A computational model of the nicotinic acetylcholine binding site. - Enrique Gálvez-ruano; Isabel Iriepa-Canalda; Antonio Morreale; Kenny B. Lipkowitz (J. Comput. Aided Mol. Des., 1999)

Continuum and discrete calculation of fractional contributions to solvation free energy. - Antonio Morreale; Josep Lluis Gelpí; F. Javier Luque; Modesto Orozco (J. Comput. Chem., 2003)

Hydration Free Energy in Macromolecules. - Antonio Morreale; Xavier de la Cruz; Tim Meyer; Josep Lluis Gelpí; F. Javier Luque; Modesto Orozco (Spanish Bioinformatics Conference, 2004)

Structure-Based Discovery of Novel Non-nucleosidic DNA Alkyltransferase Inhibitors: Virtual Screening and in Vitro and in Vivo Activities. - Federico M. Ruiz; Rubén Gil-Redondo; Antonio Morreale; Angel R. Ortiz; Carmen Fàbrega; Jerónimo Bravo (J. Chem. Inf. Model., 2008)

VSDMIP: virtual screening data management on an integrated platform. - Rubén Gil-Redondo; Jorge Estrada; Antonio Morreale; Fernando Herranz; Javier Sancho; Angel R. Ortiz (J. Comput. Aided Mol. Des., 2009)

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)

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)

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)