Hi I have a crystal structure of the complex( weak ligand ~100uM) and i am interested to use Duck to scan for alternate chemical matter keeping the key H bond interactions constant. Can someone point me to a detailed tutorial I can use? I have installed the tool already and I have AMBER22 installed on the cluster as well.
Thanks
Hi I have a crystal structure of the complex( weak ligand ~100uM) and i am interested to use Duck to scan for alternate chemical matter keeping the key H bond interactions constant. Can someone point me to a detailed tutorial I can use? I have installed the tool already and I have AMBER22 installed on the cluster as well.
Thanks