Campus Event Calendar
Event Entry
What and Who
Protein Flexibility and Database Interface - current developments around FlexX
Holger Claussen
BiosolveIT - St. Augustin
AG3 Talk
AG 1, AG 2, AG 3, AG 4
MPI Audience
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Date, Time and Location
Monday, 28 April 2003
15:30
45 Minutes
46.1 - MPII
024
Saarbrücken
Abstract
Protein flexibility and scoring are still open problems for docking. I
will present some current developments around the docking tool FlexX,
which address these topics.
In the first part of the talk I will introduce the new module FlexE,
which is able to take into account protein flexibility and other
variations within the protein while docking. Different applications of
the FlexE approach will be discussed.
In the second part I will talk about an integrated docking workflow that
allows for interactive analysis of docking results and rapid prototyping
of scoring functions, in order to create target specific scoring
functions. As a proof of concept for this approach, we docked a set of
known active compounds with standard FlexX and derived pharmacophor
constraints by statistical analysis of the results. Using these
constraints in FlexX-Pharm let to a better enrichment.
will present some current developments around the docking tool FlexX,
which address these topics.
In the first part of the talk I will introduce the new module FlexE,
which is able to take into account protein flexibility and other
variations within the protein while docking. Different applications of
the FlexE approach will be discussed.
In the second part I will talk about an integrated docking workflow that
allows for interactive analysis of docking results and rapid prototyping
of scoring functions, in order to create target specific scoring
functions. As a proof of concept for this approach, we docked a set of
known active compounds with standard FlexX and derived pharmacophor
constraints by statistical analysis of the results. Using these
constraints in FlexX-Pharm let to a better enrichment.
Contact
Andreas Kämper
305
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