The number of hydrogen bonds formed by the hits with protein during simulation.

The number of hydrogen bonds formed by the hits with protein during simulation.

<p>a = Co-crystal ligand, b = J032-0080, c = SC13-0774, d = V030-0915, e = V006-5608.</p>

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Bibliographic Details
Main Author:	Zhizhong Wang (838758) (author)
Other Authors:	Zhiyong Li (47765) (author), Ailong Lin (20917898) (author), Qing Zhang (1802) (author), Yingchun Chen (502343) (author), Bizhou Bie (20917901) (author), Juanjuan Feng (169164) (author)
Published:	2025
Subjects:	Biophysics Biochemistry Cell Biology Pharmacology Ecology Immunology Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified Information Systems not elsewhere classified − 5 kcal significant energy contribution large static number key therapeutic target employing molecular modeling conformational changes caused possible binding mechanisms optimal binding modes high binding affinity high binding affinities glide g score based pharmacophore hypothesis predicted binding pocket hits could serve div >< p 5608 </ b chosen compounds possess potential bace1 protein amyloid cerebrovascular disease screened hits docked glide gscore chosen based bace1 pocket docked molecules docked ligands lead compounds four compounds compounds demonstrated seven hits selected hits select hits virtual screening toxicity risks stability analysis small molecules primarily driven ligand interactions intricately linked hydrogen bonds extremely stable examined using docking results cutoff value current work critical role cns library chemical interactions biophysical investigations biological activity bioactivity scores bace1 protein
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