Journal of Computer Chemistry, Japan
Online ISSN : 1347-3824
Print ISSN : 1347-1767
ISSN-L : 1347-1767
速報
StarDrop/Nova機能によるhA2AARアンタゴニスト構造展開
田島 澄恵井上 靖雄
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2014 年 13 巻 6 号 p. 303-304

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抄録

hA2AAR antagonists are developed as drugs for the treatment of neurodegenerative disorders. First, we generated the developed structures from a 1,2,4-triazole derivative by using transformation rules of StarDrop/Nova and BIOSTER. In one case, we got 73,452 compounds of the first and second generations by using all transformation rules. There were 4,069 compounds with more suitable ADME than the first compound. In another case, we generated structures of the first, second and third generations, selecting ADME score's top 300 compounds each generation. As a result, we got the compounds having the higher score of ADME with higher probability when we used all transformation rules. Next, we evaluated 325 compounds with suitable ADME by using Torch3D. Torch3D can compare the 3D compound with 2D compounds based on electrostatic/hydrophobic/aromatic/steric characters. Finally, we got the best compound with not only the higher score of ADME than the first one but also suitable 3D molecular characters for docking to hA2AAR.

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© 2014 日本コンピュータ化学会
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