Claudio N. Cavasotto, Ph.D.
Adjoint Professor |
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Claudio N. Cavasotto, Ph.D.
Adjoint Professor
Department of Biomedical Engineering
Education
- Ph.D. 1999, University of Buenos Aires
Research Areas
Computational chemistry; computational biology; ligand-based and structure-based drug discovery; protein-ligand and protein-protein interaction, force-field development; cheminformatics
Our group is devoted to the development, validation and application to relevant biomedical problems of theoretical and in silico methods for high-resolution protein modelling, ligand-based and structure-based drug discovery, and to study protein interaction and function. Computational methods include docking, virtual screening, 2D- and 3D-QSAR, pharmacophore modelling, molecular dynamics and quantum chemistry approaches. As a support to these tasks we are also active in simulation theory, force-field development and cheminformatics.
Depending on the student’s interests, a tutorial in my laboratory would provide exposure to a wide range of theoretical and computational methods to study biomolecular systems, and aid in the drug discovery process. According to their background, some students might also be interested in developing new algorithms and methods for computer simulation.
Selected Publications
Cavasotto CN et al (2008) Discovery of Novel Chemotypes to a G-Protein-Coupled Receptor through Ligand-Steered Homology Modeling and Structure-Based Virtual Screening. J. Med. Chem, in press. Abstract
Cavasotto CN, AJW Orry (2007) Ligand Docking and Structure-based Virtual Screening in Drug Discovery. Curr. Topics Med. Chem., 7:1015-1023. Abstract
Cavasotto CN, Ortiz MA, Abagyan R, Piedrafita FJ (2006) In silico identification of novel EGFR inhibitors with antiproliferative activity against cancer cells. Bioorg. Med. Chem. Lett., 16:1969-1974. Abstract
Orry AJW, Abagyan R, Cavasotto CN (2006) Structure-Based Development of Drug Target-Specific Compound libraries. Drug Discov. Today, 11:261:266. Abstract
Cavasotto CN, Kovacs J, Abagyan RA (2005) Representing Receptor Flexibility in Ligand Docking through Relevant Normal Modes, J. Am. Chem. Soc., 127:9632:9640. Abstract
Cavasotto CN, Abagyan R (2004) Protein Flexibility in Ligand Docking and Virtual Screening to Protein Kinases. J. Mol. Biol., 337:209-225. Abstract
Cavasotto CN, Liu G, James SY, Hobbs PJ, Peterson VJ, Bhattacharya AA, Kolluri SK, Zhang X-K, Leid M, Abagyan R, Liddington RC, Dawson MI (2004) Determinants of Retinoid X Receptor Transcriptional Antagonism. J. Med. Chem., 47:4360-4372. Abstract
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