New combining rules for rare gas van der waals parameters. - Marvin Waldman; Arnold T. Hagler (J. Comput. Chem., 1993)

Derication of Class II Force Fields. I. Methology and Quantum Force Field for the Alkyl Functional Group and Alkane Molecules. - J. R. Maple; Ming-Jing Hwang; Thomas P. Stockfisch; Uri Dinur; Marvin Waldman; Carl S. Ewig; Arnold T. Hagler (J. Comput. Chem., 1994)

Evaluation of Reagent-Based and Product-Based Strategies in the Design of Combinatorial Library Subsets. - Eric A. Jamois; Moises Hassan; Marvin Waldman (J. Chem. Inf. Comput. Sci., 2000)

Application of structure-based focusing to the estrogen receptor. - Paul D. Kirchhoff; Rob Brown; Scott Kahn; Marvin Waldman; C. M. Venkatachalam (J. Comput. Chem., 2001)

Lions and tigers and bears, oh my! Three barriers to progress in computer-aided molecular design. - Robert D. Clark; Marvin Waldman (J. Comput. Aided Mol. Des., 2012)

Using beta binomials to estimate classification uncertainty for ensemble models. - Robert D. Clark; Wenkel Liang; Adam C. Lee; Michael S. Lawless; Robert Fraczkiewicz; Marvin Waldman (J. Cheminformatics, 2014)

Tales from the war on error: the art and science of curating QSAR data. - Marvin Waldman; Robert Fraczkiewicz; Robert D. Clark (J. Comput. Aided Mol. Des., 2015)

pK50─A Rigorous Indicator of Individual Functional Group Acidity/Basicity in Multiprotic Compounds. - Robert Fraczkiewicz; Marvin Waldman (J. Chem. Inf. Model., 2023)

The AI-driven Drug Design (AIDD) platform: an interactive multi-parameter optimization system integrating molecular evolution with physiologically based pharmacokinetic simulations. - Jeremy Jones; Robert D. Clark; Michael S. Lawless; David W. Miller; Marvin Waldman (J. Comput. Aided Mol. Des., 2024)