From chemistry-request%!at!%server.ccl.net  Thu May 25 10:40:09 2000
Received: from halcyon.oxmol.co.uk ([193.132.141.15])
	by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA03514
	for <chemistry-: at :-ccl.net>; Thu, 25 May 2000 10:40:08 -0400
Received: from bludgeon (bludgeon.oxmol.co.uk [193.132.141.84])
	by halcyon.oxmol.co.uk (8.9.3/8.9.3/3) with SMTP id PAA20565;
	Thu, 25 May 2000 15:39:23 +0100
Reply-To: <rwilliams \\at// oxmol.co.uk>
From: "Rob Williams" <rwilliams %-% at %-% oxmol.co.uk>
To: "'Jerome Baudry'" <jbaudry-!at!-ttpharma.com>, <chemistry-!at!-ccl.net>
Subject: RE: SUMMARY:  number of rotatable bonds in drug-like molecules: references ?
Date: Thu, 25 May 2000 15:39:21 +0100
Message-ID: <816434CC34A7D31190C3009027AC80351747F3 \\at// cron.oxmol.co.uk>
MIME-Version: 1.0
Content-Type: text/plain;
	charset="iso-8859-1"
Content-Transfer-Encoding: 7bit
X-Priority: 3 (Normal)
X-MSMail-Priority: Normal
X-Mailer: Microsoft Outlook CWS, Build 9.0.2416 (9.0.2910.0)
Importance: Normal
In-Reply-To: <001801bfc64b$cfc36840$1804a8c0 _-at-_)ttpharma.com>
X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2919.6600

> Commercial softwares include this descriptor as 'drug like'. MOE has a
> default value of 5 rotatable bonds. MSI' Cerius2 lists the # 
> of rotatable
> bonds in the same structural subset  of the descriptor table than the
> rule-of-5 descriptors, but does not propose  a default value. 
> I don't know
> about Tripos or OxMol or ... (additional informations welcome).
> 
> Here is the summary of the answers I get: (!!!! ADDITIONAL ANSWERS ARE
> WELCOME !!!)
> 

Hi Jerome,

Tsar, from Oxford Molecular, has rotatable bond count as an optional
addition to the Lipinski descriptors. The default limit is set to 8.
Tsar also (optionally) ignores amide bonds and bonds connected to 
terminal groups, such as Methyl. Tsar calculates and displays the
descriptors and also produces a column in the spreadsheet of the
number of violations of the limits. 1 violation might be okay, 2
might be unacceptable...

Cheers,
Rob