QSAR Modeling of in Vitro Inhibition of Cytochrome P450 3A4. - Boryeu Mao; Rafael Gozalbes; Frédérique Barbosa; Jacques Migeon; Sandra Merrick; Kelly Kamm; Eric Wong; Chester Costales; Wei Shi; Cheryl Wu; Nicolas Froloff (J. Chem. Inf. Model., 2006)

Development and NMR validation of minimal pharmacophore hypotheses for the generation of fragment libraries enriched in heparanase inhibitors. - Rafael Gozalbes; Silvia Mosulén; Rodrigo J. Carbajo; Antonio Pineda-Lucena (J. Comput. Aided Mol. Des., 2009)

Quantitative structure-activity relationships of chemical bioactivity toward proteins associated with molecular initiating events of organ-specific toxicity. - Domenico Gadaleta; Marina Garcia de Lomana; Eva Serrano-Candelas; Rita Ortega-Vallbona; Rafael Gozalbes; Alessandra Roncaglioni; Emilio Benfenati (J. Cheminformatics, 2024)

Comprehensive benchmarking of computational tools for predicting toxicokinetic and physicochemical properties of chemicals. - Domenico Gadaleta; Eva Serrano-Candelas; Rita Ortega-Vallbona; Erika Colombo; Marina Garcia de Lomana; Giada Biava; Pablo Aparicio-Sánchez; Alessandra Roncaglioni; Rafael Gozalbes; Emilio Benfenati (J. Cheminformatics, 2024)