Talk:Drug design

message: Dear all,
I tried to add the following external link to this page:
* Click2Drug - Directory of computational drug design tools.
I think this link makes sense here:
* it's not an advertising or a link to a commercial web site,
* it is a serious page handled by people from the Swiss institute of Bioinformatics,
* it gives a list of software and web servers dedicated to drug Design from several providers.
However, the link seems to have been removed (automatically?).
Would it be possible to reconsider this link, and eventually let it in this page in the section "external link"?
Thank you for your help,
Vincent  —Preceding unsigned comment added by Vzoete (talk • contribs) 07:47, 7 June 2010 (UTC)
thread_title:  Click2Drug.org 

message: This merge proposal was made in May, but there has been no discussion here. I support the merge. --Bduke 02:29, 23 September 2007 (UTC)
replies: text: Not that sure not every "molecular modification" is of drugs but that article talks only about drugs, it has a very very vague title name! it could apply to the petrolchemical industry aor to biology. I think this article should have a main, further or for tag linking to that and vice versa --Squidonius (talk) 19:28, 8 May 2008 (UTC)
thread_title: Merge of [[molecular modification]] here 

message: This new article was created as one sentence and then proposed for speedy deletion. I removed the deletion tag and added context and more material. Nevertheless, we do not need this article. More details of the computer methods used in drug design should be added here and the article made a redirect. --Bduke 02:38, 23 September 2007 (UTC)
replies: text: Concur It is not my area yet I am 100% certain they need to merge. Interstingly, this is not the only computer-dependant Process X article where you cannot really do Process X without a computer, mathematical biology had in fact a similar merge issue. --Squidonius (talk) 19:21, 8 May 2008 (UTC)
thread_title: Merge of [[Computer-assisted drug design]] here 

message: The description of a structure based selectivity filter was added today and later removed by Jytdog, indicating that it is self promotion. The work is relevant to structure-based drug design. I don't understand why that is self promotion.  — Preceding unsigned comment added by Haydee Belinky (talk • contribs) 23:54, 21 October 2014 (UTC)
replies: text: every one of your edits promotes Ariel Fernandez.  See WP:EXPERT Jytdog (talk) 00:47, 22 October 2014 (UTC)
replies: text:  Please clarify, what is your relationship to Ariel Fernandez or his lab?  Thanks. Jytdog (talk) 00:49, 22 October 2014 (UTC)

text: OK, you absolutely have a conflict of interest with regard to Ariel Fernandez.  I will continue this on your Talk page. Jytdog (talk) 01:35, 22 October 2014 (UTC)

text: it is clear you have a conflict of interest. In addition, there is an WP:UNDUE issue. The "dehydron" concept does not appear to have been widely discussed or used outside Fernandez's research group (see for example Dehydron PubMed search).  In addition, the dehydron concept is part of a larger phenomena that has been recognized before dehydron concept was ever formulated. Namely poorly solvated hydrogen bonding groups within binding cavities that are not necessarily restricted to backbone hydrogen bonds nor to evolutionary unconserved regions of proteins. (see for example ). If this concept is included, it must be put in wider context. Boghog (talk) 06:24, 22 October 2014 (UTC)
thread_title: Content removal by Jytdog on October 21, 2014

message: The present article on drug design is not up to date, many of the references are of no help... But it looks some people do not want any change, I looked at the history and definitively, this is strange... So continue this way and nobody will even read it anymore... If this is the goal fine  — Preceding unsigned comment added by Drugdesign94300 (talk • contribs) 21:13, 12 May 2015 (UTC)
thread_title:  This article needs serious addition 

message: hi boghog in my view the specific equation presented inDrug_design#Scoring_functions is probably UNDUE for one approach and is not what we want in WP per WP:TECHNICAL.... thoughts on that? Jytdog (talk) 11:35, 21 June 2015 (UTC)
replies: text: Hi Jytdog.  Perhaps some of the details could be moved to Scoring functions for docking.  However it should be noted that he first two equations (ΔGbind and Kd) are basic thermodynamic expressions that are not only used within the field of compute-aided drug design but also out side it.  The third is a decomposition of ΔGbind and is also fairly generic.   This was the first scoring function published and variants of it are still widely used by others.  What is needed is mention of some of the other methods (e.g., empirical- and knowledge-based) for balance. I will work on this. Boghog (talk) 11:52, 21 June 2015 (UTC)
replies: text: that makes sense - I hear you on the generality of the formula. Jytdog (talk) 12:44, 21 June 2015 (UTC)
replies: text:  After further checking, it turns out that the "master" formula that was presented was not Böhm's.  I have added Böhm's formula and will try to track down the source of this "master" formula. Once I get this all sorted out, I will probably move much of the detail to Scoring functions for docking.  Boghog (talk) 13:57, 22 June 2015 (UTC)

text:  I have tracked down the source (or at least one source) of the master equation to  and have updated the article accordingly. More later. Boghog (talk) 15:09, 22 June 2015 (UTC)
thread_title:  scoring section 

message: — Assignment last updated by Bei203 (talk) 03:46, 16 November 2023 (UTC)
thread_title: Wiki Education assignment: Adv Molecular Bio Bass-FSU-Fa23