Modeling of peptides containing D-amino acids: implications on cyclization. - Austin B. Yongye; Yangmei Li; Marc A. Giulianotti; Yongping Yu; Richard A. Houghten; Karina Martínez-Mayorga (J. Comput. Aided Mol. Des., 2009)

Characterization of Activity Landscapes Using 2D and 3D Similarity Methods: Consensus Activity Cliffs. - José L. Medina-Franco; Karina Martínez-Mayorga; Andreas Bender 002; Ray M. Marín; Marc A. Giulianotti; Clemencia Pinilla; Richard A. Houghten (J. Chem. Inf. Model., 2009)

Dynamic clustering threshold reduces conformer ensemble size while maintaining a biologically relevant ensemble. - Austin B. Yongye; Andreas Bender 002; Karina Martínez-Mayorga (J. Comput. Aided Mol. Des., 2010)

Conformational landscape of platinum(II)-tetraamine complexes: DFT and NBO studies. - Austin B. Yongye; Marc A. Giulianotti; Adel Nefzi; Richard A. Houghten; Karina Martínez-Mayorga (J. Comput. Aided Mol. Des., 2010)

Multitarget Structure-Activity Relationships Characterized by Activity-Difference Maps and Consensus Similarity Measure. - José L. Medina-Franco; Austin B. Yongye; Jaime Pérez-Villanueva; Richard A. Houghten; Karina Martínez-Mayorga (J. Chem. Inf. Model., 2011)

Consensus Models of Activity Landscapes with Multiple Chemical, Conformer, and Property Representations. - Austin B. Yongye; Kendall G. Byler; Radleigh Santos; Karina Martínez-Mayorga; Gerald M. Maggiora; José L. Medina-Franco (J. Chem. Inf. Model., 2011)

Activity-difference maps and consensus similarity measure characterize structure-activity relationships. - José L. Medina-Franco; Austin B. Yongye; Jaime Pérez-Villanueva; Richard A. Houghten; Karina Martínez-Mayorga (J. Cheminformatics, 2012)

Recognizing Pitfalls in Virtual Screening: A Critical Review. - Thomas Scior; Andreas Bender 002; Gary Tresadern; José L. Medina-Franco; Karina Martínez-Mayorga; Thierry Langer; Karina Cuanalo-Contreras; Dimitris K. Agrafiotis (J. Chem. Inf. Model., 2012)

Allosteric modulation model of the mu opioid receptor by herkinorin, a potent not alkaloidal agonist. - Andrés F. Marmolejo-Valencia; Karina Martínez-Mayorga (J. Comput. Aided Mol. Des., 2017)

Database fingerprint (DFP): an approach to represent molecular databases. - Eli Fernández-de Gortari; César R. García-Jacas; Karina Martínez-Mayorga; José L. Medina-Franco (J. Cheminformatics, 2017)

QuBiLS-MAS, open source multi-platform software for atom- and bond-based topological (2D) and chiral (2.5D) algebraic molecular descriptors computations. - José R. Valdés-Martiní; Yovani Marrero-Ponce; César R. García-Jacas; Karina Martínez-Mayorga; Stephen J. Barigye; Yasser Silveira Vaz d'Almeida; Hai Pham-The; Facundo Pérez-Giménez; Carlos A. Morell (J. Cheminformatics, 2017)

Rationality over fashion and hype in drug design. - José L. Medina-Franco; Karina Martínez-Mayorga; Eli Fernández-de Gortari; Johannes Kirchmair; Jürgen Bajorath (F1000Research, 2021)

Encoding mu-opioid receptor biased agonism with interaction fingerprints. - R. Bruno Hernández-Alvarado; Abraham Madariaga-Mazón; Fernando Cosme-Vela; Andrés F. Marmolejo-Valencia; Adel Nefzi; Karina Martínez-Mayorga (J. Comput. Aided Mol. Des., 2021)

Epilogue to the Gerald Maggiora Festschrift: a tribute to an exemplary mentor, colleague, collaborator, and innovator. - Veerabahu Shanmugasundaram; Jürgen Bajorath; Ralph E. Christoffersen; James D. Petke; W. Jeffrey Howe; Mark A. Johnson; Dimitris K. Agrafiotis; Pil Lee; Leslie A. Kuhn; Jay T. Goodwin; M. Katharine Holloway; Thompson N. Doman; et al. (J. Comput. Aided Mol. Des., 2022)

School of cheminformatics in Latin America. - Karla Gonzalez-Ponce; Carolina Horta Andrade; Fiona M. I. Hunter; Johannes Kirchmair; Karina Martínez-Mayorga; José L. Medina-Franco; Matthias Rarey; Alexander Tropsha; Alexandre Varnek; Barbara Zdrazil (J. Cheminformatics, 2023)

A look back at a pilot of the citation typing ontology. - Rajarshi Guha; Barbara Zdrazil; Nina Jeliazkova; Karina Martínez-Mayorga (J. Cheminformatics, 2023)

Improving reproducibility and reusability in the Journal of Cheminformatics. - Charles Tapley Hoyt; Barbara Zdrazil; Rajarshi Guha; Nina Jeliazkova; Karina Martínez-Mayorga; Eva Nittinger (J. Cheminformatics, 2023)

To Bind or Not to Bind? A Comprehensive Characterization of TIR1 and Auxins Using Consensus In Silico Approaches. - Fernando D. Prieto-Martínez; Jennifer Mendoza-Cañas; Karina Martínez-Mayorga (Comput., 2024)

Are new ideas harder to find? A note on incremental research and Journal of Cheminformatics' Scientific Contribution Statement. - Barbara Zdrazil; Rajarshi Guha; Karina Martínez-Mayorga; Nina Jeliazkova (J. Cheminformatics, 2024)

Milestones in cheminformatics. - Karina Martínez-Mayorga; José L. Medina-Franco (J. Cheminformatics, 2025)