Future Journal of Pharmaceutical Sciences

Table 10 Bioactivity index and medicinal chemistry accessibility of designed inhibitors

From: QSAR, simulation techniques, and ADMET/pharmacokinetics assessment of a set of compounds that target MAO-B as anti-Alzheimer agent

Compounds	GPCR	1CM	KI	NRL	PI	EI	SA	GV	VV	EV	MV	PA
13	0.59	− 0.55	− 0.64	− 0.72	− 0.55	− 0.30	3.56	0	0	0	0	0
31	0.70	− 0.84	− 0.62	− 1.07	− 0.76	− 0.38	3.25	0	0	0	0	0
33	0.74	− 0.94	− 0.61	− 0.92	− 0.64	− 0.26	3.62	0	0	0	0	0
Eldepryl	− 0.56	− 0.11	− 0.24	− 0.48	− 0.50	− 0.31	5.12	1	0	1	0	1

GPCR G protein-coupled receptor, ICM ion channel modulator, KI kinase inhibitor, NRL nuclear receptor ligand, PI protease Inhibitor, EI enzyme inhibitor, SA synthetic accessibility, GV Ghose violation, VV Veber violation, EV Egan violation, PA pain alert, MV Muegge violation

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