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0:00
Hello. A very warm welcome to
this introductory course on
The basics in Cheminformatics.
My name is Thomas Engel from
the University of Munich
and I will give you
an overview of
representation methods
of chemical structures
in the next slides.
0:22
Now let's start
with a big picture
representing chemical
structures in a computer.
One of the major tasks in
cheminformatics is to
properly represent
chemical structures in
an unambitious and unique
manner considering
the constitutional and also
the stereochemistry
of molecules.
The latter is very important
for storing molecules.
For example, in
databases but also
for structure and
substructure search.
But how could this be done?
Mostly the first step is to draw
a chemical structure by using
such a structure
editing software which
first of all, makes a picture of
a chemical compound that
carries much information for
the chemists but not
for the computer.
In order to process
the chemical structure on the
computer, we have to teach
the computer chemistry
and transform
the molecular structure into
a language amenable to
computer representations.
Basically, computers can only
handle bits of one in zero.
Coding is the basis for
transferring the data
into other forms of
representations, for example,
such a 3D viewing program
but also other
applications for example,
for synergies planning or
chemical reaction prediction.
But also the other way
around generate molecules
or structures for example
from measured spectral data.
But as each coding may
not include all pieces
of information.
For example, 3D information
or stereochemistry
may have interpretable
coding rules.
The transformation is
not always exhaustive,
unambitious, or even unique
as we will see in the
following slides.
