An in silico screening study and design of potent cognition agents

作者：Tavakoli Hossein; Ghasemi Jahan B

来源：Journal of Computational Science, 2015, 11: 112-120.

DOI：10.1016/j.jocs.2015.09.007

• Quantitative structure-activity relationship (QSAR)
• Enhanced replacement method
• In silico screening
• Absorption, distribution, metabolism, excretion and toxicity (ADMET) studies
• Design of histamine H-3 antagonists

The binding affinities of human histamine H-3 antagonists were predicted using an enhancement replacement method - partial least squares (ERM-PLS) model and the results were compared with those of genetic algorithm (GA)-PLS and stepwise linear regression (SW)-PLS models. Based on this accurate, robust and reliable ERM-PLS model, an in silica screening study was performed, which resulted in some new and potent cognition agents, some of which show equal or even better affinity and ADMET properties than the previous structures. The effects of structural moieties on the activity of the compounds were discussed.

• 出版日期2015-11