Federico Gago

发表

A reverse combination of structure-based and ligand-based strategies for virtual screening

Álvaro Cortés Cabrera, Federico Gago, Antonio Morreale, 2012, Journal of Computer-Aided Molecular Design.

Structure–affinity relationships for the binding of actinomycin D to DNA

Federico Gago, Angel R. Ortiz, José Gallego, 1997, J. Comput. Aided Mol. Des..

Automated docking and molecular dynamics simulations of nimesulide in the cyclooxygenase active site of human prostaglandin-endoperoxide synthase-2 (COX-2)

Carlos Pérez, Federico Gago, Raquel García-Nieto, 2000, J. Comput. Aided Mol. Des..

Chapter 10:COMparative BINding Energy (COMBINE) Analysis as a Structure-Based 3D-QSAR Method

Federico Gago, Antonio Morreale, 2012 .

Molecular simulations of drug-receptor complexes in anticancer research.

Federico Gago, F. Gago, 2012, Future medicinal chemistry.

Comparative binding energy analysis of haloalkane dehalogenase substrates: Modelling of enzyme-substrate complexes by molecular docking and quantum mechanical calculations

Jirí Damborský, Rebecca C. Wade, Federico Gago, 2003, J. Comput. Aided Mol. Des..

3D-QSAR methods on the basis of ligand–receptor complexes. Application of COMBINE and GRID/GOLPE methodologies to a series of CYP1A2 ligands

Ferran Sanz, Juan José Lozano, Nuria B. Centeno, 2000, J. Comput. Aided Mol. Des..

Comparative Binding Energy Analysis

Federico Gago, Angel R. Ortiz, Rebecca C. Wade, 2002 .

Current perspective of information technologies in drug discovery

Ferran Sanz, Federico Gago, 2002, J. Comput. Aided Mol. Des..

CRDOCK: An Ultrafast Multipurpose Protein-Ligand Docking Tool

Álvaro Cortés Cabrera, Federico Gago, Antonio Morreale, 2012, J. Chem. Inf. Model..

Insight into the sequence-specific elements leading to increased DNA bending and ligase-mediated circularization propensity by antitumor trabectedin

Federico Gago, Alberto Mills, F. Gago, 2021, Journal of Computer-Aided Molecular Design.

Modelling and simulation: a computational perspective in anticancer drug discovery.

Federico Gago, 2004, Current medicinal chemistry. Anti-cancer agents.

Modulation of binding strength in several classes of active site inhibitors of acetylcholinesterase studied by comparative binding energy analysis.

F. J. Luque, Federico Gago, F Javier Luque, 2004, Journal of medicinal chemistry.

Overcoming the Inadequacies or Limitations of Experimental Structures as Drug Targets by Using Computational Modeling Tools and Molecular Dynamics Simulations

Federico Gago, F. Gago, E. Marco, 2007, ChemMedChem.

Protein–protein interactions at an enzyme–substrate interface: Characterization of transient reaction intermediates throughout a full catalytic cycle of Escherichia coli thioredoxin reductase

Federico Gago, F. Gago, David Rodriguez-Larrea, 2010, Proteins.

In silico activation of Src tyrosine kinase reveals the molecular basis for intramolecular autophosphorylation.

Federico Gago, Jesús Mendieta, J. Mendieta, 2004, Journal of molecular graphics & modelling.

Phosphorylation modulates the alpha-helical structure and polymerization of a peptide from the third tau microtubule-binding repeat.

Federico Gago, Jesús Mendieta, Jesús Avila, 2005, Biochimica et biophysica acta.

Chemometrical identification of mutations in HIV-1 reverse transcriptase conferring resistance or enhanced sensitivity to arylsulfonylbenzonitriles.

Federico Gago, F. Gago, F. Rodríguez-Barrios, 2004, Journal of the American Chemical Society.

Optimization of taxane binding to microtubules: binding affinity dissection and incremental construction of a high-affinity analog of paclitaxel.

Federico Gago, F. Gago, I. Barasoain, 2008, Chemistry & biology.

Additional Mutations in HIV-1 Reverse Transcriptase are Involved in the Highly Ordered Regulation of NRTI Resistance

Niko Beerenwinkel, Federico Gago, Tobias Sing, 2005 .

AZINO-FUSED BENZIMIDAZOLIUM SALTS AS DNA INTERCALATING AGENTS. 2.

Federico Gago, Joaquín Pastor, Beatriz de Pascual-Teresa, 1997 .

Assessment by molecular dynamics simulations of the structural determinants of DNA-binding specificity for transcription factor Sp1.

Federico Gago, Raquel García-Nieto, F. Gago, 2003, Journal of molecular biology.

The molecular basis of resilience to the effect of the Lys103Asn mutation in non-nucleoside HIV-1 reverse transcriptase inhibitors studied by targeted molecular dynamics simulations.

Jan Balzarini, Federico Gago, F. Gago, 2005, Journal of the American Chemical Society.

Quantitative analysis of substrate specificity of haloalkane dehalogenase LinB from Sphingomonas paucimobilis UT26.

Yuji Nagata, Jirí Damborský, Federico Gago, 2005, Biochemistry.

Rational re-design of haloalkane dehalogenases guided bycomparative binding energy analysis

Jan Kmuníček, Rebecca C. Wade, Jiří Damborský, 2003 .

Structure, physiological role, and specific inhibitors of human thymidine kinase 2 (TK2): Present and future

Jan Balzarini, Federico Gago, F. Gago, 2008, Medicinal research reviews.