MS-WHIM, new 3D theoretical descriptors derived from molecular surface properties: A comparative 3D QSAR study in a series of steroids. - Gianpaolo Bravi; Emanuela Gancia; Paolo Mascagni; Monica Pegna; Roberto Todeschini; Andrea Zaliani (J. Comput. Aided Mol. Des., 1997)

SONHICA (Simple optimized non-HIerarchical Cluster Analysis): A new tool for analysis of molecular conformations. - Gianpaolo Bravi; Emanuela Gancia; Andrea Zaliani; Monica Pegna (J. Comput. Chem., 1997)

MS-WHIM Scores for Amino Acids: A New 3D-Description for Peptide QSAR and QSPR Studies. - Andrea Zaliani; Emanuela Gancia (J. Chem. Inf. Comput. Sci., 1999)

Global 3D-QSAR methods: MS-WHIM and autocorrelation. - Emanuela Gancia; Gianpaolo Bravi; Paolo Mascagni; Andrea Zaliani (J. Comput. Aided Mol. Des., 2000)

Identifying the binding mode of a molecular scaffold. - Doron Chema; Doron Eren; Avner Yayon; Amiram Goldblum; Andrea Zaliani (J. Comput. Aided Mol. Des., 2004)

ErG: 2D Pharmacophore Descriptions for Scaffold Hopping. - Nikolaus Stiefl; Ian A. Watson; Knut Baumann; Andrea Zaliani (J. Chem. Inf. Model., 2006)

A Knowledge-Based Weighting Approach to Ligand-Based Virtual Screening. - Nikolaus Stiefl; Andrea Zaliani (J. Chem. Inf. Model., 2006)

FTree query construction for virtual screening: a statistical analysis. - Christof Gerlach; Howard Broughton; Andrea Zaliani (J. Comput. Aided Mol. Des., 2008)

Second-generation de novo design: a view from a medicinal chemist perspective. - Andrea Zaliani; Krisztina Boda; Thomas Seidel; Achim Herwig; Christof H. Schwab; Johann Gasteiger; Holger Claussen 002; Christian Lemmen; Jörg Degen; Juri Pärn; Matthias Rarey (J. Comput. Aided Mol. Des., 2009)

Maximum-score diversity selection for early drug discovery. - Thorsten Meinl; Claude Ostermann; Olaf Nimz; Andrea Zaliani; Michael R. Berthold (J. Cheminformatics, 2010)

Minimal information for chemosensitivity assays (MICHA): a next-generation pipeline to enable the FAIRification of drug screening experiments. - ZiaurRehman Tanoli; Jehad Aldahdooh; Farhan Alam; Yinyin Wang; Umair Seemab; Maddalena Fratelli; Petr Pavlis; Marián Hajdúch; Florence Bietrix; Philip Gribbon; Andrea Zaliani; Matthew D. Hall; et al. (Briefings Bioinform., 2022)

SASC: A simple approach to synthetic cohorts for generating longitudinal observational patient cohorts from COVID-19 clinical data. - Takoua Khorchani; Yojana Gadiya; Gesa Witt; Delia Lanzillotta; Carsten Claussen; Andrea Zaliani (Patterns, 2022)

A hybrid approach unveils drug repurposing candidates targeting an Alzheimer pathophysiology mechanism. - Vanessa Lage-Rupprecht; Bruce Schultz; Justus Dick; Marcin Namysl; Andrea Zaliani; Stephan Gebel; Ole Pless; Jeanette Reinshagen; Bernhard Ellinger; Christian Ebeling; Alexander M. Esser; Marc Jacobs 001; et al. (Patterns, 2022)

PEMT: a patent enrichment tool for drug discovery. - Yojana Gadiya; Andrea Zaliani; Philip Gribbon; Martin Hofmann-Apitius (Bioinform., 2023)

Curating, Collecting, and Cataloguing Global COVID-19 Datasets for the Aim of Predicting Personalized Risk. - Sepehr Golriz Khatami; Astghik Sargsyan; Maria Francesca Russo; Daniel Domingo-Fernández; Andrea Zaliani; Abish Kaladharan; Priya Sethumadhavan; Sarah Mubeen; Yojana Gadiya; Reagon Karki; Stephan Gebel; Ram Kumar Ruppa Surulinathan; et al. (Data, 2024)

Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease. - Simone Albani; Elisa Costanzi; Gia Linh Hoang; Maria Kuzikov; Marcus Frings; Narjes Ansari; Nicola Demitri; Toan T. Nguyen; Valerio Rizzi; Jörg B. Schulz; Carsten Bolm; Andrea Zaliani; et al. (J. Chem. Inf. Model., 2024)

Predicting Antimicrobial Class Specificity of Small Molecules Using Machine Learning. - Yojana Gadiya; Olga Genilloud; Ursula Bilitewski; Mark Brönstrup; Leonie von Berlin; Marie Attwood; Philip Gribbon; Andrea Zaliani (J. Chem. Inf. Model., 2025)