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** MODELLER Support ** Docking with modeller ?

Dear Roman,

In theory YES. Is it useful? It depends how much time and effort you
want to invest in it. Please take a look at FAQs 8-12, to see how you
can add restrains manually.

Also we encourage people to post questions to MODELLER list directly, so
that other members of the community can benefit from this

Lep pozdrav,

-----Original Message-----
From: Roman Jerala [">mailto:] 
Sent: Tuesday, February 12, 2002 3:55 PM
Subject: Docking with modeller ?

Dear Bozidar,

can you tell me if it is possible (and usefull) to use Modeller for 
docking or modelling complexes. In principle if restraints (such as NOEs
perhaps chemical shift changes, which are more "fuzzy") can be entered 
this should in principle drive the ligand to the correct position. With
best regards,


Asst. prof. Roman Jerala, PhD
Laboratory for molecular modelling and NMR spectroscopy National
Institute of Chemistry POB 660 Hajdrihova 19 SI-1000 Ljubljana SLOVENIA

Tel:      +386 1 476 0376
Fax:      +386 1 476 0300