|
|
| (4 intermediate revisions by one other user not shown) |
| Line 2: |
Line 2: |
| |- | | |- |
| |style="background-color: #EEE"|[[Image:owwnotebook_icon.png|128px]]<span style="font-size:22px;"> Project name</span> | | |style="background-color: #EEE"|[[Image:owwnotebook_icon.png|128px]]<span style="font-size:22px;"> Project name</span> |
| |style="background-color: #F2F2F2" align="center"|<html><img src="/images/9/94/Report.png" border="0" /></html> [[{{#sub:{{FULLPAGENAME}}|0|-11}}|Main project page]]<br />{{#if:{{#lnpreventry:{{FULLPAGENAME}}}}|<html><img src="/images/c/c3/Resultset_previous.png" border="0" /></html>[[{{#lnpreventry:{{FULLPAGENAME}}}}{{!}}Previous entry]]<html> </html>}}{{#if:{{#lnnextentry:{{FULLPAGENAME}}}}|[[{{#lnnextentry:{{FULLPAGENAME}}}}{{!}}Next entry]]<html><img src="/images/5/5c/Resultset_next.png" border="0" /></html>}} | | |style="background-color: #F2F2F2" align="center"|[[File:Report.png|frameless|link={{#sub:{{FULLPAGENAME}}|0|-11}}]][[{{#sub:{{FULLPAGENAME}}|0|-11}}|Main project page]]<br />{{#if:{{#lnpreventry:{{FULLPAGENAME}}}}|[[File:Resultset_previous.png|frameless|link={{#lnpreventry:{{FULLPAGENAME}}}}]][[{{#lnpreventry:{{FULLPAGENAME}}}}{{!}}Previous entry]] }}{{#if:{{#lnnextentry:{{FULLPAGENAME}}}}|[[{{#lnnextentry:{{FULLPAGENAME}}}}{{!}}Next entry]][[File:Resultset_next.png|frameless|link={{#lnnextentry:{{FULLPAGENAME}}}}]]}} |
| |- | | |- |
| | colspan="2"| | | | colspan="2"| |
| <!-- ##### DO NOT edit above this line unless you know what you are doing. ##### --> | | <!-- ##### DO NOT edit above this line unless you know what you are doing. ##### --> |
| ==Screening==
| |
| * Maestro imported structures
| |
| * Structures were sorted by docking score
| |
| * Choose molecules with two criteria similarity with aspirin and basis of docking score.
| |
| * The structures will be chosen with respect to the Tanimoto coefficient.
| |
|
| |
|
| |
| * On the workspace, observed the structures with its bonding to the amino acids located on the binding pocket.
| |
| * Molecules with Arginine bind best to the carboxylate of the amino acids.
| |
| * Some molecules are efficient in terms of geometry and size but few hydrogen bonds.
| |
|
| |
| * Under the property options > show all
| |
| * Select the fpscreen_01-1, sorted by the Tanimoto coefficient.
| |
| * Compared the docking score and the Tanimoto coefficient. Most scores were low as expected. Molecules that had docking scores averaging between 7-8 were considered alongside its Tanimoto coefficient.
| |
| * Some molecules have high docking scores but do not have affinity to the binding pocket. Thus, docking scores are unreliable for this circumstance.
| |
|
| |
| * After selecting the molecules, the structures were viewed under 2D Sketcher.
| |
|
| |
|
| |
| * The zinc ID number for each structure were entered to the zinc website to verify its availability for purchase.
| |
| * The table of structures were exported to excel to view the vendor list.
| |
| * Eight structures were chosen based on their docking score and five for their similarity to aspirin.
| |
| * The final list of structures were uploaded into dropbox and posted below.
| |
|
| |
| [[Image:Struc1.png|center]]
| |
|
| |
|
| |
|
| <!-- ##### DO NOT edit below this line unless you know what you are doing. ##### --> | | <!-- ##### DO NOT edit below this line unless you know what you are doing. ##### --> |
Project name
Main project page
Previous entry Next entry
