Drug-like Density: A Method of Quantifying the "Bindability" of a Protein Target Based on a Very Large Set of Pockets and Drug-like Ligands from the Protein Data Bank. - Robert P. Sheridan; Vladimir N. Maiorov; M. Katharine Holloway; Wendy D. Cornell; Ying-Duo Gao (J. Chem. Inf. Model., 2010)

The evolution of drug design at Merck Research Laboratories. - Frank K. Brown; Edward C. Sherer; Scott A. Johnson; M. Katharine Holloway; Bradley Sherborne (J. Comput. Aided Mol. Des., 2017)

Chemistry, information and Frank: a tribute to Frank Brown. - Dimitris K. Agrafiotis; M. Katharine Holloway; Scott A. Johnson; Charles H. Reynolds; Terry R. Stouch; Alexander Tropsha; Chris L. Waller (J. Comput. Aided Mol. Des., 2018)

Computational Chemistry: A Rising Tide of Women. - M. Katharine Holloway; Georgia B. McGaughey (J. Chem. Inf. Model., 2018)

Prediction of the Favorable Hydration Sites in a Protein Binding Pocket and Its Application to Scoring Function Formulation. - Yan Li 051; Yingduo Gao; M. Katharine Holloway; Renxiao Wang (J. Chem. Inf. Model., 2020)

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)