Molecular scaffold is a fundamental concept in medicinal chemistry. Perhaps nowhere this is more apparent than during early stage discovery, where scaffolds are the primary means by which medicinal ch...Read More
In a recent paper, Metz et al. describe a statistical framework for constructing the kinome polypharmacology network. Using a large kinase panel (i.e., more than 150,000 activity values across 172 kin...Read More
Maximum common subgraph (MCS) is considered as one of the most challenging problems in combinatorial optimization. As a generalization to (sub-) graph isomorphism, MCS has deep roots within cheminfo...Read More
Molecular framework forms the basis for which compounds are organized, indexed, and visualized within Tripod. There are two types of framework currently being generated when compounds are registered...Read More