tag:blogger.com,1999:blog-1136153439451224584.post1076460546052804739..comments2024-03-27T06:45:59.174-07:00Comments on Practical Fragments: What's the Fire behind the Smoke?Dr. Teddy Zhttp://www.blogger.com/profile/07288045760981372367noreply@blogger.comBlogger4125tag:blogger.com,1999:blog-1136153439451224584.post-70557171681180211412013-04-23T03:35:17.530-07:002013-04-23T03:35:17.530-07:00In my opinion In3D property is important but, soft...In my opinion In3D property is important but, soft scaffold property (able to direct derivatisation might be even more important. +D compounds are rarely insoluble.<br /><br /><br />http://www.linkedin.com/profile/view?id=26105306&goback=.myg.gan_3992364&trk=tab_pronoreply@blogger.comtag:blogger.com,1999:blog-1136153439451224584.post-15297754678917908322013-04-22T05:47:35.743-07:002013-04-22T05:47:35.743-07:00I think of cLogP as:
"Aqueous solubility is h...I think of cLogP as:<br />"Aqueous solubility is high enough to actually do the assays, check. cLogP is high enough that it must actually also be soluble in fat, check."<br />Because that's what we really want, right? We want a molecule that is both quite soluble in water and membrane. We just don't have any models that predict solubility well.Morten Grøftehaugehttps://www.blogger.com/profile/05252471246488393284noreply@blogger.comtag:blogger.com,1999:blog-1136153439451224584.post-62099643523573406612013-04-18T06:50:03.951-07:002013-04-18T06:50:03.951-07:00Hi Pete, what a PMI plot shows is just whether a f...Hi Pete, what a PMI plot shows is just whether a fragment can access regions that are away from the flat left side of the plot. We are not really looking at a final shape space. 3D-ness may be not "technically" exact but (intuitively)acceptable when talking about ratios of depth/width/height for the molecular boundary box.Angelohttps://www.blogger.com/profile/04613205860034622193noreply@blogger.comtag:blogger.com,1999:blog-1136153439451224584.post-18691218270937335782013-04-18T05:58:40.328-07:002013-04-18T05:58:40.328-07:00I think that van der Waals would have been most am...I think that van der Waals would have been most amused to see the lather that drug discovery scientists have worked themselves into over '3D-ness'. All real molecules have volume and you can't have volume with only 2 dimensions. Perhaps people need to start talking about molecular shape? Peter Kennyhttps://www.blogger.com/profile/12180360326821860667noreply@blogger.com