Table 2. OpenFF-1.2 force field parameters identified to be overrepresented in high TFD molecules.

These parameters show statistically significant differences (p < 0.05) in representation ratios of the high TFD molecules compared to ratios of the full molecule set. Refinement of these parameters may address conformational differences in MM-optimized molecular geometries compared to QM-optimized geometries.

Angles	Bonds	Improper dihedrals	Van der Waals	Proper dihedrals
a1	b1	i3	n2	t1
a2	b2		n3	t2
a7	b3		n16	t3
a8	b7		n20	t4
a9	b9			t17
a17	b10			t18
a18	b83			t20
a19				t22
				t23
				t51
				t52
				t59
				t61
				t62
				t68