Table 1.

The top 10 ligands after the virtual screening of 598435 unique compounds (27256 unique chemical entities). The ligands are sorted according to their docking score.

ZINC_id	docking score (kcal/mol)	XP Gscore (kcal/mol)	Glide Gscore (kcal/mol)	Glide energy (kcal/mol)	Glide emodel (kcal/mol)
ZINC000195838435 (Theaflavin digallate)	−15.263	−15.2929	−15.2929	−80.7874	−114.878
ZINC000195838435 (Theaflavin digallate)	−14.9138	−14.9437	−14.9437	−76.8608	−109.745
ZINC000195838435 (Theaflavin digallate)	−14.4314	−14.4613	−14.4613	−72.5158	−111.75
ZINC33861449	−14.4268	−14.5059	−14.5059	−65.6439	−106.16
ZINC000085645325	−14.24	−14.24	−14.24	−83.6571	−106.964
ZINC000085645325	−14.2216	−14.2216	−14.2216	−72.4829	−105.12
ZINC000085645325	−14.2128	−14.2128	−14.2128	−83.4784	−112.139
ZINC67903526	−14.1658	−14.1944	−14.1944	−73.0363	−116.279
ZINC000085645325	−14.1375	−14.1375	−14.1375	−82.697	−111.94
ZINC000085645325	−14.0532	−14.0532	−14.0532	−81.513	−109.506