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2020 – today
- 2021
[j17]Alberto Mills
, Federico Gago:
Insight into the sequence-specific elements leading to increased DNA bending and ligase-mediated circularization propensity by antitumor trabectedin. J. Comput. Aided Mol. Des. 35(6): 707-719 (2021)- 2020
- [j16]Alberto Mills, Federico Gago:
Atomistic insight into sequence-directed DNA bending and minicircle formation propensity in the absence and presence of phased A-tracts. J. Comput. Aided Mol. Des. 34(3): 253-265 (2020) - [j15]Almudena Perona, M. Piedad Ros, Alberto Mills, Antonio Morreale, Federico Gago:
Distinct binding of cetirizine enantiomers to human serum albumin and the human histamine receptor H1. J. Comput. Aided Mol. Des. 34(10): 1045-1062 (2020)
2010 – 2019
- 2019
- [j14]Pedro A. Sánchez-Murcia, Alberto Mills, Álvaro Cortés Cabrera, Federico Gago:
Unravelling the covalent binding of zampanolide and taccalonolide AJ to a minimalist representation of a human microtubule. J. Comput. Aided Mol. Des. 33(7): 627-644 (2019) - [j13]Gabriele Cruciani, Yvonne C. Martin, Andy Vinter, Richard Lewis, Federico Gago, Terry R. Stouch:
How computational chemistry develops: a tribute to Peter Goodford. J. Comput. Aided Mol. Des. 33(8): 699-703 (2019) - 2017
- [j12]Pedro A. Sánchez-Murcia, Álvaro Cortés Cabrera, Federico Gago:
Structural rationale for the cross-resistance of tumor cells bearing the A399V variant of elongation factor eEF1A1 to the structurally unrelated didemnin B, ternatin, nannocystin A and ansatrienin B. J. Comput. Aided Mol. Des. 31(10): 915-928 (2017) - 2014
- [j11]Javier Klett, Álvaro Cortés Cabrera, Rubén Gil-Redondo, Federico Gago, Antonio Morreale:
ALFA: Automatic Ligand Flexibility Assignment. J. Chem. Inf. Model. 54(1): 314-323 (2014) - 2012
- [j10]Federico Gago:
Reflections on the past 25 years. J. Comput. Aided Mol. Des. 26(1): 45 (2012) - [j9]Álvaro Cortés Cabrera, Federico Gago, Antonio Morreale:
A reverse combination of structure-based and ligand-based strategies for virtual screening. J. Comput. Aided Mol. Des. 26(3): 319-327 (2012) - [j8]Álvaro Cortés Cabrera, Antonio Morreale, Federico Gago, Celerino Abad-Zapatero:
AtlasCBS: a web server to map and explore chemico-biological space. J. Comput. Aided Mol. Des. 26(9): 995-1003 (2012) - [j7]Álvaro Cortés Cabrera, Javier Klett, Helena G. Dos Santos, Almudena Perona, Rubén Gil-Redondo, Sandrea M. Francis, Eva-Maria Priego, Federico Gago, Antonio Morreale:
CRDOCK: An Ultrafast Multipurpose Protein-Ligand Docking Tool. J. Chem. Inf. Model. 52(8): 2300-2309 (2012) - 2011
- [j6]Álvaro Cortés Cabrera, Rubén Gil-Redondo, Almudena Perona, Federico Gago, Antonio Morreale:
VSDMIP 1.5: an automated structure- and ligand-based virtual screening platform with a PyMOL graphical user interface. J. Comput. Aided Mol. Des. 25(9): 813-824 (2011)
2000 – 2009
- 2003
- [j5]Jan Kmunícek, Michal Bohác, Santos Luengo, Federico Gago, Rebecca C. Wade, Jirí Damborský:
Comparative binding energy analysis of haloalkane dehalogenase substrates: Modelling of enzyme-substrate complexes by molecular docking and quantum mechanical calculations. J. Comput. Aided Mol. Des. 17(5-6): 299-311 (2003) - 2002
- [j4]Ferran Sanz, Federico Gago:
Current perspective of information technologies in drug discovery. J. Comput. Aided Mol. Des. 16(11): 767-768 (2002) - 2000
- [j3]Raquel García-Nieto, Carlos Pérez, Federico Gago:
Automated docking and molecular dynamics simulations of nimesulide in the cyclooxygenase active site of human prostaglandin-endoperoxide synthase-2 (COX-2). J. Comput. Aided Mol. Des. 14(2): 147-160 (2000) - [j2]Juan José Lozano, Manuel Pastor, Gabriele Cruciani, Katrin Gaedt, Nuria B. Centeno, Federico Gago, Ferran Sanz:
3D-QSAR methods on the basis of ligand-receptor complexes. Application of COMBINE and GRID/GOLPE methodologies to a series of CYP1A2 ligands. J. Comput. Aided Mol. Des. 14(4): 341-353 (2000)
1990 – 1999
- 1997
- [j1]José Gallego, Angel R. Ortiz, Beatriz de Pascual-Teresa, Federico Gago:
Structure-affinity relationships for the binding of actinomycin D to DNA. J. Comput. Aided Mol. Des. 11(2): 114-128 (1997)
Coauthor Index
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