Grid-Enabled High Throughput Virtual Screening. - Nicolas Jacq; Vincent Breton; Hsin-Yen Chen; Li-Yung Ho; Martin Hofmann 009; Hurng-Chun Lee; Yannick Legré; Simon C. Lin; Astrid Maaß; Emmanuel Medernach; Ivan Merelli; Luciano Milanesi; et al. (GCCB, 2006)

Large Scale In Silico Screening on Grid Infrastructures - Nicolas Jacq; Vincent Breton; Hsin-Yen Chen; Li-Yung Ho; Martin Hofmann 009; Hurng-Chun Lee; Yannick Legré; Simon C. Lin; Astrid Maaß; Emmanuel Medernach; Ivan Merelli; Luciano Milanesi; et al. (CoRR, 2006)

A computational workflow for the design of irreversible inhibitors of protein kinases. - Alberto Del Rio 001; Miriam Sgobba; Marco Daniele Parenti; Gianluca Degliesposti; Rosetta Forestiero; Claudia Percivalle; Pier Franco Conte; Mauro Freccero; Giulio Rastelli (J. Comput. Aided Mol. Des., 2010)

Fast and accurate predictions of binding free energies using MM-PBSA and MM-GBSA. - Giulio Rastelli; Alberto Del Rio 001; Gianluca Degliesposti; Miriam Sgobba (J. Comput. Chem., 2010)

Exploring the Binding Site of C-Terminal Hsp90 Inhibitors. - Miriam Sgobba; Rosetta Forestiero; Gianluca Degliesposti; Giulio Rastelli (J. Chem. Inf. Model., 2010)

Enrichment Factor Analyses on G-Protein Coupled Receptors with Known Crystal Structure. - Andrew Anighoro; Giulio Rastelli (J. Chem. Inf. Model., 2013)

Computational Polypharmacology Analysis of the Heat Shock Protein 90 Interactome. - Andrew Anighoro; Dagmar Stumpfe; Kathrin Heikamp; Kristin Beebe; Leonard M. Neckers; Jürgen Bajorath; Giulio Rastelli (J. Chem. Inf. Model., 2015)

Exploration and Comparison of the Geometrical and Physicochemical Properties of an αC Allosteric Pocket in the Structural Kinome. - Noé Sturm; Annachiara Tinivella; Giulio Rastelli (J. Chem. Inf. Model., 2018)

Identification of Target Associations for Polypharmacology from Analysis of Crystallographic Ligands of the Protein Data Bank. - Luca Pinzi; Giulio Rastelli (J. Chem. Inf. Model., 2020)

Prediction of activity and selectivity profiles of human Carbonic Anhydrase inhibitors using machine learning classification models. - Annachiara Tinivella; Luca Pinzi; Giulio Rastelli (J. Cheminformatics, 2021)

LigAdvisor: a versatile and user-friendly web-platform for drug design. - Luca Pinzi; Annachiara Tinivella; Luca Gagliardelli; Domenico Beneventano; Giulio Rastelli (Nucleic Acids Res., 2021)

Development of machine learning classifiers to predict compound activity on prostate cancer cell lines. - Davide Bonanni; Luca Pinzi; Giulio Rastelli (J. Cheminformatics, 2022)