Molecules with multiple binding modes were 6TZ(1/2), GVG(1/2), and KUF which had 3, 5, and 6 crystallographic binding modes, respectively. Some molecules had uncertain tautomers, which we reflect in our notation. Specifically, 6TZ(1/2) denote two possible tautomers of 6TZ, and similarly for or GVG(1/2). We consider these separately as we were uncertain which tautomers would actually be dominant in binding to this target, and thus which we should simulate both.