Novel Natural Structure Corrector of ApoE4 for Checking Alzheimer’s Disease: Benefits from High Throughput Screening and Molecular Dynamics Simulations

Table 1

Physical properties of potential structure correctors identified using virtual screening.

Compound ZINC ID	Structure	log𝑃 value	Mol.wt. (g/mol)	HBD	HBA	tPSA (Å^2)	Heavy atoms
ZINC19735138		−0.41	126.11	2	4	70	9
ZINC00049154		−0.55	169.18	3	4	74	12

Mol.wt.: Molecular weight, HBD: hydrogen bond donor, HBA: hydrogen bond Acceptor, tPSA: topological polar surface area.