Molecules selected from the IVS experiments. In the case of duplicates (tautomers), only the best binding affinity value was kept.

Name	CAS no	Target	Max affinity on the panela	Binding affinitya	MM-GBSAa	IVSratio
Main protease
Rutin	207671-50-9	Cell proliferation	−12.10	−9.50	−99.80	0.8
Entrectinib	1108743-60-7	Trk receptor, ROS1 and ALK	−13.00	−9.80	−86.56	0.8
Bromocriptine mesylate	22260-51-1	D2 receptors	−12.80	−9.70	−82.65	0.8
Peficitinib	944118-01-8	JAK	−12.70	−9.80	−81.46	0.8
Dihydroergotamine mesylate	6190-39-2	Adrenergic receptor	−13.00	−9.00	−74.39	0.7
Dolutegravir	1051375-19-9	HIV integrase	−11.30	−9.40	−70.62	0.8
Papain-like protease
Velpatasvir	1377049-84-7	Hepatitis C NS5A	−13.00	−7.50	−109.02	0.6
Dutasteride	164656-23-9	5-Alpha reductase	−12.80	−8.10	−86.40	0.6
Conivaptan	168626-94-6	Vasopressin receptor	−13.90	−8.30	−73.18	0.6
Spike protien
Lomitapide	182431-12-5	MTP	−12.70	−9.30	−98.46	0.7
Dihydroergotamine mesylate	6190-39-2	Adrenergic receptor	−13.00	−9.40	−84.67	0.7
Olaparib	763113-22-0	PARP	−11.80	−9.50	−80.19	0.8

^aExpressed in kcal mol⁻¹.