From owner-chemistry@ccl.net Sun Sep 12 10:44:01 2010 From: "=?utf-8?B?c3VubGVlaGFwcHk=?= sunleehappy^gmail.com" To: CCL Subject: CCL: =?utf-8?B?UmU6IENDTDpHOiBvcHRpbWl6YXRpb24gSC1ib25kIGRpc3RhbmNlIHdpdGggQ1QgZGVsZXRlZA==?= Message-Id: <-42743-100912020838-7857-/o8P1ibP953CLaG6M4rXRw]=[server.ccl.net> X-Original-From: "=?utf-8?B?c3VubGVlaGFwcHk=?=" Content-Type: multipart/alternative; boundary="=====003_Dragon030813207610_=====" Date: Sun, 12 Sep 2010 15:08:34 +0900 Mime-Version: 1.0 Sent to CCL by: "=?utf-8?B?c3VubGVlaGFwcHk=?=" [sunleehappy*o*gmail.com] This is a multi-part message in MIME format. --=====003_Dragon030813207610_===== Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: base64 RGVhciBOLlYuIFN1cmVzaCBLdW1hciwNCg0KICAgICAgIFlvdSBjYW4gdXNlIHRoZSBrZXl3b3Jk ICAkREVMICAgJEVORCBzZWN0aW9ucyB0byBkZWxldGUgdGhlIGNvcnJlc3BvbmRpbmcgb3JiaXRh bCBwYXJ0aWNpcGF0ZXRoZSBDVCBpbnRlcmFjdGlvbnMuIFBsZWFzZSB0byBzZWUgdGhpcyB3ZWJz 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linear conformations. I'd like to numerically descrive this correlation, maybe also use some descriptors or maybe measure some pairwise distances or just distances between two atoms most distant from each other in the linear conformation and then make the average weighted values. For example compound 1 has 50% of linear like and 50% of non linear like conformations and compound 2 has 60/40. I can characterize the only best conformation with lowest energy by distance between the end groups or take an ensemble of let s say 50 top conformations and make an average distance value between those atoms. Well these are some considerations, how would you recommend to perform conformational analysis and QSAR if there is correlation between the activity and the conformation of the compound? What software(academics free or low cost and open source) and methods can you recommend? Sincerely yours, Andrew -------- Завершение пересылаемого сообщения --------