Claudio N. Cavasotto

发表

Protein Structure Modeling in Drug Design

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

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

Claudio N. Cavasotto, C. Cavasotto, 2011 .

High-throughputandin silico screeningsindrugdiscovery

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

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

Claudio N. Cavasotto, C. Cavasotto, 2015 .

High-Throughput Docking Using Quantum Mechanical Scoring

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

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.

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.

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

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

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.

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 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..

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..

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

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

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

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

Computational chemistry in drug lead discovery and design

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

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

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

Ligand Docking and Virtual Screening in Structure‐based Drug Discovery

Claudio N. Cavasotto, 2006 .

Direct Derivation of van der Waals Force Field Parameters from Quantum Mechanical Interaction Energies

Claudio N. Cavasotto, Ruben Abagyan, Andrew J. Bordner, 2003 .

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

Claudio N. Cavasotto, C. Cavasotto, 2012 .

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.

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.

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.

Normal mode-based approaches in receptor ensemble docking.

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

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

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

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.

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

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

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.

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.

Homology modeling in drug discovery: current trends and applications.

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

Theory, Methods, and Applications

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

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.

The ULK1-FBXW5-SEC23B nexus controls autophagy

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

Non Inflammatory Boronate Based Glucose-Responsive Insulin Delivery Systems

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

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 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.

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

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

Docking methods for structure-based library design.

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

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

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

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.

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

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

Machine Learning Toxicity Prediction: Latest Advances by Toxicity End Point

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

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.

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.

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.

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

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

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.

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.

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.

Structure-based development of target-specific compound libraries.

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