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» Molecular Fragment Mining for Drug Discovery
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ECSQARU
2005
Springer
14 years 4 months ago
Molecular Fragment Mining for Drug Discovery
The main task of drug discovery is to find novel bioactive molecules, i.e., chemical compounds that, for example, protect human cells against a virus. One way to support solving t...
Christian Borgelt, Michael R. Berthold, David E. P...
ICDM
2002
IEEE
91views Data Mining» more  ICDM 2002»
14 years 3 months ago
Mining Molecular Fragments: Finding Relevant Substructures of Molecules
We present an algorithm to find fragments in a set of molecules that help to discriminate between different classes of, for instance, activity in a drug discovery context. Instea...
Christian Borgelt, Michael R. Berthold
IDA
2003
Springer
14 years 4 months ago
Large Scale Mining of Molecular Fragments with Wildcards
The main task of drug discovery is to find novel bioactive molecules, i.e., chemical compounds that, for example, protect human cells against a virus. One way to support solving t...
Heiko Hofer, Christian Borgelt, Michael R. Berthol...
AMINING
2003
Springer
245views Data Mining» more  AMINING 2003»
14 years 4 months ago
Spiral Mining Using Attributes from 3D Molecular Structures
Active responses from experts play an essential role in the knowledge discovery of SAR (structure activity relationships) from drug data. Experts often think of hypotheses, and the...
Takashi Okada, Masumi Yamakawa, Hirotaka Niitsuma
EDBT
2012
ACM
257views Database» more  EDBT 2012»
12 years 1 months ago
Indexing and mining topological patterns for drug discovery
Increased availability of large repositories of chemical compounds has created new challenges and opportunities for the application of data-mining and indexing techniques to probl...
Sayan Ranu, Ambuj K. Singh