From owner-chemistry&$at$&ccl.net Fri Dec 21 10:44:00 2007 From: "prasanna anand datar d_pras_anna+/-rediffmail.com" To: CCL Subject: CCL: Setting up new (academic) research lab; software purchase questions Message-Id: <-35904-071221044305-17129-OGxx4Xkhwe3OfkUx/5rkeQ-x-server.ccl.net> X-Original-From: "prasanna anand datar" Content-type: multipart/alternative; boundary="Next_1198230036---0-203.199.83.8-26437" Date: 21 Dec 2007 09:40:36 -0000 MIME-Version: 1.0 Sent to CCL by: "prasanna anand datar" [d_pras_anna/./rediffmail.com] This is a multipart mime message --Next_1198230036---0-203.199.83.8-26437 Content-type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline =A0=0AHi Dave,=0AYou can read the publications of comparison of methods as= sociated with softwares. e.g. docking methods/tools are compared with some = datasets.=0ABest wishes,=0APrasanna=0A91-9823161187=0AIndia=0A=0AOn Wed, 19= Dec 2007 Dave.ccl_list~~giantscience.com wrote :=0A>=0A>Sent to CCL by: "D= ave ." [ccl_list,,giantscience.com]=0A>I'm in the process of setting up a = new modeling research lab at MIT (academic lab). I'm trying to put together= a budget for modeling software we'll want to purchase for the coming year.= We will be part of a drug design effort, so we'll be doing the standard st= uff associated with such an effort (visualization of ligands and proteins, = docking, scoring [binding, ADME], etc.) We expect to have a lot of compound= s/data flowing through via library screening.=0A>=0A>The software we alread= y have access to (free to us) includes the MOE package, Pipeline Pilot, and= the complete CambridgeSoft suite.=0A>=0A>The question is: What software sh= ould I budget purchasing? I was considering, in particular, the Schrodinger= stuff. The quote I got was $11,500/year for a single license for their sui= te, or $5000/year for 20 "tokens", that will allow me to run run 3-4 of the= ir programs simultaneously. Any suggestions/comments on this pricing and wh= ich option is preferable?=0A>=0A>I'd like to bring in Insight, because that= 's the program I've used for visualization for a long time, but I've heard = that Accelrys' pricing is not too academic friendly.=0A>=0A>Alternatively, = I can bring in the academic (nearly) freeware: Amber, Dock, Modeler, PyMol,= etc. Of course, then you don't get the nice(r) integration of stuff like S= chrodinger.=0A>=0A>I'm open to hearing alternatives, yes/nos, etc. We can d= efinitely put money in the budget for modeling software. I just don't want = to toss money into the street unnecessarily.=0A>=0A>=0A>=0A>-=3D This is au= tomatically added to each message by the mailing script =3D-=0A>To recover = the email address of the author of the message, please change=0A>the strang= e characters on the top line to the ~~ sign. You can also=0A>look up the X-O= riginal-From: line in the mail header.=0A>=0A>E-mail to subscribers: CHEMIS= TRY ~~ ccl.net or use:=0A> http://www.ccl.net/cgi-bin/ccl/send_ccl_messa= ge=0A>=0A=0A> ==0A>=0A>Subscribe/Unsubs= cribe:=0A=0A>=0A>Before= posting, check wait time at: http://www.ccl.net=0A>=0A>Job: http://www.ccl= .net/jobs=0A>Conferences: http://server.ccl.net/chemistry/announcements/con= ferences/=0A>=0A>Search Messages: http://www.ccl.net/htdig (login: ccl, Pa= ssword: search)=0A>=0A>If your mail bounces from CCL with 5.7.1 error, chec= k:=0A=0A>=0A>RTFI: http://www.ccl.ne= t/chemistry/aboutccl/instructions/=0A>=0A>=0A=0A=0A --Next_1198230036---0-203.199.83.8-26437 Content-type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline

=0A 
=0AHi Dave,
=0AYou can read the publications of compari= son of methods associated with softwares. e.g. docking methods/tools are co= mpared with some datasets.
=0ABest wishes,
=0APrasanna
=0A91-98231= 61187
=0AIndia
=0A
=0AOn Wed, 19 Dec 2007 Dave.ccl_list~~giantscie= nce.com wrote :
=0A>
=0A>Sent to CCL by: "Dave  .&quo= t; [ccl_list,,giantscience.com]
=0A>I'm in the process of setting up = a new modeling research lab at MIT (academic lab). I'm trying to put togeth= er a budget for modeling software we'll want to purchase for the coming yea= r. We will be part of a drug design effort, so we'll be doing the standard = stuff associated with such an effort (visualization of ligands and proteins= , docking, scoring [binding, ADME], etc.) We expect to have a lot of compou= nds/data flowing through via library screening.
=0A>
=0A>The so= ftware we already have access to (free to us) includes the MOE package, Pip= eline Pilot, and the complete CambridgeSoft suite.
=0A>
=0A>The= question is: What software should I budget purchasing? I was considering, = in particular, the Schrodinger stuff. The quote I got was $11,500/year for = a single license for their suite, or $5000/year for 20 "tokens", = that will allow me to run run 3-4 of their programs simultaneously. Any sug= gestions/comments on this pricing and which option is preferable?
=0A>= ;
=0A>I'd like to bring in Insight, because that's the program I've u= sed for visualization for a long time, but I've heard that Accelrys' pricin= g is not too academic friendly.
=0A>
=0A>Alternatively, I can b= ring in the academic (nearly) freeware: Amber, Dock, Modeler, PyMol, etc. O= f course, then you don't get the nice(r) integration of stuff like Schrodin= ger.
=0A>
=0A>I'm open to hearing alternatives, yes/nos, etc. W= e can definitely put money in the budget for modeling software. I just don'= t want to toss money into the street unnecessarily.
=0A>
=0A>=0A>
=0A>-=3D This is automatically added to each message by the= mailing script =3D-
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3D'Jeevansathi'
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