药效团
虚拟筛选
生物信息学
环氧化物水解酶2
计算生物学
计算机科学
对偶(语法数字)
配体(生物化学)
组合化学
化学
立体化学
生物化学
生物
酶
受体
基因
文学类
艺术
作者
Daniel Moser,Joanna Wiśniewska,Steffen Hahn,Janosch Achenbach,Estel·la Buscató,Franca‐Maria Klingler,Bettina Hofmann,Dieter Steinhilber,Ewgenij Proschak
摘要
Dual-target inhibitors gained increased attention in the past years. A novel in silico approach was employed for the discovery of dual 5-lipoxygenase/soluble epoxide hydrolase inhibitors. The ligand-based approach uses excessive pharmacophore elucidation and pharmacophore alignment in conjunction with shape-based scoring. The virtual screening results were verified in vitro, leading to nine novel inhibitors including a dual-target compound.
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