tag:blogger.com,1999:blog-1136153439451224584.post6954829710628370193..comments2024-03-27T06:45:59.174-07:00Comments on Practical Fragments: From fragment to lead: just remove (high energy) waterDr. Teddy Zhttp://www.blogger.com/profile/07288045760981372367noreply@blogger.comBlogger2125tag:blogger.com,1999:blog-1136153439451224584.post-7288022874874583682014-09-18T04:22:57.249-07:002014-09-18T04:22:57.249-07:00It's worth remembering that hydrophobic associ...It's worth remembering that hydrophobic association is non-local at the molecular level and that interactions between water molecules are cooperative and have a strong geometric dependence.<br /><br />An alternative explanation of the decline in ligand efficiency with molecular size is that it's merely an artifact of the assumption that all measured IC50 and Kd values tend to 1 M in the limit of zero molecular size.Peter Kennyhttps://www.blogger.com/profile/12180360326821860667noreply@blogger.comtag:blogger.com,1999:blog-1136153439451224584.post-73406079147344945522014-09-18T04:15:37.397-07:002014-09-18T04:15:37.397-07:00So, this sits uneasy with me. I have said this be...So, this sits uneasy with me. I have said this before http://www.quantumtessera.com/your-computation-is-only-as-good-as-your-experimental-follow-up/ <br />So, if someone used a completely different software package would they have identified the same waters and made the same conclusions?Dr. Teddy Zhttps://www.blogger.com/profile/07288045760981372367noreply@blogger.com