Giulio Rastelli

发表

Improving enrichment and hit rates in virtual screening.

Giulio Rastelli, Gianluca Degliesposti, Marco Daniele Parenti, 2010 .

BEAR, a novel virtual screening methodology based on molecular dynamics refinement and accurate binding free Energy estimation.

Giulio Rastelli, Gianluca Degliesposti, Marco Daniele Parenti, 2010 .

Membreo dell'Editorial Board dell'International Journal of Medicinal Chemistry

Giulio Rastelli, Mai Abd El Hamid, 2009 .

Exploring the Binding Site of C-Terminal Hsp90 Inhibitors

Giulio Rastelli, Gianluca Degliesposti, Miriam Sgobba, 2010, J. Chem. Inf. Model..

Exploration and Comparison of the Geometrical and Physicochemical Properties of an αC Allosteric Pocket in the Structural Kinome

Giulio Rastelli, Noé Sturm, Annachiara Tinivella, 2018, J. Chem. Inf. Model..

Refinement and Rescoring of Virtual Screening Results

Luca Pinzi, Giulio Rastelli, G. Rastelli, 2019, Front. Chem..

WISDOM: grid enabled identification of active molecules against targets implicated in Malaria

Vincent Breton, Giulio Rastelli, Eric Maréchal, 2008 .

A computational workflow for the design of irreversible inhibitors of protein kinases

Giulio Rastelli, Gianluca Degliesposti, Marco Daniele Parenti, 2010, J. Comput. Aided Mol. Des..

Identification of Target Associations for Polypharmacology from Analysis of Crystallographic Ligands of the Protein Data Bank

Luca Pinzi, Giulio Rastelli, G. Rastelli, 2019, J. Chem. Inf. Model..

WISDOM: A Grid-Enabled Drug Discovery Initiative against Malaria

Giulio Rastelli, Doman Kim, Vincent Breton, 2018, Grid Computing.

BEAR, a Molecular Docking Refinement and Rescoring Method

Giulio Rastelli, Andrew Anighoro, G. Rastelli, 2013 .

Computational Polypharmacology Analysis of the Heat Shock Protein 90 Interactome

Kathrin Heikamp, Jürgen Bajorath, Giulio Rastelli, 2015, J. Chem. Inf. Model..

Large Scale In Silico Screening on Grid Infrastructures pdf

Martin Hofmann-Apitius, Ivan Merelli, Marc Zimmermann, 2006, ArXiv.

Fast and accurate predictions of binding free energies using MM‐PBSA and MM‐GBSA

Giulio Rastelli, Gianluca Degliesposti, Miriam Sgobba, 2009, J. Comput. Chem..

Faculty Opinions recommendation of Updates to binding MOAD (mother of all databases): polypharmacology tools and their utility in drug repurposing.

Giulio Rastelli, 2019 .

Selection of protein conformations for structure-based polypharmacology studies.

Luca Pinzi, Giulio Rastelli, Fabiana Caporuscio, 2018, Drug discovery today.

Disegnare i farmaci al computer

Giulio Rastelli, 2009 .

Computational polypharmacology comes of age

Luca Pinzi, Giulio Rastelli, G. Rastelli, 2015, Front. Pharmacol..

Molecular Docking: Shifting Paradigms in Drug Discovery

Luca Pinzi, Giulio Rastelli, G. Rastelli, 2019, International journal of molecular sciences.

Enrichment Factor Analyses on G-Protein Coupled Receptors with Known Crystal Structure

Giulio Rastelli, Andrew Anighoro, 2013, J. Chem. Inf. Model..

Grid-Enabled High Throughput Virtual Screening

Martin Hofmann-Apitius, Ivan Merelli, Marc Zimmermann, 2007, GCCB.

Emerging Topics in Structure-Based Virtual Screening

Giulio Rastelli, 2013, Pharmaceutical Research.

On the Integration of In Silico Drug Design Methods for Drug Repurposing

Ola Engkvist, Luca Pinzi, Giulio Rastelli, 2017, Front. Pharmacol..

Faculty of 1000 evaluation for Relative binding free energy calculations in drug discovery: recent advances and practical considerations.

Giulio Rastelli, 2017 .

Targeting the Hsp90 interactome using in silico polypharmacology approaches

Jürgen Bajorath, Giulio Rastelli, Dagmar Stumpfe, 2013 .

Prediction of activity and selectivity profiles of human Carbonic Anhydrase inhibitors using machine learning classification models

Luca Pinzi, Giulio Rastelli, Annachiara Tinivella, 2021, Journal of Cheminformatics.

Discovery of new inhibitors of aldose reductase from molecular docking and database screening.

Maria Cristina Gamberini, Giulio Rastelli, Luca Costantino, 2002, Bioorganic & medicinal chemistry.

Advances and applications of binding affinity prediction methods in drug discovery.

Giulio Rastelli, G. Rastelli, M. Parenti, 2012, Biotechnology advances.

QSAR Analysis in 2,4-Diamino-6,7-dimethoxy Quinoline Derivatives – α1-Adrenoceptor Antagonists – Using the Partial Least Squares (PLS) Method and Theoretical Molecular Descriptors

Marina Cocchi, Giulio Rastelli, M. Cocchi, 1990 .

Structure‐Based and in silico Design of Hsp90 Inhibitors

Giulio Rastelli, Miriam Sgobba, M. Sgobba, 2009, ChemMedChem.

Exploiting computationally derived out-of-the-box protein conformations for drug design.

Giulio Rastelli, Fabiana Caporuscio, G. Rastelli, 2016, Future medicinal chemistry.

WISDOM-II: Screening against multiple targets implicated in malaria using computational grid infrastructures

Martin Hofmann-Apitius, Vincent Breton, Giulio Rastelli, 2009, Malaria Journal.

Nitrophenyl derivatives as aldose reductase inhibitors.

Maria Cristina Gamberini, Giulio Rastelli, Luca Costantino, 2002, Bioorganic & medicinal chemistry.

Design and Discovery of Plasmepsin II Inhibitors Using an Automated Workflow on Large‐Scale Grids

Vincent Breton, Giulio Rastelli, Nahyun Kim, 2009, ChemMedChem.

Structure-based design of 7-carbamate analogs of geldanamycin.

Giulio Rastelli, Yaoquan Liu, G. Rastelli, 2005, Bioorganic & medicinal chemistry letters.

Molecular modeling and crystal structure of ERK2-hypothemycin complexes.

Giulio Rastelli, G. Rastelli, R. Rosenfeld, 2008, Journal of structural biology.

Application of a post-docking procedure based on MM-PBSA and MM-GBSA on single and multiple protein conformations.

Giulio Rastelli, Corinne Portioli, Miriam Sgobba, 2012, European journal of medicinal chemistry.

Activity Prediction and Structural Insights of Extracellular Signal‐Regulated Kinase 2 Inhibitors with Molecular Dynamics Simulations

Giulio Rastelli, Alberto Del Rio, Benedetta Frida Baldi, 2009, Chemical biology & drug design.

INSIGHT INTO THE SPECIFICITY OF THYMIDYLATE SYNTHASE FROM MOLECULAR DYNAMICS AND FREE ENERGY PERTURBATION CALCULATIONS

Peter A. Kollman, Giulio Rastelli, Daniel V. Santi, 1995 .

Promiscuity of inhibitors of human protein kinases at varying data confidence levels and test frequencies

Jürgen Bajorath, Giulio Rastelli, Annachiara Tinivella, 2017 .

Physico-chemical properties of anthocyanidins. Part 1. Theoretical evaluation of the stability of the neutral and anionic tautomeric forms

Giulio Rastelli, Luca Costantino, G. Rastelli, 1993 .

BEAR, a Novel Virtual Screening Methodology for Drug Discovery

Giulio Rastelli, Corinne Portioli, Gianluca Degliesposti, 2011, Journal of biomolecular screening.

Docking and database screening reveal new classes of Plasmodium falciparum dihydrofolate reductase inhibitors.

Giulio Rastelli, Worachart Sirawaraporn, W. Sirawaraporn, 2003, Journal of medicinal chemistry.

Crystal structure and molecular modeling of 17-DMAG in complex with human Hsp90.

Giulio Rastelli, Robert M Stroud, R. Stroud, 2003, Chemistry & biology.

Structure-based design of potent aromatase inhibitors by high-throughput docking.

Giulio Rastelli, Alberto Del Rio, Fabiana Caporuscio, 2011, Journal of medicinal chemistry.

Three-dimensional quantitative structure-activity relationship analysis of a set of Plasmodium falciparum dihydrofolate reductase inhibitors using a pharmacophore generation approach.

Giulio Rastelli, A. Ferrari, G. Rastelli, 2004, Journal of medicinal chemistry.