Structure-affinity relationships for the binding of actinomycin D to DNA. - José Gallego; Angel R. Ortiz; Beatriz de Pascual-Teresa; Federico Gago (J. Comput. Aided Mol. Des., 1997)

Automated docking and molecular dynamics simulations of nimesulide in the cyclooxygenase active site of human prostaglandin-endoperoxide synthase-2 (COX-2). - Raquel García-Nieto; Carlos Pérez; Federico Gago (J. Comput. Aided Mol. Des., 2000)

3D-QSAR methods on the basis of ligand-receptor complexes. Application of COMBINE and GRID/GOLPE methodologies to a series of CYP1A2 ligands. - Juan José Lozano; Manuel Pastor; Gabriele Cruciani; Katrin Gaedt; Nuria B. Centeno; Federico Gago; Ferran Sanz (J. Comput. Aided Mol. Des., 2000)

Current perspective of information technologies in drug discovery. - Ferran Sanz; Federico Gago (J. Comput. Aided Mol. Des., 2002)

Comparative binding energy analysis of haloalkane dehalogenase substrates: Modelling of enzyme-substrate complexes by molecular docking and quantum mechanical calculations. - Jan Kmunícek; Michal Bohác; Santos Luengo; Federico Gago; Rebecca C. Wade; Jirí Damborský (J. Comput. Aided Mol. Des., 2003)

VSDMIP 1.5: an automated structure- and ligand-based virtual screening platform with a PyMOL graphical user interface. - Álvaro Cortés Cabrera; Rubén Gil-Redondo; Almudena Perona; Federico Gago; Antonio Morreale (J. Comput. Aided Mol. Des., 2011)

A reverse combination of structure-based and ligand-based strategies for virtual screening. - Álvaro Cortés Cabrera; Federico Gago; Antonio Morreale (J. Comput. Aided Mol. Des., 2012)

AtlasCBS: a web server to map and explore chemico-biological space. - Álvaro Cortés Cabrera; Antonio Morreale; Federico Gago; Celerino Abad-Zapatero (J. Comput. Aided Mol. Des., 2012)

Reflections on the past 25 years. - Federico Gago (J. Comput. Aided Mol. Des., 2012)

CRDOCK: An Ultrafast Multipurpose Protein-Ligand Docking Tool. - Álvaro Cortés Cabrera; Javier Klett; Helena G. Dos Santos; Almudena Perona; Rubén Gil-Redondo; Sandrea M. Francis; Eva-Maria Priego; Federico Gago; Antonio Morreale (J. Chem. Inf. Model., 2012)

ALFA: Automatic Ligand Flexibility Assignment. - Javier Klett; Álvaro Cortés Cabrera; Rubén Gil-Redondo; Federico Gago; Antonio Morreale (J. Chem. Inf. Model., 2014)

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. - Pedro A. Sánchez-Murcia; Álvaro Cortés Cabrera; Federico Gago (J. Comput. Aided Mol. Des., 2017)

How computational chemistry develops: a tribute to Peter Goodford. - Gabriele Cruciani; Yvonne C. Martin; Andy Vinter; Richard Lewis; Federico Gago; Terry R. Stouch (J. Comput. Aided Mol. Des., 2019)

Unravelling the covalent binding of zampanolide and taccalonolide AJ to a minimalist representation of a human microtubule. - Pedro A. Sánchez-Murcia; Alberto Mills; Álvaro Cortés Cabrera; Federico Gago (J. Comput. Aided Mol. Des., 2019)

Atomistic insight into sequence-directed DNA bending and minicircle formation propensity in the absence and presence of phased A-tracts. - Alberto Mills; Federico Gago (J. Comput. Aided Mol. Des., 2020)

Distinct binding of cetirizine enantiomers to human serum albumin and the human histamine receptor H1. - Almudena Perona; M. Piedad Ros; Alberto Mills; Antonio Morreale; Federico Gago (J. Comput. Aided Mol. Des., 2020)

Insight into the sequence-specific elements leading to increased DNA bending and ligase-mediated circularization propensity by antitumor trabectedin. - Alberto Mills; Federico Gago (J. Comput. Aided Mol. Des., 2021)