A device may receive, by the computer
system, a digital
chemical structure for each of a plurality of ligand-
drug conjugate compounds. A device may calculate by said one or more processors, an aggregation number for each of said plurality of ligand-
drug conjugate compounds. A device may rank, by the computer
system, at least a portion of said plurality of ligand-
drug conjugate compounds based on said aggregation number. A device may identify, by the computer
system, a plurality of low aggregation ligand-drug conjugate compounds based on said
ranking, wherein said plurality of low aggregation ligand-drug conjugate compounds is a portion of said plurality of ligand-drug conjugate compounds having an aggregation number indicative of a predicted
molecular aggregation lower than the predicted
molecular aggregation of a remaining ligand-drug conjugate compounds within said plurality of ligand-drug conjugate compounds.