tag:blogger.com,1999:blog-78157382424218035442012-02-24T15:31:32.997-08:00This blog is dedicated to scientific data information regarding Pharmaceutical Chemistry, Spectroscopy and Drug designDr M Murali Krishna Kumarhttp://www.blogger.com/profile/01993168565895302804noreply@blogger.comBlogger41100tag:blogger.com,1999:blog-7815738242421803544.post-50689679845665665792011-08-08T21:34:00.000-07:002011-08-08T21:34:49.627-07:00<div dir="ltr" style="text-align: left;" trbidi="on"><br />Hi<br />Here is a program written by us to let the user perform virtual screening of a database of compounds (.pdbqt/.pdb/.mol2) on to a dataset of proteins (.pdbqt). It helps the user to analyze the result using the concept Ligand Efficiency followed by normalization of the results.<br /><br /><div class="separator" style="clear: both; text-align: center;"><a href="http://3.bp.blogspot.com/-uoWTgO_2PP8/TkC4273yIaI/AAAAAAAAAaI/Go1Wjf_sGq0/s1600/AUDocker+LE.jpg" imageanchor="1" style="margin-left: 1em; margin-right: 1em;"><img border="0" height="282" src="http://3.bp.blogspot.com/-uoWTgO_2PP8/TkC4273yIaI/AAAAAAAAAaI/Go1Wjf_sGq0/s320/AUDocker+LE.jpg" width="320" /></a></div><br />I hope you find it useful..<br /><br />Link: https://sourceforge.net/projects/audocker/files/<br /><br />###Go through the manual first###<br /><br />#### dont forget to post here if you find any bugs in my program####<br /><br /><br /></div><div class="blogger-post-footer"><img width='1' height='1' src='https://blogger.googleusercontent.com/tracker/7815738242421803544-5068967984566566579?l=sdisau.blogspot.com' alt='' /></div>Dr M Murali Krishna Kumarhttp://www.blogger.com/profile/01993168565895302804noreply@blogger.com0tag:blogger.com,1999:blog-7815738242421803544.post-43560203025618549302011-08-06T06:17:00.001-07:002011-08-06T06:17:53.994-07:00<div dir="ltr" style="text-align: left;" trbidi="on">Here is a program to convert .mol2 and .pdb files to .pdbqt format.<br /><br />The file PDBQT converter can help you convert a batch of .pdb or .mol2 or a mix of these files to .pdbqt files.<br /><br /><a href="https://sourceforge.net/projects/audocker/files/">https://sourceforge.net/projects/audocker/files/</a></div><div class="blogger-post-footer"><img width='1' height='1' src='https://blogger.googleusercontent.com/tracker/7815738242421803544-4356020302561854930?l=sdisau.blogspot.com' alt='' /></div>Dr M Murali Krishna Kumarhttp://www.blogger.com/profile/01993168565895302804noreply@blogger.com0tag:blogger.com,1999:blog-7815738242421803544.post-54818475261812761462011-06-10T23:33:00.001-07:002011-06-10T23:33:20.563-07:00<div dir="ltr" style="text-align: left;" trbidi="on"><a href="http://scientific-data-and-information-services.1052921.n5.nabble.com/">http://scientific-data-and-information-services.1052921.n5.nabble.com/</a></div><div class="blogger-post-footer"><img width='1' height='1' src='https://blogger.googleusercontent.com/tracker/7815738242421803544-5481847526181276146?l=sdisau.blogspot.com' alt='' /></div>Dr M Murali Krishna Kumarhttp://www.blogger.com/profile/01993168565895302804noreply@blogger.com0tag:blogger.com,1999:blog-7815738242421803544.post-84042712575421658812011-04-29T03:47:00.000-07:002011-05-01T08:24:28.349-07:00<div dir="ltr" style="text-align: left;" trbidi="on"><span style="font-family: 'Times New Roman', serif; font-size: 12pt; line-height: 115%;">AUDocker is a simple stand alone software tool for docking with Vina, developed with a view to simplify the procedures and to make the interface more user friendly.</span><br /><div class="separator" style="clear: both; text-align: center;"><a href="http://2.bp.blogspot.com/--MC4PBy-KA4/Tb17Ip8UUjI/AAAAAAAAAZ8/YYdeRwPcYaI/s1600/AUDocker.png" imageanchor="1" style="margin-left: 1em; margin-right: 1em;"><img border="0" height="309" src="http://2.bp.blogspot.com/--MC4PBy-KA4/Tb17Ip8UUjI/AAAAAAAAAZ8/YYdeRwPcYaI/s320/AUDocker.png" width="320" /></a></div><span style="font-family: 'Times New Roman', serif; font-size: 12pt; line-height: 115%;"><br /></span><br /><span class="Apple-style-span" style="font-family: 'Times New Roman', serif;"><span class="Apple-style-span" style="line-height: 18px;">Download the software from here</span></span><br /><span class="Apple-style-span" style="font-family: 'Times New Roman', serif;"><span class="Apple-style-span" style="line-height: 18px;"><a href="https://sourceforge.net/projects/audocker/files/?">https://sourceforge.net/projects/audocker/files/?</a></span></span></div><div class="blogger-post-footer"><img width='1' height='1' src='https://blogger.googleusercontent.com/tracker/7815738242421803544-8404271257542165881?l=sdisau.blogspot.com' alt='' /></div>Dr M Murali Krishna Kumarhttp://www.blogger.com/profile/01993168565895302804noreply@blogger.com3