Chemical Descriptors & Standardizers for Machine Learning Models - Cheminfo Stories APAC 2020
Artificial Intelligence and Deep Learning in drug discovery projects, configuration options - utilize ChemAxon's Structure Representation Toolkit; the Standardizer and Structure Checker tools through case studies in drug discovery. The presentation explores the effects of chemical descriptor configuration and structure standardization on machine learning models. Bilal Nizami discusses the effects of chemical data curation and structure standardization techniques on available data and models that are generated thereof, outlining the types and configurations of chemical descriptors available to machine learning models. We look at how the combination of descriptors will affect the accuracy, applicability or generality of such models.