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Data Mining in Chemistry

Markus C. HemmerComputer-Chemie-Centrum, Universität Erlangen-Nürnberg

D-91054 Erlangen, Germany


What is Data Mining ?

Data Mining is

an analytical process designed to explore large amounts of data in search for consistent patterns and systematic relationships.

„...a non-trivial process of identifying valid, novel, potentially useful, and ultimately understandable patterns in data“ (Srikant, Agrawal, 1996)


100

1920 1940 1960 1980

200

300

400

500

600

2000

700

800

Yearly number of documentsin Chemical Abstracts

Amount of Information in Chemistry

4

8

12

16

20

24

Mill

ions

1970 1980 1990 2000

Number of registered substances

Tho

usan

ds


The Chemical Language

O

OS

OP

ClH

H

Cl

H

HH

HH

H H

H

HH

H

C10H13Cl2O3PS

Dichlophenthion

Phosphorothioic acid O-2,4-dichlorophenyl O,O-diethyl ester

ClC(C(=C1)OP(=S)(OCC)OCC)=CC(=C1)Cl


Search for Cancerostatic Drugs

similar substratesprotein/substrate complex


chemicalreactivity

biologicalactivity

N

NC2H5 O

CH3

Representation of Properties


Non-linear Projection onto a Torus


Comparison of Steroid Surfaces

o

o o

o3,20-Allopregnandion 3,20-Pregnandion


Descriptor of a Polycyclic System


Visualization of Multidimensional Data


Research and Projects at the CCC

TeleSpec

Evaluation of Reactions

Drug Design

Synthesis Design

Structure/Spectrum Correlation Dissertation online

SOL

Biochemical Pathways

ChemVisQSAR/QSPR

VS-C


Software Development at the CCC

CORINA 3D structure generator

PETRA atomic property calculator

ARC descriptor generator

KMAP Kohonen network generator

CACTVSchemical information system

EROSreaction prediction expert system

CORAreaction classification system

WODCAsynthesis design expert system


Data Mining Dienst – Chemie (Data Mining Service – Chemistry)

Pattern Recognition

Substructure Search

Similarity Search Diversity Search

Pattern Analysis

Property Search


Information Sources

Simulation

Analysis

Databases

2

2

2

2

2

22 111

z

Z

Yy

Y

Yx

X

X

Calculation


The Concept of Data Mining Service - Chemistry


Descriptor Software


Searching a Substructure

substructure search


Acknowledgements

Chemical Information Dr. Thomas Engel

Databases & VisualizationDr. Wolf-Dietrich IhlenfeldtFrank Oellien

Expert SystemsAchim Herwig

Genetic AlgorithmsDr. Sandra Handschuh

Neural NetworksDr. Andreas TeckentrupDr. Lothar Terfloth

SpectroscopyDr. Paul SelzerThomas Kostka

Structures & PropertiesThomas KleinöderChristof Schwab

Structure CodingDr. Joao Aires de SousaDr. Valentin Steinhauer

Synthesis PlanningDr. Matthias PförtnerMarkus Sitzmann

Team CoordinationProf. Dr. Johann Gasteiger


Contact Information

Email:[email protected]

[email protected]

WWW: http://www2.chemie.uni-erlangen.de

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