Machine Learning
Virtual Screening for Bioactive Molecules
Virtual Screening for Bioactive Molecules
Metric Rule Generation with Septic Shock Patient Data
ICDM '01 Proceedings of the 2001 IEEE International Conference on Data Mining
Fast Algorithms for Mining Association Rules in Large Databases
VLDB '94 Proceedings of the 20th International Conference on Very Large Data Bases
Mining Molecular Fragments: Finding Relevant Substructures of Molecules
ICDM '02 Proceedings of the 2002 IEEE International Conference on Data Mining
Intersection Based Generalization Rules for the Analysis of Symbolic Septic Shock Patient Data
ICDM '02 Proceedings of the 2002 IEEE International Conference on Data Mining
Artificial Intelligence in Medicine
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Virtual screening of molecules is one of the hot topics in life science. Often, molecules are encoded by descriptors with numerical values as a basis for finding regions with a high enrichment of active molecules compared to non-active ones. In this contribution we demonstrate that a simpler binary version of a descriptor can be used for this task as well with similar classification performance, saving computational and memory resources. To generate binary valued rules for virtual screening, we used the GenIntersect algorithm that heuristically determines common properties of the binary descriptor vectors. The results are compared to the ones achieved with numerical rules of a neuro-fuzzy system.