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Dr. Claudio Cavasotto

ccavasotto@ibioba-mpsp-conicet.gov.ar

Licenciado y Doctor en Física por la Universidad de Buenos Aires. Postdoctorado en "The Scripps Research Institute" (La Jolla, California). Investigador senior en MolSoft, LLC (La Jolla, California). Profesor Asociado de la University of Texas at Houston.
A partir del 1 de enero de 2012, Investigador de CONICET a cargo del grupo de investigación "Química Computacional y Diseño de Fármacos" en el IBioBA-MPSP.

Publicaciones destacadas


Leal ES, Aucar MG, Gebhard LG, Iglesias NG, Pascual MJ, Casal JJ, Gamarnik AV, Cavasotto CN, Bollini M.
Discovery of novel Dengue virus entry inhibitors via a structure-based approach
Bioorg Med Chem Lett. 27:3851-3855 (2017)


Lavecchia, M.J.; Puig de la Bellacasa, R.; Borrell, J.I.; Cavasotto, C.N.
Investigating molecular dynamics-guided lead optimization of EGFR inhibitors
Bioorganic & Medicinal Chemistry 24:768-78 (2016)


Cavasotto C., Palomba, D.
Expanding the horizons of G protein-coupled receptor structure-based ligand discovery and optimization using homology models
Chemical Communications 51:13576-94 (2015)


Spyrakis, F.; Cavasotto, C.N.
Open challenges in structure-based virtual screening: Receptor modeling, target flexibility consideration and active site water molecules description
Arch. Biochem. Biophys. 583:105-19 (2015)


Petrov RR, Knight L, Chen SR, Wager-Miller J, McDaniel SW, Diaz F, Barth F, Pan HL, Mackie K, Cavasotto CN, Diaz P.
Mastering tricyclic ring systems for desirable functional cannabinoid activity
Eur J Med Chem 69C:881-907 (2013)


Brand CS, Hocker HJ, Gorfe AA, Cavasotto CN, Dessauer CW.
Isoform selectivity of adenylyl cyclase inhibitors: characterization of known and novel compounds
J Pharmacol Exp Ther 347:265-75 (2013)


Gatica, E.A.; Cavasotto, C.N.
Ligand and Decoy Sets for Docking to G Protein-Coupled Receptors
J. Chem. Inf. Model. 52:1-6 (2012)


Cavasotto, C.N.
Binding free energy calculation and scoring in small-molecule docking. In Physico-Chemical and Computational Appraoches to Drug Discovery
Royal Society of Chemistry, Eds. F. Javier Luque and Xavier Barril 195 - 245 (2012)


Echenique P., Cavasotto, C.N., García-Risueño, P.
The canonical equilibrium of constrained molecular models
Eur. Phys. J. ST 200:5-54 (2011)


Anisimov, V.M., Cavasotto, C.N.
Quantum Mechanical Binding Free-energy Calculation for Phosphopeptide Inhibitors of the Lck SH2 Domain
J. Comput. Chem. 32:2254-2263 (2011)


Anisimov, V.M., Cavasotto, C.N.
Hydration free energies using semiempirical quantum mechanical Hamiltonians and a continuum solvent model with multiple atomic-type parameters
J. Phys. Chem. B 115:7896-7905 (2011)


Phatak, S.S., Gatica, E.A., Cavasotto, C.N.
Ligand-steered modeling and docking: A benchmarking study in Class A G-Protein Coupled Receptors
J. Chem. Inf. Model. 50:2119-2128 (2010)


Anisimov, V.M., Bugaenko, V.L., Cavasotto, C.N.
Quantum mechanical dynamics of charge transfer in ubiquitin in aqueous solution
Chem Phys Chem 10, 3194-3196 (2009)


Cavasotto, C.N., Orry, A.J.W., Murgolo, N.J., Czarniecki, M.F., Kocs, S.A., Hawes, B.E., O'Neill, K.A., Hine, H., Burton, M.S., Voigt, J.H., Abagyan, R. A., Bayne, M.L., Monsma, F.J.
Discovery of Novel Antagonist Chemotypes to a G-Protein Coupled Receptor through Ligand-steered Homology Modeling and Structure-based Virtual Screening
J. Med. Chem. 51:581-588 (2008)


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