Structural insights for the design of new PPARgamma partial agonists with high binding affinity and low transactivation activity. - Laura Guasch; Esther Sala; Cristina Valls; Mayte Blay; Miquel Mulero; Lluís Arola; Gerard Pujadas; Santiago Garcia-Vallvé (J. Comput. Aided Mol. Des., 2011)

DecoyFinder: an easy-to-use python GUI application for building target-specific decoy sets. - Adrià Cereto-Massagué; Laura Guasch; Cristina Valls; Miquel Mulero; Gerard Pujadas; Santiago Garcia-Vallvé (Bioinform., 2012)

Enumeration of Ring-Chain Tautomers Based on SMIRKS Rules. - Laura Guasch; Markus Sitzmann; Marc C. Nicklaus (J. Chem. Inf. Model., 2014)

Experimental and Chemoinformatics Study of Tautomerism in a Database of Commercially Available Screening Samples. - Laura Guasch; Waruna Yapamudiyansel; Megan L. Peach; James A. Kelley; Joseph J. Barchi; Marc C. Nicklaus (J. Chem. Inf. Model., 2016)

Exploring Deep Recurrent Models with Reinforcement Learning for Molecule Design. - Daniel Neil; Marwin H. S. Segler; Laura Guasch; Mohamed Ahmed; Dean Plumbley; Matthew Sellwood; Nathan Brown (ICLR (Workshop), 2018)

Tautomer Database: A Comprehensive Resource for Tautomerism Analyses. - Devendra K. Dhaked; Laura Guasch; Marc C. Nicklaus (J. Chem. Inf. Model., 2020)

The Playbooks of Medicinal Chemistry Design Moves. - Mahendra Awale; Jérôme Hert; Laura Guasch; Sereina Riniker; Christian Kramer (J. Chem. Inf. Model., 2021)

From mundane to surprising nonadditivity: drivers and impact on ML models. - Laura Guasch; Niels Maeder; John G. Cumming; Christian Kramer (J. Comput. Aided Mol. Des., 2024)