Campus Event Calendar
Event Entry
What and Who
Docking of Ligands into Artificial Receptors
Andreas Kämper
MPI-AG3
Talk
AG 1, AG 2, AG 3, AG 4
MPI Audience
Note: We use this to send email in the morning.
Date, Time and Location
Thursday, 30 January 2003
16:00
-- Not specified --
46.1 - MPII
024
Saarbrücken
Abstract
One of the main goals in the field of molecular recognition is the
de novo design of new artificial (synthetic) receptors. As a neccessary
prerequisite, a fast and reliable method for the theoretical prediction
of the structure of the resulting ligand-receptor complexes has been
developed.
Our approach is based on FlexX [1,2], a standard tool in drug design
for docking flexible ligands into rigid proteins. This program has been
adapted to the more general problem of docking into arbitrary organic
hosts. For the handling of flexible receptors, first a full
conformational analysis of the receptor is performed. Then the ligand
is built up by the FlexX' incremental construction algorithm [1]
sequentially in all conformers of the receptor. Alternatively, it is
also possible to dock the receptor around the ligand, with the ligand
acting as a template (inverse docking). Finally, all generated candidate
structures are ranked by an empirical scoring function [3].
The new methods have been validated on a number of well known
ligand-receptor complexes, and will form the basis for the development
of algorithms for receptor design. The presented methods together with a
simple user interface have been implemented in the tool FlexR.
de novo design of new artificial (synthetic) receptors. As a neccessary
prerequisite, a fast and reliable method for the theoretical prediction
of the structure of the resulting ligand-receptor complexes has been
developed.
Our approach is based on FlexX [1,2], a standard tool in drug design
for docking flexible ligands into rigid proteins. This program has been
adapted to the more general problem of docking into arbitrary organic
hosts. For the handling of flexible receptors, first a full
conformational analysis of the receptor is performed. Then the ligand
is built up by the FlexX' incremental construction algorithm [1]
sequentially in all conformers of the receptor. Alternatively, it is
also possible to dock the receptor around the ligand, with the ligand
acting as a template (inverse docking). Finally, all generated candidate
structures are ranked by an empirical scoring function [3].
The new methods have been validated on a number of well known
ligand-receptor complexes, and will form the basis for the development
of algorithms for receptor design. The presented methods together with a
simple user interface have been implemented in the tool FlexR.
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