PIXiE: an algorithm for automated ion mobility arrival time extraction and collision cross section calculation using global data association. - Jian Ma; Cameron P. Casey; Xueyun Zheng; Yehia M. Ibrahim; Christopher S. Wilkins; Ryan S. Renslow; Dennis G. Thomas; Samuel H. Payne; Matthew E. Monroe; Richard D. Smith; Justin G. Teeguarden; Erin S. Baker; et al. (Bioinform., 2017)

Optimizing colormaps with consideration for color vision deficiency to enable accurate interpretation of scientific data. - Jamie R. Nuñez; Christopher R. Anderton; Ryan S. Renslow (CoRR, 2017)

An automated framework for NMR chemical shift calculations of small organic molecules. - Yasemin Yesiltepe; Jamie R. Nuñez; Sean M. Colby; Dennis G. Thomas; Mark I. Borkum; Patrick Reardon; Nancy M. Washton; Thomas O. Metz; Justin G. Teeguarden; Niranjan Govind; Ryan S. Renslow (J. Cheminformatics, 2018)

Evaluation of In Silico Multifeature Libraries for Providing Evidence for the Presence of Small Molecules in Synthetic Blinded Samples. - Jamie R. Nuñez; Sean M. Colby; Dennis G. Thomas; Malak M. Tfaily; Nikola Tolic; Elin M. Ulrich; Jon R. Sobus; Thomas O. Metz; Justin G. Teeguarden; Ryan S. Renslow (J. Chem. Inf. Model., 2019)

Application and Assessment of Deep Learning for the Generation of Potential NMDA Receptor Antagonists. - Katherine J. Schultz; Sean M. Colby; Yasemin Yesiltepe; Jamie R. Nuñez; Monee Y. McGrady; Ryan S. Renslow (CoRR, 2020)

Chespa: Streamlining Expansive Chemical Space Evaluation of Molecular Sets. - Jamie R. Nuñez; Monee Y. McGrady; Yasemin Yesiltepe; Ryan S. Renslow; Thomas O. Metz (J. Chem. Inf. Model., 2020)

Similarity Downselection: A Python implementation of a heuristic search algorithm for finding the set of the n most dissimilar items with an application in conformer sampling. - Felicity F. Nielson; Sean M. Colby; Ryan S. Renslow; Thomas O. Metz (CoRR, 2021)

SPECTRe: Substructure Processing, Enumeration, and Comparison Tool Resource: An efficient tool to encode all substructures of molecules represented in SMILES. - Yasemin Yesiltepe; Ryan S. Renslow; Thomas O. Metz (CoRR, 2021)

Mass Spectrometry Adduct Calculator. - Madison R. Blumer; Christine H. Chang; Evangelina Brayfindley; Jamie R. Nuñez; Sean M. Colby; Ryan S. Renslow; Thomas O. Metz (J. Chem. Inf. Model., 2021)

Correction to "Chespa: Streamlining Expansive Chemical Space Evaluation of Molecular Sets". - Jamie R. Nuñez; Monee Y. McGrady; Yasemin Yesiltepe; Ryan S. Renslow; Thomas O. Metz (J. Chem. Inf. Model., 2021)

Ligand- and Structure-Based Analysis of Deep Learning-Generated Potential α2a Adrenoceptor Agonists. - Katherine J. Schultz; Sean M. Colby; Vivian S. Lin; Aaron T. Wright; Ryan S. Renslow (J. Chem. Inf. Model., 2021)

An initial investigation of accuracy required for the identification of small molecules in complex samples using quantum chemical calculated NMR chemical shifts. - Yasemin Yesiltepe; Niranjan Govind; Thomas O. Metz; Ryan S. Renslow (J. Cheminformatics, 2022)

NP-MRD: the Natural Products Magnetic Resonance Database. - David S. Wishart; Zinat Sayeeda; Zachary Budinski; Anchi Guo; Brian L. Lee; Mark V. Berjanskii; Manoj Rout; Harrison Peters; Raynard Dizon; Robert Mah; Claudia Torres-Calzada; Mickel Hiebert-Giesbrecht; et al. (Nucleic Acids Res., 2022)