5 papers
Exploring the impacts of conformer selection methods on ion mobility collision cross section predictions
Felicity F. Nielson, Sean M. Colby, Dennis G. Thomas +2
The prediction of structure dependent molecular properties, such as collision cross sections as measured using ion mobility spectrometry, are crucially dependent on the selection o…
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…