Table 3.

Counts of molecular dimers classified by monomer charge.

	Ligand neutral (250)	Ligand cation (23)	Ligand anion (33)	Ligand all (306)
Protein neutral (19)	4728*	436*	627	5791*
Protein cation (5)	1250	115	165	1530
Protein anion (7)	1750	161	231	2142
Protein all (31)	7728*	712*	1023	9463*

The count of monomers of each type (protein/ligand) and charge state is shown in parentheses. In general, the molecular dimer count is the product of the protein and ligand monomer count because in most cases, all pairwise combinations of monomers were used to generate molecular dimers. The exceptions (noted with *) are due to the fact that the N-methylacetamide monomer in the protein set (defined with HBD, HBA, LA, and LB interaction sites but no general interaction site) was not paired with any of 23 ligand monomers (22 neutral and one cationic) that contained only a general interaction site (e. g., hydrocarbons).