Campus Event Calendar
Event Entry
What and Who
Docking of Ligands into 'unusual' Targets
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, 6 February 2003
16:00
-- Not specified --
46.1 - MPII
024
Saarbrücken
Abstract
FlexX has been proven to give reliable docking results for thousands of
different protein-ligand complexes. The new tool FlexR on the other hand
is able to handle the most important types of complexes between
artificial receptors and their ligands. With a combination of both tools
docking of a complete new class of drugs, the glycopeptide antibiotics
(GPA), is possible. The feasibility of docking cell-wall fragments into
both unmodified GPA and their mimetics is shown.
FlexR has also influenced FlexX in many ways. Some of the new additions
to FlexX are the handling of protein/DNA complexes (like DNA polymerase)
and an improved descriptions of metalloproteins (like Urease).
In an ongoing study, FlexX is applied for the virtual screening for
novel Urease inhibitors. During this process all available screening
compounds have been collected, prepared for docking, and more than
400.000 compounds have been docked into Urease already, using a parallel
version of FlexX.
To speed up this screening process, two new software tools, a chemical
library prefiltering program and a chemical library toolbox are
currently under development. The prefiltering program applies Lipinski's
'rule of five' [1] to the screening compounds and allows rejection of a
large amound of drug candidates prior to docking. The library toolbox is
both a chemical library viewer and a graphical frontend for several
tools (both in-house and external) for preparation of libraries for
screening runs.
different protein-ligand complexes. The new tool FlexR on the other hand
is able to handle the most important types of complexes between
artificial receptors and their ligands. With a combination of both tools
docking of a complete new class of drugs, the glycopeptide antibiotics
(GPA), is possible. The feasibility of docking cell-wall fragments into
both unmodified GPA and their mimetics is shown.
FlexR has also influenced FlexX in many ways. Some of the new additions
to FlexX are the handling of protein/DNA complexes (like DNA polymerase)
and an improved descriptions of metalloproteins (like Urease).
In an ongoing study, FlexX is applied for the virtual screening for
novel Urease inhibitors. During this process all available screening
compounds have been collected, prepared for docking, and more than
400.000 compounds have been docked into Urease already, using a parallel
version of FlexX.
To speed up this screening process, two new software tools, a chemical
library prefiltering program and a chemical library toolbox are
currently under development. The prefiltering program applies Lipinski's
'rule of five' [1] to the screening compounds and allows rejection of a
large amound of drug candidates prior to docking. The library toolbox is
both a chemical library viewer and a graphical frontend for several
tools (both in-house and external) for preparation of libraries for
screening runs.
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