biocheming / watvina Goto Github PK
View Code? Open in Web Editor NEWimplicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking
License: Other
implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking
License: Other
我注意到您提到配体和受体必须保留极性氢和非极性氢,我发现部分Vina的教程也是这样写的。但是我发现有时候仅保留极性氢也能跑出结果,AutoDock Tools在ligand保存为pdbqt的时候默认也是去掉非极性氢。请问是否加极性氢的判断标准或者加上非极性氢目的是什么呢?
Hi biocheming,
Thank you for developing watvina!
Just wondering, is it possible to set a "negatively charged group" pharmacophore type?
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