CONICET | Buscador de Institutos y Recursos Humanos

ADLER, NATALIA S; CABABIE, LEILA A.; SARTO, CAROLINA; CAVASOTTO, CLAUDIO N; GEBHARD, LEOPOLDO G.; ESTRIN, DARIO; GAMARNIK, ANDREA V.; ARRAR, MEHRNOOSH; KAUFMAN, S.

Insights into the product release mechanism of dengue virus NS3 helicase

NUCLEIC ACIDS RESEARCH; Lugar: Oxford; Año: 2022 vol. 50 p. 6968 - 6979

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VILLOUTREIX, B.O.; CAVASOTTO, C.N.; FERNANDEZ-RECIO, JUAN

Development of COVID-19 therapies: Lessons learnt and ongoing efforts.

Front. Drug Discov.; Año: 2022 vol. 2 p. 1019705 - 1019705

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CAVASOTTO, CLAUDIO N.; SCARDINO, VALERIA

Machine Learning Toxicity Prediction: Latest Advances by Toxicity End Point

ACS Omega; Año: 2022 vol. 7 p. 47536 - 47546

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CAVASOTTO, CLAUDIO N.; SÁNCHEZ LAMAS, MAXIMILIANO; MAGGINI, JULIÁN

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

EUROPEAN JOURNAL OF PHARMACOLOGY; Lugar: Amsterdam; Año: 2021 vol. 890 p. 173705 - 173705

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CAVASOTTO, CLAUDIO N.; DI FILIPPO, JUAN I.

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

Molecular Informatics; Año: 2021 vol. 40 p. 2000115 - 2000115

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CAVASOTTO, CLAUDIO N.; DI FILIPPO, JUAN I.

Artificial intelligence in the early stages of drug discovery

ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS; Lugar: Amsterdam; Año: 2021 vol. 698 p. 108730 - 108730

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DI FILIPPO, JUAN I.; BOLLINI, MARIELA; CAVASOTTO, CLAUDIO N.

A machine learning model to predict drug transfer across the human placenta barrier

Frontiers in Chemistry; Lugar: Lausanne; Año: 2021 vol. 9 p. 714678 - 714678

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BAYO, JUAN; FIORE, ESTEBAN; DOMÍNGUEZ, LUCIANA M.; CANTERIO, MARÍA J.; CIARLANTINI, MATÍAS S.; MALVICINI, MARIANA; ATORRASAGASTI, CATALINA; GARCÍA, MARIANA; ROSSI, MARIO; CAVASOTTO, CLAUDIO N.; MARTÍNEZ, ELIZABETH; COMIN, JULIETA; MAZZOLINI, GUILLERMO

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

GUT - AN INTERNATIONAL JOURNAL OF GASTROENTEOROLOGY AND HEPATOLOGY; Lugar: Londres; Año: 2021 vol. 70 p. 1362 - 1374

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SCARDINO, VALERIA; BOLLINI, MARIELA; CAVASOTTO, CLAUDIO N.

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

RSC Advances; Año: 2021 vol. 11 p. 35383 - 35391

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GALLO, GONZALO; ERDMANN, ELEONORA; CAVASOTTO, CLAUDIO N

Evaluation of silicone fluids and resins as CO2 thickeners for enhanced oil recovery using a computational and experimental approach

ACS Omega; Año: 2021 vol. 6 p. 24803 - 24813

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CAVASOTTO, CLAUDIO N.; AUCAR, MARÍA G.

High-throughput docking using quantum mechanical scoring

Frontiers in Chemistry; Año: 2020 vol. 8 p. 246 - 246

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CAVASOTTO, CLAUDIO N.; DI FILIPPO, JUAN I.

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

ChemRxiv; Año: 2020

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LANS, ISAÍAS; PALACIO-RODRÍGUEZ, KAREN; CAVASOTTO, CLAUDIO N; COSSIO, PILAR

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

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN; Lugar: Berlin; Año: 2020 vol. 34 p. 1063 - 1067

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CAVASOTTO, CLAUDIO N

Binding Free Energy Calculation using Quantum Mechanics Aimed for Drug Lead Optimization

METHODS IN MOLECULAR BIOLOGY (CLIFTON, N.J.); Año: 2020 vol. 2114 p. 257 - 268

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AUCAR, MARÍA G.; CAVASOTTO, CLAUDIO N.

Molecular Docking Using Quantum Mechanical-based Methods

METHODS IN MOLECULAR BIOLOGY (CLIFTON, N.J.); Año: 2020 vol. 2114 p. 269 - 284

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CAVASOTTO, CLAUDIO N.; AUCAR, MARÍA G.; ADLER, NATALIA S.

Computational chemistry in drug lead discovery and design

International Journal of Quantum Chemistry; Año: 2019 vol. 119 p. 1 - 19

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LEAL, EMILSE S.; ADLER, NATALIA S.; FERNÁNDEZ, GABRIELA A.; GEBHARD, LEOPOLDO G.; BATTINI, LEANDRO; AUCAR, MARIA G.; VIDELA, MARIELA; MONGE, MARÍA EUGENIA; HERNÁNDEZ DE LOS RÍOS, ALEJANDRO; ACOSTA DÁVILA, JOHN ALEJANDRO; MORELL, MARÍA L.; CORDO, SANDRA M.; GARCÍA, CYBELE C.; GAMARNIK, ANDREA V.; CAVASOTTO, CLAUDIO N.; BOLLINI, MARIELA

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

EUROPEAN JOURNAL OF MEDICAL CHEMISTRY; Lugar: Paris; Año: 2019 vol. 182 p. 111628 - 111628

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PALACIO-RODRÍGUEZ, KAREN; LANS, ISAÍAS; CAVASOTTO, CLAUDIO N; COSSIO, PILAR

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

Scientific Reports; Año: 2019 vol. 9 p. 5142 - 5142

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BOLLINI, M.; LEAL, EMILSE S.; ADLER, NATALIA S.; AUCAR, MARÍA G.; FERNANDEZ, G.A.; PASCUAL, MARÍA J.; MERWAISS, F.; ALVAREZ, DIEGO; CAVASOTTO, CLAUDIO N.

Discovery of novel bovine viral diarrhea inhibitors using structure-based virtual screening on the envelope protein E2

Frontiers in Chemistry; Lugar: Lausanne; Año: 2018 vol. 6 p. 1 - 10

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CAVASOTTO, CLAUDIO N.; ADLER, NATALIA S.; AUCAR, MARÍA G.

Quantum chemical approaches in structure-based virtual screening and lead optimization

Frontiers in Chemistry; Año: 2018 vol. 6 p. 1 - 7

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JEONG, YEON-TAE; SIMONESCHI, DANIELE; KEEGAN, SARAH; MELVILLE, DAVID; ADLER, NATALIA S; SARAF, ANITA; FLORENS, LAURENCE; WASHBURN, MICHAEL P; CAVASOTTO, CLAUDIO N; FENYÖ, DAVID; CUERVO, ANA MARIA; ROSSI, MARIO; PAGANO, MICHELE

The ULK1-FBXW5-SEC23B nexus controls autophagy

eLife; Año: 2018 vol. 7 p. 42253 - 42253

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PASCUAL, MARÍA J.; MERWAISS, F.; LEAL, EMILSE S.; QUINTANA, MARÍA E.; CAPOZZO, ALEJANDRA; CAVASOTTO, CLAUDIO N.; BOLLINI, MARIELA; ALVAREZ, DIEGO

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

ANTIVIRAL RESEARCH; Lugar: Amsterdam; Año: 2018 vol. 149 p. 179 - 190

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SZALAI, ALAN M.; ARMANDO, NATALIA G.; BARABAS, FEDERICO M.; STEFANI, FERNANDO D.; GIORDANO, LUCIANA; BARI, SARA E.; CAVASOTTO, CLAUDIO N.; SILBERSTEIN, SUSANA; ARAMENDIA, PEDRO F

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

PHYSICAL CHEMISTRY CHEMICAL PHYSICS; Lugar: CAMBRIDGE; Año: 2018 vol. 20 p. 29212 - 29220

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LEAL, EMILSE S.; AUCAR, MARÍA G.; GEBHARD, LEOPOLDO G.; IGLESIAS, NESTOR G.; CASAL, JUAN J.; PASCUAL, MARÍA J.; GAMARNIK, ANDREA V.; CAVASOTTO, CLAUDIO N.; BOLLINI, MARIELA

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

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS; Lugar: Amsterdam; Año: 2017 vol. 27 p. 3851 - 3855

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LAVECCHIA, M; PUIG DE LA BELLACASA R.; BORRELL, J.I.; CAVASOTTO, CLAUDIO N.

Investigating molecular dynamics-guided lead optimization of EGFR inhibitors

BIOORGANIC & MEDICINAL CHEMISTRY.; Lugar: Amsterdam; Año: 2016 vol. 24 p. 768 - 778

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CAVASOTTO, CLAUDIO N.; PALOMBA, D.

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

CHEMICAL COMMUNICATIONS; Lugar: CAMBRIDGE; Año: 2015 vol. 51 p. 13576 - 13594

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SPYRAKIS, F.; CAVASOTTO, CLAUDIO N.

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

ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS; Lugar: Amsterdam; Año: 2015 vol. 583 p. 105 - 119

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ROSSI, M.; ROTBLAT, B.; ANSELL, K.; AMELIO, I.; CARAGLIA, M.; MISSO, G.; BERNASSOLA, F.; CAVASOTTO, CLAUDIO NORBERTO; KNIGHT, R.; CIECHANOVER, A.; MELINO, G.

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

Cell Death & Disease; Lugar: Londres; Año: 2014 vol. 5 p. 1 - 5

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PETROV, R.R.; KNIGHT, L.; CHEN, S.-R.; WAGER-MILLER, J.; MCDANIEL, S.W.; DIAZ, FANNY; BARTH, F.; PAN, H.-L.; MACKIE, K.; CAVASOTTO, CLAUDIO N.; DIAZ, PHILIPPE

Mastering tricyclic ring systems for desirable functional cannabinoid activity

EUROPEAN JOURNAL OF MEDICAL CHEMISTRY; Lugar: Paris; Año: 2013 vol. 69 p. 881 - 907

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BRAND, C.S.; JOCKER, H.J.; GORFE, A.A.; CAVASOTTO, CLAUDIO N.; DESSAUER, C.W.

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

JOURNAL OF PHARMACOLOGY AND EXPERIMENTAL THERAPEUTICS; Lugar: Baltimore; Año: 2013 vol. 347 p. 265 - 275

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DOMENECH, R.; HERNÁNDEZ-CIFRE, J.G.; BACARIZO, J.; DIEZ-PEÑA, A.I.; MARTÍNEZ-RODRÍGUEZ, S.; CAVASOTTO, CLAUDIO N.; GARCÍA DE LA TORRE, J.; CÁMARA-ARTIGÁS, A.; VELÁZQUEZ-CAMPOY, ADRIÁN; NEIRA, JOSE L.

The histidine-phosphocarrier protein of the phosphoenolpyruvate: sugar phosphotransferase system of Bacillus sphaericus self-associates

PLOS ONE; Lugar: San Francisco; Año: 2013 vol. 8 p. 69307 - 69307

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DASGUPTA, I,; TANIFUM, E.A.; SRIVASTAVA, M.; PHATAK, SHARANGDHAR S.; CAVASOTTO, CLAUDIO N.; ANNAPRAGADA, ANANTH

Non Inflammatory Boronate Based Glucose-Responsive Insulin Delivery Systems

PLOS ONE; Lugar: San Francisco; Año: 2012 vol. 7 p. 29585 - 29585

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CAVASOTTO, CLAUDIO N.

Normal mode-based approaches in receptor ensemble docking

METHODS IN MOLECULAR BIOLOGY (CLIFTON, N.J.); Año: 2012 vol. 819 p. 157 - 168

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HE, W.; ELIZONDO-ROJAS, M.A.; LI, X.; LOKESH, G.; SOMASUNDERAM, A.; THIVIYANATHAN, V.; VOLK, D.E.; DURLAND, R.H.; ENGLEHARDT, J.; CAVASOTTO, CLAUDIO NORBERTO; GORENSTEIN, DAVID G.

X-Aptamers: A Bead-Based Selection Method for Random Incorporation of Druglike Moieties onto Next-Generation Aptamers for Enhanced Binding

BIOCHEMISTRY; Lugar: Washington; Año: 2012 vol. 51 p. 8321 - 8323

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FORTI, F.; CAVASOTTO, CLAUDIO N.; OROZCO, M.; BARRIL, XAVIER; LUQUE, F. JAVIER

A multilevel strategy for the exploration of the conformational flexibility of small molecules

JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Washington; Año: 2012 vol. 8 p. 1808 - 1819

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GATICA, EDGAR A.; CAVASOTTO, CLAUDIO N.

Ligand and decoy sets for docking to G Protein-Coupled Receptors.

JOURNAL OF CHEMICAL INFORMATION AND MODELING; Lugar: Washington; Año: 2012 vol. 52 p. 1 - 6

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CAVASOTTO, CLAUDIO N.

Homology models in docking and high-throughput docking

Current Topics in Medicinal Chemistry; Año: 2011 vol. 11 p. 1528 - 1534

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ANISIMOV, VICTOR M.; CAVASOTTO, CLAUDIO N.

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

JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Lugar: Washington; Año: 2011 vol. 115 p. 7896 - 7905

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ECHENIQUE, PABLO; CAVASOTTO, CLAUDIO N.; DE MARCO, MONICA; GARCÍA-RISUEÑO, PABLO; ALONSO, JOSÉ L.

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

PLOS ONE; Lugar: San Francisco; Año: 2011 vol. 6 p. 24563 - 24563

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BOCANEGRA, R.; NEVOT, M.; DOMENECH, R.; LOPEZ, I.; ABIÁN, OLGA; RODRIGUEZ-HUETE, A.; CAVASOTTO, CLAUDIO N.; VELÁZQUEZ-CAMPOY, ADRIÁN; GOMEZ, J.; MARTINEZ, M.A.; NEIRA, JOSE L.; MATEU, MAURICIO G.

Cocktails of designed interfacial peptides abolish in vitro the assembly of the HIV-1 capsid and inhibit virus infection of cultured cells

PLOS ONE; Lugar: San Francisco; Año: 2011 vol. 6 p. 23877 - 23877

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ANISIMOV, VICTOR M.; ZIEMYS, ARTURAS; KIZHAKE, S.; YUAN, Z.; NATARAJAN, AMARNATH; CAVASOTTO, CLAUDIO N.

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

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN; Lugar: Berlin; Año: 2011 vol. 25 p. 1071 - 1084

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ECHENIQUE, PABLO; CAVASOTTO, CLAUDIO N.; GARCÍA-RISUEÑO, PABLO

The canonical equilibrium of constrained molecular models

EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS; Lugar: Paris; Año: 2011 vol. 200 p. 5 - 54

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ANISIMOV, VICTOR M.; CAVASOTTO, CLAUDIO N.

Quantum Mechanical Binding Free-energy Calculation for Phosphopeptide Inhibitors of the Lck SH2 Domain

JOURNAL OF COMPUTATIONAL CHEMISTRY; Año: 2011 vol. 32 p. 2254 - 2263

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CAVASOTTO, CLAUDIO N.; PHATAK, SHARANGDHAR S.

Docking Methods for Structure-Based Library Design

METHODS IN MOLECULAR BIOLOGY (CLIFTON, N.J.); Año: 2011 vol. 685 p. 614 - 623

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VILAR, SANTIAGO; FERINO, GIULIO; PHATAK, SHARANGDHAR S.; BERK, BARKIN; CAVASOTTO, CLAUDIO N.; COSTANZI, STEFANO

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

JOURNAL OF MOLECULAR GRAPHICS & MODELLING.; Año: 2011 vol. 29 p. 614 - 623

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PHATAK, SHARANGDHAR S.; GATICA, EDGAR A.; CAVASOTTO, CLAUDIO N.

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

JOURNAL OF CHEMICAL INFORMATION AND MODELING; Año: 2010 vol. 50 p. 2119 - 2128

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CAVASOTTO, CLAUDIO N.; PHATAK, SHARANGDHAR S.

Homology modeling in drug discovery: current trends and applications

DRUG DISCOVERY TODAY; Año: 2009 vol. 14 p. 676 - 683

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DIAZ, PHILIPPE; PHATAK, SHARANGDHAR S.; XU, J.; DIAZ, FANNY-ASTRUC; CAVASOTTO, CLAUDIO N.; NAGUIB, MOHAMMED

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

JOURNAL OF MEDICINAL CHEMISTRY; Año: 2009 vol. 52 p. 433 - 444

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MONTI, MARIA C.; CASAPULLO, A.; CAVASOTTO, CLAUDIO N.; TOSCO, A.; DAL PIAZ, F.; ZIEMYS, ARTURAS; MARGARUCCI, L.; RICCIO, R.

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.

CHEMISTRY-A EUROPEAN JOURNAL; Año: 2009 vol. 15 p. 1155 - 1163

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DIAZ, PHILIPPE; PHATAK, SHARANGDHAR S.; XU, J.; FRONCZEK, F.; ASTRUC-DIAZ, FANNY; THOMPSON, C.; CAVASOTTO, CLAUDIO N.; NAGUIB, MOHAMMED

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

CHEMMEDCHEM; Año: 2009 vol. 4 p. 1615 - 1629

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ANISIMOV, VICTOR M.; BUGAENKO, V.L.; CAVASOTTO, CLAUDIO N.

Quantum Mechanical Dynamics of Charge Transfer in Ubiquitin in Aqueous Solution

Chemphyschem; Año: 2009 vol. 10 p. 3194 - 3196

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ZIEMYS, ARTURAS; FERRARI, MAURO; CAVASOTTO, CLAUDIO N.

Molecular modeling of glucose diffusivity in silica nanochannels

JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY; Año: 2009 vol. 9 p. 6349 - 6359

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PHATAK, SHARANGDHAR S.; STEPHAN, CLIFFORD C.; CAVASOTTO, CLAUDIO N.

High-throughput and in silico screenings in drug discovery

EXPERT OPINION ON DRUG DISCOVERY; Año: 2009 vol. 4 p. 947 - 959

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BISSON, WILLIAM H.; ABAGYAN, RUBEN A.; CAVASOTTO, CLAUDIO N.

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

JOURNAL OF MOLECULAR GRAPHICS & MODELLING.; Año: 2008 vol. 27 p. 452 - 458

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CAVASOTTO, CLAUDIO N.; ORRY, ANDREW J.; MURGOLO, NICHOLAS J.; CZARNIECKI, M.F.; KOCS, S.A.; HAWES, B.E.; O'NEILL, K.A.; HINE, H.; BURTON, M.S.; VOIGT, JOHANN H.; BAYNE, M.L.; MONSMA, FREDERIC J.

Discovery of Novel Chemotypes to a G-Protein-Coupled Receptor through Ligand-Steered Homology Modeling and Structure-Based Virtual Screening

JOURNAL OF MEDICINAL CHEMISTRY; Año: 2008 vol. 51 p. 581 - 588

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CAVASOTTO, CLAUDIO N.; SINGH, NARENDER

Docking and High Throughput Docking: Successes and the Challenge of Protein Flexibility

CURRENT COMPUTER-AIDED DRUG DESIGN; Año: 2008 vol. 4 p. 221 - 234

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CHEN, W.; DANG, T.; BLIND, R.D.; WANG, Z.; CAVASOTTO, CLAUDIO N.; ROGATSKY, I.; LOGAN, SUSAN K.; GARABEDIAN, MICHAEL J.

Glucocorticoid receptor phosphorylation differentially affects target gene expression

MOLECULAR ENDOCRINOLOGY; Año: 2008 vol. 22 p. 1754 - 1766

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PINEDA TORRA, I.; ISMAILI, N.; FEIG, J.E.; XU, C.; CAVASOTTO, CLAUDIO N.; PANCRATOV, R.; ROGATSKY, I.; NEUBERT, T.A.; FISHER, E.A.; GARABEDIAN, MICHAEL J.

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

MOLECULAR AND CELLULAR BIOLOGY; Año: 2008 vol. 28 p. 2626 - 2636

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MONTI, MARIA C.; CASAPULLO, A.; CAVASOTTO, CLAUDIO N.; NAPOLITANO, A.; RICCIO, R.

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

CHEMBIOCHEM; Año: 2007 vol. 8 p. 1585 - 1591

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CAVASOTTO, CLAUDIO N.; ORRY, ANDREW J.

Ligand Docking and Structure-based Virtual Screening in Drug Discovery

Current Topics in Medicinal Chemistry; Año: 2007 vol. 7 p. 1006 - 1014

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ORRY, ANDREW J.; ABAGYAN, RUBEN A.; CAVASOTTO, CLAUDIO N.

Structure-based development of target-specific compound libraries

DRUG DISCOVERY TODAY; Año: 2006 vol. 11 p. 261 - 266

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CAVASOTTO, CLAUDIO N.; ORTIZ, MARÍA A.; ABAGYAN, RUBEN A.; PIEDRAFITA, F. JAVIER

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

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS; Año: 2006 vol. 16 p. 1969 - 1974

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CAVASOTTO, CLAUDIO N.

Ligand Docking and Virtual Screening in Structure-based Drug Discovery

AIP CONFERENCE PROCEEDINGS; Año: 2006 vol. 851 p. 34 - 49

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HERNANDEZ, JOSE A.; MEIER, JORG; BARRERA, FRANCISCO N.; RUIZ DE LOS PANOS, OLGA; HURTADO-GOMEZ, ESTEBAN; BES, M. TERESA; FILLAT, MARÍA T.; PELEATO, MARIA L.; CAVASOTTO, CLAUDIO N.; NEIRA, JOSE L.

The Conformational Stability and Thermodynamics of Fur A (Ferric Uptake Regulator) from Anabaena sp. PCC 7119

BIOPHYSICAL JOURNAL; Año: 2005 vol. 89 p. 4188 - 4200

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CAVASOTTO, CLAUDIO N.; KOVACS, JULIO A.; ABAGYAN, RUBEN A.

Representing Receptor Flexibility in Ligand Docking through Relevant Normal Modes

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY; Año: 2005 vol. 127 p. 9632 - 9640

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LI, W.; CAVASOTTO, CLAUDIO N.; CARDOZO, TIMOTHY; HA, S.; DANG, T.; TANEJA, S.S.; LOGAN, SUSAN K.; GARABEDIAN, MICHAEL J.

Androgen Receptor Mutations Identified in Prostate Cancer and Androgen Insensitivity Syndrome Display Aberrant ART-27 Coactivator Function

MOLECULAR ENDOCRINOLOGY; Año: 2005 vol. 19 p. 2273 - 2282

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CAVASOTTO, CLAUDIO N.; ORRY, ANDREW J.; ABAGYAN, RUBEN A.

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

CURRENT COMPUTER-AIDED DRUG DESIGN; Año: 2005 vol. 1 p. 423 - 440

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KOVACS, JULIO A.; CAVASOTTO, CLAUDIO N.; ABAGYAN, RUBEN A.

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

JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE; Año: 2005 vol. 2 p. 354 - 361

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CAVASOTTO, CLAUDIO NORBERTO; ABAGYAN, RUBEN A.

Protein Flexibility in Ligand Docking and Virtual Screening to Protein Kinases

JOURNAL OF MOLECULAR BIOLOGY; Año: 2004 vol. 337 p. 209 - 225

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CAVASOTTO, CLAUDIO N.; LIU, G.; JAMES, S.Y.; HOBBS, P.J.; PETERSON, V.J.; BHATTACHARYA, A.A.; KOLLURI, SIVA K.; ZHANG, X.-K.; LEID, M.; ABAGYAN, RUBEN A.; LIDDINGTON, ROBERT C.; DAWSON, M.I.

Determinants of Retinoid X Receptor Transcriptional Antagonism

JOURNAL OF MEDICINAL CHEMISTRY; Año: 2004 vol. 47 p. 4360 - 4372

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BORDNER, ANDREW J.; CAVASOTTO, CLAUDIO N.; ABAGYAN, RUBEN A.

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

JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Año: 2003 vol. 107 p. 9601 - 9609

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CAVASOTTO, CLAUDIO N.; ORRY, ANDREW J.; ABAGYAN, RUBEN A.

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

PROTEINS: STRUCTURE, FUNCTION AND GENETICS; Año: 2003 vol. 51 p. 423 - 433

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GIRIBET, CLAUDIA G.; RUIZ DE AZUA, MARTIN C.; VIZIOLI, CELIA V.; CAVASOTTO, CLAUDIO N.

Electronic Mechanisms of Intra and Intermolecular J Couplings in Systems with C-HO Interactions

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES; Año: 2003 vol. 4 p. 203 - 217

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BORDNER, ANDREW J.; CAVASOTTO, CLAUDIO N.; ABAGYAN, RUBEN A.

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

JOURNAL OF PHYSICAL CHEMISTRY B - (Print); Año: 2002 vol. 106 p. 11009 - 11015

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CAVASOTTO, CLAUDIO N.

Finite expansion of the inverse matrix in the polarization propagator method

THEORETICAL CHEMISTRY ACCOUNTS; Año: 2000 vol. 104 p. 491 - 498

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CAVASOTTO, CLAUDIO NORBERTO; GRINBERG, HORACIO

A Liouville-Space Method For The Decoupling Of The Polarization Propagator Equation Of Motion

Chemical Physics Letters; Año: 1999 vol. 303 p. 558 - 566

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BOCHICCHIO, ROBERTO R.; FERRARO, MARTA B.; GRINBERG, HORACIO; CAVASOTTO, CLAUDIO NORBERTO

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

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM; Año: 1995 vol. 335 p. 1 - 9

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CAVASOTTO, CLAUDIO N.; GIRIBET, CLAUDIA G.; RUIZ DE AZÚA, MARTIN C.; CONTRERAS, RUBEN H.

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

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CAVASOTTO, CLAUDIO NORBERTO; GIRIBET, CLAUDIA G.; RUIZ DE AZUA, M.C.; CONTRERAS, R.H.; PEREZ, J.

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

JOURNAL OF MAGNETIC RESONANCE; Año: 1990 vol. 87 p. 209 - 219

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CONTRERAS, RUBEN H.; GIRIBET, CLAUDIA G.; RUIZ DE AZÚA, MARTIN C.; CAVASOTTO, CLAUDIO N.; AUCAR, GUSTAVO A.; KRIVDIN, LEONID B.

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

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CAVASOTTO, CLAUDIO N.; GIRIBET, CLAUDIA G.; CONTRERAS, RUBEN H.

Localization method for semiempirical molecular orbitals based on the boys-foster criterion

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