Skip to main content
Search

Basics in cheminformatics: representation of chemical structures 1

Part 1 of 2
Published on October 31, 2024   37 min

A selection of talks on Biochemistry

Please wait while the transcript is being prepared...
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.

Quiz available with full talk access. Request Free Trial or Login.

Show
Hide

Basics in cheminformatics: representation of chemical structures 1

Embed in course/own notes