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0:00
Hello. My name is Thomas Engel
and I want to give a
short introduction
or overview about representation
of chemical structures
mainly on the computer.
The main difference compared
to other representations
like texts or mathematical
alphanumeric signs,
the main distinction
between them
and the chemistry are
the chemical molecules.
We need a way how we can make
the computer understand how
chemical structures
are and the properties
which we want to use
later on in applications.
0:36
On this slide we see
in the figure in
this tower how the hierarchy
of their structure
representation is built off.
It is also a historical view.
Normally in the former days,
the chemists start just with
giving a name to a compound.
For this example at the
bottom of this tower
the nomenclature we give in
this case, Phenylalanin.
Normally these names in the
history are driven names.
They are non systematic,
and in the last century
more systematic
names are given to
compounds became
in a few slides.
The next layer or next
level of hierarchy
are the 2D representation
of chemical structures.
This is a normal language
of the chemist nowadays.
We can very fast paint or depict
a molecule and
every other chemist
in the world knows what we mean.
If we go higher into this
hierarchy to the next stage,
we put more information into
this representation
and we go from
two-dimension where we only give
a topological overview of
the compounds to the
topology of the molecules.
We put information about
the orientation of
this chemical compound of
the atoms and bonds in chemical
space or in the space.
These three stages we will
discuss in the next slides.
The top level of
this tower and the
surface information where
we can put additional
information
to the structure representation,
I wouldn't mention
here in this talk.
