2 papers
q-bio.BM2021
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
Functional groups and moieties are chemical descriptors of biomolecules that can be used to interpret their properties and functions, leading to the understanding of chemical or bi…
q-bio.BM2020
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…