MOE databases / Molecular descriptors / Database filters / Sorting and coloring / Plots / Clustering / Diverse subset selection / QSAR modeling / Binary QSAR / Substructure searching / Molecular fingerprints / Similarity searching
This workshop describes cheminformatics methods for managing and analyzing datasets of small molecules, as well as generating quantitative structure-activity relationship (QSAR) models. Participants will learn how to import data, prepare MOE databases, calculate molecular descriptors, and analyze trends using sorting, coloring, and plotting tools. Advanced database filtering, data clustering, and diverse subset selection techniques will also be explored. The workshop will include sessions on developing both linear regression and binary QSAR models. Finally, data mining of large compound libraries will be demonstrated using substructure and molecular fingerprint similarity searching.
