alcaro, Giosuè Costa, E. J. Tavares da Silva, 2012, Journal of medicinal chemistry.

Ligand binding to telomeric G-quadruplex DNA investigated by funnel-metadynamics simulations

Stefano Alcaro, Federica Moraca, Anna Artese, 2017, Proceedings of the National Academy of Sciences.

Synthesis, molecular modeling, and selective inhibitory activity against human monoamine oxidases of 3-carboxamido-7-substituted coumarins.

Stefano Alcaro, Francesco Ortuso, Adriana Bolasco, 2009, Journal of medicinal chemistry.

Identification and characterization of new DNA G-quadruplex binders selected by a combination of ligand and structure-based virtual screening approaches.

Stefano Alcaro, Federica Moraca, Anna Artese, 2013, Journal of medicinal chemistry.

Identification of G-quadruplex DNA/RNA binders: Structure-based virtual screening and biophysical characterization.

Stefano Alcaro, Federica Moraca, Anna Artese, 2017, Biochimica et biophysica acta. General subjects.

Synthesis and biological assessment of novel 2-thiazolylhydrazones and computational analysis of their recognition by monoamine oxidase B.

Stefano Alcaro, Gerhard Wolber, Johannes Kirchmair, 2012, European journal of medicinal chemistry.

Disrupting Protein–Protein Interfaces Using GRID Molecular Interaction Fields

Stefano Alcaro, Gabriele Cruciani, Massimo Baroni, 2013 .

Quercetin as the active principle of Hypericum hircinum exerts a selective inhibitory activity against MAO-A: extraction, biological analysis, and computational study.

Stefano Alcaro, Francesco Ortuso, Adriana Bolasco, 2006, Journal of natural products.

Identification of HIV-1 reverse transcriptase dual inhibitors by a combined shape-, 2D-fingerprint- and pharmacophore-based virtual screening approach.

Stefano Alcaro, Francesca Esposito, Gerhard Wolber, 2012, European journal of medicinal chemistry.

Design and Development of Biomimetic Nanovesicles Using a Microfluidic Approach

Stefano Alcaro, Donatella Paolino, Roberto Molinaro, 2018, Advanced materials.

A “quasi‐flexible” automatic docking processing for studying stereoselective recognition mechanisms. Part I. Protocol validation

Stefano Alcaro, O. Incani, Claudio Villani, 2000 .

Hybrid ligand-alkylating agents targeting telomeric G-quadruplex structures.

Stefano Alcaro, Anna Artese, Claudia Percivalle, 2012, Organic & biomolecular chemistry.

Molecular Modeling of the Antitumor Agents Azinomycins A and B: Force-Field Parametrization and DNA Cross-Linking-Based Filtering

Stefano Alcaro, R. S. Coleman, S. Alcaro, 1998 .

The polymorphisms of DNA G-quadruplex investigated by docking experiments with telomestatin enantiomers.

Stefano Alcaro, Federica Moraca, Anna Artese, 2012, Current pharmaceutical design.

Targeting unimolecular G-quadruplex nucleic acids: a new paradigm for the drug discovery?

Stefano Alcaro, Federica Moraca, Anna Artese, 2014, Expert opinion on drug discovery.

Structure-Based Virtual Screening of Novel Natural Alkaloid Derivatives as Potential Binders of h-telo and c-myc DNA G-Quadruplex Conformations

Stefano Alcaro, Federica Moraca, Anna Artese, 2014, Molecules.