Abstract：
:Studies of the the three-dimensional quantitative structure-activity relationships for ninety-five c-kit tyrosine kinase inhibitors were performed. Based on a co-crystallized compound (1 T46), known inhibitors were aligned with c-kit by induced-fit docking, and multiple training/test set splitting was performed to validate the selected pharmacophore model. The best pharmacophore model consisted of five features: one hydrogen-bond donor and four aromatic rings. Reliable statistics were obtained (R(2) = 0.95, R(pred) (2) = 0.75), and the model was validated by using it to select c-kit inhibitors from a database; 82.1% of the hits it retrieved were active. Accordingly, our model can be reliably used to identify new c-kit inhibitors, and can provide useful information when designing new inhibitors.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Almerico AM,Tutone M,Lauria Adoi
10.1007/s00894-011-1304-0subject
Has Abstractpub_date
2012-07-01 00:00:00pages
2885-95issue
7eissn
1610-2940issn
0948-5023journal_volume
18pub_type
杂志文章abstract：:This work focuses on the role of the dynamic hydrogen bonds (HB) formed in an aqueous solution of aspirin using molecular dynamics simulation. The statistics reveal the existence of internal HB that inhibit the rotational movements of the acetyl and the carboxylic acid groups, forcing the molecule to adopt a closed co...
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