18 citations · 30 across the 10 of their papers we have counts for
11 papers
Identifying metabolites from protein identifiers with P2M
Christine H. Chang, Bryan J. Killinger, Ryan S. Renslow +1
The identification of metabolites from complex biological samples often involves matching experimental mass spectrometry data to signatures of compounds derived from massive chemic…
AI for Chemical Space Gap Filling and Novel Compound Generation
Monee Y. McGrady, Sean M. Colby, Jamie R Nuñez +2
When considering large sets of molecules, it is helpful to place them in the context of a "chemical space" - a multidimensional space defined by a set of descriptors that can be us…
DEIMoS: an open-source tool for processing high-dimensional mass spectrometry data
Sean M. Colby, Christine H. Chang, Jessica L. Bade +9
We present DEIMoS: Data Extraction for Integrated Multidimensional Spectrometry, a Python application programming interface (API) and command-line tool for high-dimensional mass sp…
A Validated Method for Predicting Small Molecule Ionization Sites using Gibb's Free Energies
Jessica L. Bade, Sean M. Colby, Ryan S. Renslow +1
Accurate molecular identification of metabolites can unlock new areas of the molecular universe and allow greater insight into complex biological and environmental systems than cur…
Collision cross section specificity for small molecule identification workflows
Jamie Nunez, Eva Brayfindley, Sean M. Colby +4
The physical-chemical property of molecular collision cross section (CCS) is increasingly used to assist in small molecule identification; however, questions remain regarding the e…
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 +1
Finding the set of the n items most dissimilar from each other out of a larger population becomes increasingly difficult and computationally expensive as either n or the population…