From chemistry-request ^at^ ccl.net Mon Jun 27 09:53:50 2005 Received: from mail.biosolveit.de (mail.biosolveit.de [194.8.222.62]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j5RDrjH7005696 for ; Mon, 27 Jun 2005 09:53:45 -0400 Received: from localhost (localhost [127.0.0.1]) by mail.biosolveit.de (Postfix) with ESMTP id 9AE003DD54 for ; Mon, 27 Jun 2005 15:53:43 +0200 (CEST) Received: from mail.biosolveit.de ([127.0.0.1]) by localhost (dmz [127.0.0.1]) (amavisd-new, port 10024) with ESMTP id 03831-03 for ; Mon, 27 Jun 2005 15:53:38 +0200 (CEST) Received: from [127.0.0.1] (iota.biosolveit.de [192.168.9.10]) (using TLSv1 with cipher DHE-RSA-AES256-SHA (256/256 bits)) (Client did not present a certificate) by mail.biosolveit.de (Postfix) with ESMTP id 1FF4342D52 for ; Mon, 27 Jun 2005 15:53:37 +0200 (CEST) Message-ID: <42C004E5.8090702^at^biosolveit.de> Date: Mon, 27 Jun 2005 15:53:41 +0200 From: Carsten Detering User-Agent: Mozilla Thunderbird 0.8 (Windows/20040913) X-Accept-Language: en-us, en MIME-Version: 1.0 To: chemistry^at^ccl.net Subject: FlexX Release 2 issued - faster, more stable, more accurate Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit X-Virus-Scanned: amavisd-new at biosolveit.de X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.4 X-Spam-Checker-Version: SpamAssassin 3.0.4 (2005-06-05) on server.ccl.net BioSolveIT recently issued Release 2 of its popular docking software FlexX. This major new version comprises added functionality, stability and better performance. Some of FlexX Release 2's new features: * For ligand import, Release 2 now supports all major file formats (PDB, Mol2, SMILES, SDF, SLN, cSLN) * The new FlexX is about 30% faster than its predecessor * Completely re-worked static data files for improved chemistry * SMARTS(TM)-based ligand initialization especially simplifies using large ligand libraries * FROMPDB helps extract ligands from a protein pdb-file * different levels of ligand initialization can be selected directly > from the command line with the new command SELINIT * With SELSCO you can now access scoring parameters easily. No more editing of static data files, tuning of a scoring function now becomes an easy (and scriptable) task. * A new module PERMUTE (http://www.biosolveit.de/Permute) protonates molecules and generates tautomers * FlexX now also runs on Windows(TM) platforms If you want to know more about the new FlexX, go to http://www.biosolveit.de/flexx If you have questions, comments, suggestions, or any kind of problems related to FlexX, write an email to support^at^biosolveit.de We hope you enjoy working with Release 2! Best regards, -the developers of FlexX