18 citations · 30 across the 10 of their papers we have counts for
7 papers · 1 filter
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…
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…
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…
Application and Assessment of Deep Learning for the Generation of Potential NMDA Receptor Antagonists
Katherine J. Schultz, Sean M. Colby, Yasemin Yesiltepe +3
Uncompetitive antagonists of the N-methyl D-aspartate receptor (NMDAR) have demonstrated therapeutic benefit in the treatment of neurological diseases such as Parkinson's and Alzhe…
Deep learning to generate in silico chemical property libraries and candidate molecules for small molecule identification in complex samples
Sean M. Colby, Jamie R. Nuñez, Nathan O. Hodas +2
Comprehensive and unambiguous identification of small molecules in complex samples will revolutionize our understanding of the role of metabolites in biological systems. Existing a…
Advancing Standards-Free Methods for the Identification of Small Molecules in Complex Samples
Jamie R. Nuñez, Sean M. Colby, Dennis G. Thomas +7
The current gold standard for unambiguous identification in metabolomics analysis is based on comparing two or more orthogonal properties from the analysis of authentic, pure refer…
ISiCLE: A molecular collision cross section calculation pipeline for establishing large in silico reference libraries for compound identification
Sean M. Colby, Dennis G. Thomas, Jamie R. Nunez +8
Comprehensive and confident identifications of metabolites and other chemicals in complex samples will revolutionize our understanding of the role these chemically diverse molecule…