Subject: CCL:Qsar programs

From: [email-masked] (Roger Lahana)
Date: Thu, 12 Jun 1997 08:43:10 +0200

>I'm intersted in any a program that can make a regresion analisis of a
>group of descriptors for a molecule and a set of analogues.

TSAR (Tools for Structure Activity Relationships) is to my knowledge the
most comprehensive one. It also includes as an option a semi-empirical
package, VAMP.

All these programs are distributed by Oxford Molecular Group.
Web site:       http://www.oxmol.co.uk
Email:          [email-masked] or [email-masked]

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---

From: "Alexander Hillisch" <[email-masked]>
Date: Thu, 12 Jun 1997 09:43:30 -0600

On Jun 11,  4:16pm, Ojitos wrote:
> Subject: CCL:Qsar programs
> Hi.
>
> Does anyone know of a program for modeling drug receptor interaction with
> semiempirical or ab initio methods?

Hi Adrian,

The program VAMP from Oxford Molecular, Inc., can be used to model drug
receptor interactions semiempirically. The complete protein or receptor can be
defined as a fixed environment while optimizing the ligand in the binding
pocket. Instead of this quantum mechanical/molecular mechanical approach, VAMP
can also handle parts of the receptor (e.g. the active site) plus the ligand
fully semiempirical. Parts of the receptor can be fixed in coordinate space and
the ligand and receptor optimized. The size of such a system is limited to
approximately 500 to 600 atoms depeding on the computers you use.

Best regards

Alex

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_/ Alexander Hillisch                                               _/      
_/ Institute of Molecular Biotechnology                             _/
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