From owner-chemistry@ccl.net Sun Feb 23 00:44:00 2014 From: "Guenter Grethe ggrethe^_^att.net" To: CCL Subject: CCL: CINF-RSC Scholarships Message-Id: <-49792-140222153228-23372-v3iabS/6xtj6//Kasl0B9Q]![server.ccl.net> X-Original-From: "Guenter Grethe" Date: Sat, 22 Feb 2014 15:32:27 -0500 Sent to CCL by: "Guenter Grethe" [ggrethe|a|att.net] Last Call Last Call Last Call 2014 CINF Scholarship for Scientific Excellence Sponsored by the Royal Society of Chemistry The scholarship program of the Division of Chemical Information (CINF) of the American Chemical Society (ACS) funded by the Royal Society of Chemistry (RSC) is designed to reward graduate and postdoctoral students in chemical information and related sciences for scientific excellence and to foster their involvement in CINF. Up to four scholarships valued at $1,000 each will be presented at the 248th ACS National Meeting in San Francisco, CA, August 10 August 14, 2014. Applicants must be enrolled at a certified college or university, and they will present a poster during the Welcoming Reception of the Division on Sunday evening at the National Meeting. Additionally, they will have the option to also show their poster at the Sci-Mix session on Monday night. Abstracts for the poster must be submitted electronically through PACS, the abstract submission system of ACS. To apply, please inform the Chair of the selection committee, Guenter Grethe at ggrethe{:}att.net that you are applying for a scholarship. Submit your abstract to http://abstracts.acs.org using your ACS ID. If you do not have an ACS ID, follow the registration instructions and submit your abstract in the CINF program for the session CINF Scholarship for Scientific Excellence. PACS will be open for abstract submissions from January 13 to March 10, 2014. Additionally, please send a 2,000- word abstract describing the work to be presented in electronic form to the Chair of the selection committee by June 20, 2014. Any questions related to applying for one of the scholarships should be directed to the same e-mail address. Winners will be chosen based on contents, presentation and relevance of the poster and they will be announced during the reception. The contents shall reflect upon the students work and describe research in the field of cheminformatics and related sciences. Guenter Grethe From owner-chemistry@ccl.net Sun Feb 23 04:52:00 2014 From: "Tymofii Nikolaienko tim_mail-.-ukr.net" To: CCL Subject: CCL: natural orbital symmetry Message-Id: <-49793-140223044357-6961-7zAIA6Kqskj/51v0J6jqrQ[-]server.ccl.net> X-Original-From: Tymofii Nikolaienko Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sun, 23 Feb 2014 11:43:43 +0200 MIME-Version: 1.0 Sent to CCL by: Tymofii Nikolaienko [tim_mail[A]ukr.net] Dear CCL experts, Could anyone please confirm or disprove my guess that each Lowdin natural orbital of an isolated many-electron atom, obtained from its exact non-relativistic wavefunction, can be expanded into the series over spherical harmomics, where the spherical harmonics with one and only one value of orbital number l are present. Any reference on the subject is highly appreciated. Thank you in advance! Tymofii Nikolaienko --- From owner-chemistry@ccl.net Sun Feb 23 18:53:00 2014 From: "bellifa khadidja kbellifa-.-yahoo.com" To: CCL Subject: CCL: Molecular shape index values Message-Id: <-49794-140223134459-23404-cvVUcXUZO/34WaMbA+9/TQ..server.ccl.net> X-Original-From: "bellifa khadidja" Date: Sun, 23 Feb 2014 13:44:58 -0500 Sent to CCL by: "bellifa khadidja" [kbellifa[*]yahoo.com] What is the best method (experimental, theoritical) to obtain the molecular shape for the benzene derivatives? From owner-chemistry@ccl.net Sun Feb 23 20:13:00 2014 From: "Patrick Pang skpang---ctimail.com" To: CCL Subject: CCL: Oncologic chemo drug side effect prediction Message-Id: <-49795-140223201103-19780-2LeB1G4IdIaGmlh6ILO9IA_+_server.ccl.net> X-Original-From: "Patrick Pang" Date: Sun, 23 Feb 2014 20:10:52 -0500 Sent to CCL by: "Patrick Pang" [skpang_+_ctimail.com] Dear Jim Kress, My experience is that we need to know the mechanisms of the side effects to be studied first, and we then select appropriate parameters correlating with the side effects. I have published a relevant paper called "Discovery of a Statistically Significant and Interpretable Relationship Between Redox Reactivity and Lethality of Drugs" in Current Drug Metabolism, volume 14, issue 7, pp. 738- 744. Hope that it may be useful for you. Best regards, Patrick Pang > "Jim Kress ccl_nospam-*-kressworks.com" wrote: > > Sent to CCL by: "Jim Kress" [ccl_nospam:kressworks.com] > This is a multipart message in MIME format. > > ------=_NextPart_000_012C_01CF2F2D.69435D50 > Content-Type: text/plain; > charset="us-ascii" > Content-Transfer-Encoding: 7bit > > Is there a published overview of computational tools or methods that can be > used for the prediction of chemo drug side effects? If so, would someone > please provide me with a reference? > > > > Thanks. > > > > Jim Kress > > > > > ------=_NextPart_000_012C_01CF2F2D.69435D50 > Content-Type: text/html; > charset="us-ascii" > Content-Transfer-Encoding: quoted-printable > > xmlns:o=3D"urn:schemas-microsoft-com:office:office" = > xmlns:w=3D"urn:schemas-microsoft-com:office:word" = > xmlns:m=3D"http://schemas.microsoft.com/office/2004/12/omml" = > xmlns=3D"http://www.w3.org/TR/REC-html40"> http-equiv=3DContent-Type content=3D"text/html; = > charset=3Dus-ascii"> (filtered medium)"> link=3D"#0563C1" vlink=3D"#954F72">

class=3DMsoNormal>Is there a published overview of computational tools = > or methods that can be used for the prediction of chemo drug side = > effects?  If so, would someone please provide me with a = > reference?

 

class=3DMsoNormal>Thanks.

class=3DMsoNormal> 

Jim = > Kress

class=3DMsoNormal> 

> ------=_NextPart_000_012C_01CF2F2D.69435D50-- > > From owner-chemistry@ccl.net Sun Feb 23 21:51:00 2014 From: "Jim Kress jimkress35 a gmail.com" To: CCL Subject: CCL: Docking and covalent bonds Message-Id: <-49796-140223184041-18856-nalq3sTYQXYtGpebVF+Wog~!~server.ccl.net> X-Original-From: "Jim Kress" Content-Language: en-us Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Sun, 23 Feb 2014 18:40:27 -0500 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [jimkress35!^!gmail.com] While I am aware there is a covalent bonding "capability" in AutoDock and GOLD, is there any information about the quality of its description of the covalent bonding process (making and breaking bonds)? Any references would be appreciated. Thanks. Jim