A. Rizzi

发表

Small-molecule targeting of MUSASHI RNA-binding activity in acute myeloid leukemia

Sun Mi Park, Levi N. Naden, Steven K. Albanese, 2019, Nature Communications.

Small-molecule targeting of MUSASHI RNA-binding activity in acute myeloid leukemia

Sun Mi Park, Levi N. Naden, Steven K. Albanese, 2018, bioRxiv.

The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations

Michael R. Shirts, Niel M. Henriksen, D. Mobley, 2019, bioRxiv.

Assessing the accuracy of octanol-water partition coefficient predictions in the SAMPL6 Part II log P Challenge

Teresa Danielle Bergazin, D. Mobley, T. Fox, 2020, bioRxiv.

Best Practices for Alchemical Free Energy Calculations

Michael R. Shirts, Levi N. Naden, Bryce K. Allen, 2020, 2008.03067.

Overview of the SAMPL6 pKa Challenge: Evaluating small molecule microscopic and macroscopic pKa predictions

Ariën S. Rustenburg, D. Mobley, J. Chodera, 2020, bioRxiv.

Discovery of a novel class of inhaled dual pharmacology muscarinic antagonist and β2 agonist (MABA) for the treatment of chronic obstructive pulmonary disease (COPD).

B. Riccardi, A. Rizzi, N. Cesari, 2021, Bioorganic & medicinal chemistry letters.

Enhanced-Sampling Simulations for the Estimation of Ligand Binding Kinetics: Current Status and Perspective

P. Carloni, Riccardo Capelli, A. Rizzi, 2022, Frontiers in Molecular Biosciences.

Explorer The SAMPL 6 SAMPLing challenge

Niel M. Henriksen, D. Mobley, J. Chodera, 2020 .

CHF6001 I: A Novel Highly Potent and Selective Phosphodiesterase 4 Inhibitor with Robust Anti-Inflammatory Activity and Suitable for Topical Pulmonary Administration

E. Hirsch, A. Sala, G. Villetti, 2015, The Journal of Pharmacology and Experimental Therapeutics.

Discovery of Clinical Candidate CHF-6366: A Novel Super-soft Dual Pharmacology Muscarinic Antagonist and β2 Agonist (MABA) for the Inhaled Treatment of Respiratory Diseases.

S. Catinella, L. Venturi, P. Puccini, 2022, Journal of medicinal chemistry.

Discovery of diaryl imidazolidin-2-one derivatives, a novel class of muscarinic M3 selective antagonists (Part 2).

B. Imbimbo, G. Villetti, G. Dondio, 2007, Journal of medicinal chemistry.

Synthesis and biological activity of flurbiprofen analogues as selective inhibitors of beta-amyloid(1)(-)(42) secretion.

S. Catinella, C. Bigogno, C. Parini, 2005, Journal of medicinal chemistry.

Development and Benchmarking of 1 Open Force Field v1.0.0, the Parsley 2 small molecule force ﬁeld 3

Michael R. Shirts, Daniel G. A. Smith, Chaya D. Stern, 2020 .

Functionalized pyrazoles and pyrazolo[3,4-d]pyridazinones: Synthesis and evaluation of their phosphodiesterase 4 inhibitory activity.

P. Puccini, C. Vergelli, M. Giovannoni, 2010, Bioorganic & medicinal chemistry.

1H NMR discrimination of CHF4226.01 diastereoisomers in DMSO‐d6

S. Catinella, T. Peveri, A. Rizzi, 2009, Magnetic resonance in chemistry : MRC.

A novel synthesis of p-phenylcalix[4]arenes via tetraiodo derivatives

R. Ungaro, A. Rizzi, A. Arduini, 1990 .

Extension of the hydrophobic cavity of calixi[4]arene by “upper rim” functionalization

R. Ungaro, A. Rizzi, A. Arduini, 1992 .

A Novel Synthesis of p-Phenylcalix(4)arenes via Tetraiodo Derivatives.

R. Ungaro, A. Rizzi, A. Arduini, 1991 .

Development and Benchmarking of Open Force Field v1.0.0-the Parsley Small-Molecule Force Field.

Michael R. Shirts, Daniel G. A. Smith, Chaya D. Stern, 2020, Journal of chemical theory and computation.

Discovery of diaryl imidazolidin-2-one derivatives, a novel class of muscarinic M3 selective antagonists (Part 1).

C. Bigogno, B. Imbimbo, G. Villetti, 2007, Journal of medicinal chemistry.

Small-molecule targeting of MUSASHI RNA-binding activity in acute myeloid leukemia

Levi N. Naden, Steven K. Albanese, Derek S. Tan, 2018, bioRxiv.

Escaping Atom Types in Force Fields Using Direct Chemical Perception.

David L Mobley, Michael R Shirts, Michael K Gilson, 2018, Journal of chemical theory and computation.

Open Force Field Consortium: Escaping atom types using direct chemical perception with SMIRNOFF v0.1

David L. Mobley, Michael K. Gilson, Christopher I. Bayly, 2018, bioRxiv.

Overview of the SAMPL6 host–guest binding affinity prediction challenge

David L. Mobley, Michael Chiu, Michael K. Gilson, 2018, bioRxiv.

Overview of the SAMPL6 host-guest binding affinity prediction challenge

Wei Yao, David L. Mobley, Michael K. Gilson, 2018, bioRxiv.

Targeted Free Energy Perturbation Revisited: Accurate Free Energies from Mapped Reference Potentials.

M. Parrinello, P. Carloni, A. Rizzi, 2021, The journal of physical chemistry letters.

Unbinding Kinetics of Muscarinic M3 Receptor Antagonists Explained by Metadynamics Simulations

M. Mor, A. Rizzi, Alberto Cuzzolin, 2023, J. Chem. Inf. Model..

Metadynamics Simulations Distinguish Short- and Long-Residence-Time Inhibitors of Cyclin-Dependent Kinase 8

Daniele Pala, Andrea Rizzi, Anna Maria Capelli, 2017, J. Chem. Inf. Model..

Computational Fluorine Scanning Using Free-Energy Perturbation

Andrea Rizzi, Alexander D Wade, Yuanqing Wang, 2019, J. Chem. Inf. Model..

Discovery of a Potent, Selective, and Orally Bioavailable Tool Compound for Probing the Role of Lysophosphatidic Acid Type 2 Receptor Antagonists in Fibrotic Disorders.

A. Capelli, P. Puccini, G. Villetti, 2023, Journal of medicinal chemistry.

Synthesis and anticonvulsant activity of a class of 2-amino 3-hydroxypropanamide and 2-aminoacetamide derivatives.

M. Mazzuferi, G. Villetti, A. Rizzi, 2006, Bioorganic & Medicinal Chemistry.

Assessing the accuracy of octanol–water partition coefficient predictions in the SAMPL6 Part II log P Challenge

David L. Mobley, John D. Chodera, Mehtap Işık, 2020, Journal of Computer-Aided Molecular Design.

Multimap targeted free energy estimation

M. Parrinello, P. Carloni, A. Rizzi, 2023, 2302.07683.

Best Practices for Alchemical Free Energy Calculations [Article v1.0]

Levi N. Naden, Bryce K. Allen, David F. Hahn, 2019, Living Journal of Computational Molecular Science.

Synthesis and biological activity of flurbiprofen analogues as selective inhibitors of beta-amyloid(1)(-)(42) secretion.

Andrea Rizzi, Paola Puccini, Gino Villetti, 2005, Journal of medicinal chemistry.

Discovery and Optimization of Thiazolidinyl and Pyrrolidinyl Derivatives as Inhaled PDE4 Inhibitors for Respiratory Diseases.

S. Catinella, Valentina Bagnacani, F. Amadei, 2017, Journal of medicinal chemistry.

Novel class of benzoic acid ester derivatives as potent PDE4 inhibitors for inhaled administration in the treatment of respiratory diseases.

S. Catinella, F. Amadei, P. Puccini, 2014, Journal of medicinal chemistry.

Multimap targeted free energy estimation

M. Parrinello, P. Carloni, A. Rizzi, 2023, 2302.07683.

High Throughput Screening of β-Amyloid Secretion Inhibitors Using Homogenous Time-Resolved Fluorescence

P. Zbinden, H. Albrecht, S. Catinella, 2004 .

High throughput screening of beta-amyloid secretion inhibitors using homogenous time-resolved fluorescence.

P. Zbinden, H. Albrecht, S. Catinella, 2004, Combinatorial chemistry & high throughput screening.

CHF6001 I: A Novel Highly Potent and Selective Phosphodiesterase 4 Inhibitor with Robust Anti-Inflammatory Activity and Suitable for Topical Pulmonary Administration

E. Hirsch, A. Sala, G. Villetti, 2015, The Journal of Pharmacology and Experimental Therapeutics.

Correction to Metadynamics Simulations Distinguish Short- and Long-Residence-Time Inhibitors of Cyclin-Dependent Kinase 8

Daniele Pala, Andrea Rizzi, Anna Maria Capelli, 2017, J. Chem. Inf. Model..

Virtual Screening Using PLS Discriminant Analysis and ROC Curve Approach: An Application Study on PDE4 Inhibitors

Andrea Rizzi, Alessandro Fioni, A. Rizzi, 2008, J. Chem. Inf. Model..

Optimization of M3 Antagonist-PDE4 Inhibitor (MAPI) Dual Pharmacology Molecules for the Treatment of COPD.

F. Amadei, P. Puccini, G. Villetti, 2023, Journal of medicinal chemistry.

Discovery of M3 Antagonist-PDE4 Inhibitor Dual Pharmacology Molecules for the Treatment of Chronic Obstructive Pulmonary Disease.

F. Amadei, P. Puccini, G. Villetti, 2021, Journal of medicinal chemistry.

Best Practices for Alchemical Free Energy Calculations [Article v1.0].

Michael R. Shirts, Levi N. Naden, Bryce K. Allen, 2020, Living journal of computational molecular science.

Free energies at QM accuracy from force fields via multimap targeted estimation

M. Parrinello, P. Carloni, A. Rizzi, 2023, Proceedings of the National Academy of Sciences of the United States of America.

Escaping Atom Types in Force Fields Using Direct Chemical Perception.

Michael R. Shirts, Kyle A. Beauchamp, Caitlin C. Bannan, 2018, Journal of chemical theory and computation.

Metadynamics Simulations Distinguish Short- and Long-Residence-Time Inhibitors of Cyclin-Dependent Kinase 8

A. Capelli, M. Mor, A. Rizzi, 2017, J. Chem. Inf. Model..