C. Cavasotto

发表

Representing receptor flexibility in ligand docking through relevant normal modes.

R. Abagyan, C. Cavasotto, J. Kovacs, 2005, Journal of the American Chemical Society.

Ligand docking and structure-based virtual screening in drug discovery.

Claudio N. Cavasotto, C. Cavasotto, A. Orry, 2007, Current topics in medicinal chemistry.

Protein flexibility in ligand docking and virtual screening to protein kinases.

Claudio N. Cavasotto, R. Abagyan, C. Cavasotto, 2004, Journal of molecular biology.

The canonical equilibrium of constrained molecular models

C. Cavasotto, P. Echenique, P. García-Risueño, 2011, 1105.0374.

Accurate Transferable Model for Water, n-Octanol, and n-Hexadecane Solvation Free Energies

Ruben Abagyan, R. Abagyan, C. Cavasotto, 2002 .

An Exact Expression to Calculate the Derivatives of Position-Dependent Observables in Molecular Simulations with Flexible Constraints

Claudio N. Cavasotto, C. Cavasotto, P. Echenique, 2010, PloS one.

Discovery of novel chemotypes to a G-protein-coupled receptor through ligand-steered homology modeling and structure-based virtual screening.

Claudio N. Cavasotto, R. Abagyan, F. Monsma, 2008, Journal of medicinal chemistry.

2,3‐Dihydro‐1‐Benzofuran Derivatives as a Series of Potent Selective Cannabinoid Receptor 2 Agonists: Design, Synthesis, and Binding Mode Prediction through Ligand‐Steered Modeling

Claudio N. Cavasotto, Sharangdhar S. Phatak, C. Cavasotto, 2009, ChemMedChem.

6-Methoxy-N-alkyl isatin acylhydrazone derivatives as a novel series of potent selective cannabinoid receptor 2 inverse agonists: design, synthesis, and binding mode prediction.

Sharangdhar S. Phatak, C. Cavasotto, P. Diaz, 2009, Journal of medicinal chemistry.

Discovery of novel dengue virus entry inhibitors via a structure-based approach.

C. Cavasotto, A. Gamarnik, N. G. Iglesias, 2017, Bioorganic & medicinal chemistry letters.

Isoform Selectivity of Adenylyl Cyclase Inhibitors: Characterization of Known and Novel Compounds

Claudio N Cavasotto, Harrison J. Hocker, C. Dessauer, 2013, The Journal of Pharmacology and Experimental Therapeutics.

Binding Free Energy Calculation Using Quantum Mechanics Aimed for Drug Lead Optimization.

Claudio N. Cavasotto, C. Cavasotto, 2020, Methods in molecular biology.

Rationally Designed Interfacial Peptides Are Efficient In Vitro Inhibitors of HIV-1 Capsid Assembly with Antiviral Activity

Claudio N. Cavasotto, O. Abián, A. Velázquez‐Campoy, 2011, PloS one.

Investigating molecular dynamics-guided lead optimization of EGFR inhibitors.

C. Cavasotto, J. Borrell, Martín J Lavecchia, 2016, Bioorganic & medicinal chemistry.

Hydration free energies using semiempirical quantum mechanical Hamiltonians and a continuum solvent model with multiple atomic-type parameters.

C. Cavasotto, V. Anisimov, 2011, The journal of physical chemistry. B.

Functional and druggability analysis of the SARS-CoV-2 proteome

C. Cavasotto, Julian Maggı́ni, Maximiliano Sánchez Lamas, 2020, European Journal of Pharmacology.

Functional and druggability analysis of the SARS-CoV-2 proteome

Claudio N. Cavasotto, C. Cavasotto, Julian Maggı́ni, 2020, bioRxiv.

The ULK1-FBXW5-SEC23B nexus controls autophagy

Natalia S. Adler, M. Pagano, M. Washburn, 2018, bioRxiv.

A fluorescence nanoscopy marker for corticotropin-releasing hormone type 1 receptor: computer design, synthesis, signaling effects, super-resolved fluorescence imaging, and in situ affinity constant in cells.

Luciana Giordano, Claudio N Cavasotto, Federico M Barabas, 2018, Physical chemistry chemical physics : PCCP.

Structure‐based drug design for envelope protein E2 uncovers a new class of bovine viral diarrhea inhibitors that block virus entry

C. Cavasotto, D. Alvarez, Mariela Bollini, 2018, Antiviral research.

Bioinformatic analysis of RHO family of GTPases identifies RAC1 pharmacological inhibition as a new therapeutic strategy for hepatocellular carcinoma

C. Cavasotto, J. Bayo, M. Rossi, 2020, Gut.

The ULK1-FBXW5-SEC23B nexus controls autophagy

Claudio N. Cavasotto, Natalia S. Adler, M. Pagano, 2018, bioRxiv.

The Histidine-Phosphocarrier Protein of the Phosphoenolpyruvate: Sugar Phosphotransferase System of Bacillus sphaericus Self-Associates

Claudio N. Cavasotto, A. Velázquez‐Campoy, C. Cavasotto, 2013, PloS one.

Glucocorticoid receptor phosphorylation differentially affects target gene expression.

C. Cavasotto, S. Logan, M. Garabedian, 2008, Molecular endocrinology.

In silico Drug Repurposing for COVID-19: Targeting SARS-CoV-2 Proteins through Docking and Quantum Mechanical Scoring

C. Cavasotto, J. D. Filippo, 2020 .

Androgen receptor mutations identified in prostate cancer and androgen insensitivity syndrome display aberrant ART-27 coactivator function.

Claudio N. Cavasotto, S. Taneja, C. Cavasotto, 2005, Molecular endocrinology.

A Liouville-space method for the decoupling of the polarization propagator equation of motion

Claudio N. Cavasotto, C. Cavasotto, H. Grinberg, 1999 .

Discovery of Novel Bovine Viral Diarrhea Inhibitors Using Structure-Based Virtual Screening on the Envelope Protein E2

Natalia S. Adler, C. Cavasotto, D. Alvarez, 2018, Front. Chem..

Quantum chemical analysis of the orientational lone-pair effect on spin-spin coupling constants

C. Cavasotto, L. Krivdin, G. Aucar, 1990 .

Machine Learning Toxicity Prediction: Latest Advances by Toxicity End Point

Claudio N. Cavasotto, C. Cavasotto, Valeria Scardino, 2022, ACS omega.

Correction: An Exact Expression to Calculate the Derivatives of Position-Dependent Observables in Molecular Simulations with Flexible Constraints

Claudio N. Cavasotto, C. Cavasotto, P. Echenique, 2017, PloS one.

2J(SeSe) couplings in diseleno-substituted alkenylic compounds. A CLOPPA-IPPP analysis

C. Cavasotto, R. H. Contreras, C. Giribet, 1990 .

Exo‐exo and endo‐endo vicinal proton spin‐spin coupling constants in norbornane and norbornene. An IPPP‐CLOPPA analysis

C. Cavasotto, R. H. Contreras, C. Giribet, 1991 .

The binding mode of petrosaspongiolide M to the human group IIA phospholipase A(2): exploring the role of covalent and noncovalent interactions in the inhibition process.

C. Cavasotto, A. Ziemys, R. Riccio, 2009, Chemistry.

In silico Drug Repurposing for COVID‐19: Targeting SARS‐CoV‐2 Proteins through Docking and Consensus Ranking

Claudio N. Cavasotto, C. Cavasotto, Juan I. Di Filippo, 2020, Molecular informatics.

Electronic Mechanisms of Intra and Intermolecular J Couplings in Systems with C-H···O Interactions

C. Cavasotto, C. Giribet, M. Azúa, 2003 .

Artificial intelligence in the early stages of drug discovery.

Claudio N. Cavasotto, Claudio N Cavasotto, Juan I Di Filippo, 2020, Archives of biochemistry and biophysics.

Exponential consensus ranking improves the outcome in docking and receptor ensemble docking

Claudio N. Cavasotto, Claudio N Cavasotto, Pilar Cossio, 2019, Scientific Reports.

How good are AlphaFold models for docking-based virtual screening?

Claudio N. Cavasotto, C. Cavasotto, Juan I. Di Filippo, 2022, iScience.

High-Throughput Docking Using Quantum Mechanical Scoring

Claudio N. Cavasotto, M. Gabriela Aucar, C. Cavasotto, 2020, Frontiers in Chemistry.

Molecular Docking Using Quantum Mechanical-Based Methods.

Claudio N Cavasotto, M Gabriela Aucar, C. Cavasotto, 2020, Methods in molecular biology.

X-aptamers: a bead-based selection method for random incorporation of druglike moieties onto next-generation aptamers for enhanced binding.

D. Volk, D. Gorenstein, A. Somasunderam, 2012, Biochemistry.

Structure‐based identification of binding sites, native ligands and potential inhibitors for G‐protein coupled receptors

Claudio N. Cavasotto, Claudio N Cavasotto, Andrew J W Orry, 2003, Proteins.

Evaluation of Silicone Fluids and Resins as CO2 Thickeners for Enhanced Oil Recovery Using a Computational and Experimental Approach

Gonzalo E. Gallo, C. Cavasotto, E. Erdmann, 2021, ACS omega.

Phosphorylation of Liver X Receptor α Selectively Regulates Target Gene Expression in Macrophages

Claudio N. Cavasotto, E. Fisher, C. Cavasotto, 2008, Molecular and Cellular Biology.

Computational chemistry in drug lead discovery and design

Claudio N. Cavasotto, Natalia S. Adler, C. Cavasotto, 2018, International Journal of Quantum Chemistry.

Computational and experimental studies of the interaction between phospho-peptides and the C-terminal domain of BRCA1

Claudio N. Cavasotto, Victor M. Anisimov, Arturas Ziemys, 2011, J. Comput. Aided Mol. Des..

High throughput screening for inhibitors of the HECT ubiquitin E3 ligase ITCH identifies antidepressant drugs as regulators of autophagy

Claudio N. Cavasotto, R A Knight, G Melino, 2014, Cell Death and Disease.

Docking-based virtual screening for ligands of G protein-coupled receptors: not only crystal structures but also in silico models.

Claudio N. Cavasotto, Sharangdhar S. Phatak, Claudio N Cavasotto, 2011, Journal of molecular graphics & modelling.

Structure-based development of target-specific compound libraries.

Claudio N. Cavasotto, Claudio N Cavasotto, Andrew J W Orry, 2006, Drug discovery today.

Theory, Methods, and Applications

Claudio N. Cavasotto, Claudio Cavasotto, C. Cavasotto, 2015 .

Mastering tricyclic ring systems for desirable functional cannabinoid activity.

Claudio N Cavasotto, Ken Mackie, K. Mackie, 2013, European journal of medicinal chemistry.

Protein Structure Modeling in Drug Design

Damián Palomba, Claudio N. Cavasotto, C. Cavasotto, 2015 .

Open challenges in structure-based virtual screening: Receptor modeling, target flexibility consideration and active site water molecules description.

Claudio N. Cavasotto, Francesca Spyrakis, F. Spyrakis, 2015, Archives of biochemistry and biophysics.

Homology modeling in drug discovery: current trends and applications.

Claudio N. Cavasotto, Sharangdhar S. Phatak, Claudio N Cavasotto, 2009, Drug discovery today.

A Multilevel Strategy for the Exploration of the Conformational Flexibility of Small Molecules.

Claudio N. Cavasotto, Claudio N Cavasotto, Xavier Barril, 2012, Journal of chemical theory and computation.

Scalaradial, a Dialdehyde‐Containing Marine Metabolite That Causes an Unexpected Noncovalent PLA2 Inactivation

Claudio N Cavasotto, Assunta Napolitano, Agostino Casapullo, 2007, Chembiochem : a European journal of chemical biology.

Quantum mechanical dynamics of charge transfer in ubiquitin in aqueous solution.

Claudio N Cavasotto, Victor M Anisimov, Vladislav L Bugaenko, 2009, Chemphyschem : a European journal of chemical physics and physical chemistry.

Guided structure-based ligand identification and design via artificial intelligence modeling

Claudio N. Cavasotto, C. Cavasotto, Juan I. Di Filippo, 2021, Expert opinion on drug discovery.

In silico identification of novel EGFR inhibitors with antiproliferative activity against cancer cells.

Claudio N Cavasotto, R. Abagyan, C. Cavasotto, 2006, Bioorganic & medicinal chemistry letters.

Expanding the horizons of G protein-coupled receptor structure-based ligand discovery and optimization using homology models.

Damián Palomba, Claudio N. Cavasotto, C. Cavasotto, 2015, Chemical communications.

Determinants of retinoid X receptor transcriptional antagonism.

R. Abagyan, R. Liddington, C. Cavasotto, 2004, Journal of medicinal chemistry.

Molecular basis of agonicity and antagonicity in the androgen receptor studied by molecular dynamics simulations.

Claudio N. Cavasotto, Ruben Abagyan, Claudio N Cavasotto, 2008, Journal of molecular graphics & modelling.

A Machine Learning Model to Predict Drug Transfer Across the Human Placenta Barrier

C. Cavasotto, Mariela Bollini, Juan I. Di Filippo, 2021, Frontiers in Chemistry.

Quantum-Mechanical Molecular Dynamics of Charge Transfer

C. Cavasotto, V. Anisimov, 2010 .

The Impact of Supervised Learning Methods in Ultralarge High-Throughput Docking

C. Cavasotto, J. D. Filippo, 2023, J. Chem. Inf. Model..

Exponential consensus ranking improves the outcome in docking and receptor ensemble docking

C. Cavasotto, Pilar Cossio, Isaias Lans, 2019, Scientific Reports.

Combination of pose and rank consensus in docking-based virtual screening: the best of both worlds

Claudio N. Cavasotto, C. Cavasotto, Mariela Bollini, 2021, RSC advances.

Flexi-pharma: a molecule-ranking strategy for virtual screening using pharmacophores from ligand-free conformational ensembles

Claudio N. Cavasotto, Pilar Cossio, Isaias Lans, 2020, Journal of Computer-Aided Molecular Design.

In silico drug discovery and design : theory, methods, challenges, and applications

Claudio N. Cavasotto, C. Cavasotto, 2015 .

Chapter 8:Binding Free Energy Calculation and Scoring in Small-Molecule Docking

Claudio N. Cavasotto, C. Cavasotto, 2012 .

Ligand and Decoy Sets for Docking to G Protein-Coupled Receptors

Claudio N. Cavasotto, Edgar A. Gatica, C. Cavasotto, 2012, J. Chem. Inf. Model..

High-throughput and in silico screenings in drug discovery

Sharangdhar S. Phatak, Claudio N Cavasotto, Sharangdhar S Phatak, 2009, Expert opinion on drug discovery.

The Challenge of Considering Receptor Flexibility in Ligand Docking and Virtual Screening

Claudio N. Cavasotto, Ruben Abagyan, Andrew Orry, 2005 .

Conformational Sampling of Protein Flexibility in Generalized Coordinates: Application to Ligand Docking

Claudio N. Cavasotto, Ruben Abagyan, Julio A. Kovacs, 2005 .

Docking methods for structure-based library design.

Claudio N. Cavasotto, Sharangdhar S. Phatak, Claudio N Cavasotto, 2011, Methods in molecular biology.

Molecular modeling of glucose diffusivity in silica nanochannels.

Mauro Ferrari, Claudio N Cavasotto, Arturas Ziemys, 2009, Journal of nanoscience and nanotechnology.

Insights into the product release mechanism of dengue virus NS3 helicase

Natalia S. Adler, C. Cavasotto, D. Estrin, 2022, Nucleic acids research.

Ligand-Steered Modeling and Docking: A Benchmarking Study in Class A G-Protein-Coupled Receptors

Claudio N. Cavasotto, Sharangdhar S. Phatak, Edgar A. Gatica, 2010, J. Chem. Inf. Model..

Quantum Chemical Approaches in Structure-Based Virtual Screening and Lead Optimization

Claudio N. Cavasotto, Natalia S. Adler, Maria G. Aucar, 2018, Front. Chem..

Non Inflammatory Boronate Based Glucose-Responsive Insulin Delivery Systems

Claudio N. Cavasotto, Sharangdhar S. Phatak, C. Cavasotto, 2012, PloS one.

Normal mode-based approaches in receptor ensemble docking.

Claudio N. Cavasotto, Claudio N Cavasotto, C. Cavasotto, 2012, Methods in molecular biology.

Handling Protein Flexibility in Docking and High‐Throughput Docking: From Algorithms to Applications

Claudio N. Cavasotto, C. Cavasotto, 2011 .

Quantum mechanical binding free energy calculation for phosphopeptide inhibitors of the Lck SH2 domain

Claudio N. Cavasotto, Victor M. Anisimov, C. Cavasotto, 2011, J. Comput. Chem..

De novo design approaches targeting an envelope protein pocket to identify small molecules against dengue virus.

Natalia S. Adler, C. Cavasotto, A. Gamarnik, 2019, European journal of medicinal chemistry.

Homology models in docking and high-throughput docking.

Claudio N Cavasotto, C. Cavasotto, 2011, Current topics in medicinal chemistry.

High-throughputandin silico screeningsindrugdiscovery

Claudio N. Cavasotto, Sharangdhar S. Phatak, Clifford Stephan, 2009 .

The binding mode of petrosaspongiolide M to the human group IIA phospholipase A(2): exploring the role of covalent and noncovalent interactions in the inhibition process.

C. Cavasotto, A. Ziemys, R. Riccio, 2009, Chemistry.

X-aptamers: a bead-based selection method for random incorporation of druglike moieties onto next-generation aptamers for enhanced binding.

D. Volk, D. Gorenstein, A. Somasunderam, 2012, Biochemistry.

Self-energies for the particle-hole propagator from Feynman-Dyson equations

C. Cavasotto, R. Bochicchio, H. Grinberg, 1995 .