Hybrid Systems for Virtual Screening: Interest of Fuzzy Clustering Applied to Olfaction
- 1 August 2000
- journal article
- Published by Taylor & Francis in SAR and QSAR in Environmental Research
- Vol. 11 (3-4) , 281-300
- https://doi.org/10.1080/10629360008033236
Abstract
Kohonen neural networks, also known as Self Organizing Map (SOM), offer a useful 2D representation of the compound distribution inside a large chemical database. This distribution results from the compound organization in a molecular diversity hyperspace derived from a large set of molecular descriptors. Fuzzy techniques based on the "concept of partial truth" reveal to be also a valuable tool for the direct exploitation of chemical databases or SOM. In such cases a fuzzy clustering algorithm is used. In this paper, a complete hybrid system, combining SOM and fuzzy clustering, is applied. As example, a series of olfactory compounds was selected. The complexity of such information is that a same compound may exhibit different odors. It is shown how fuzzy logic helps to have a better understanding of the organization of the compounds. These hybrid systems, using simultaneously SOM and fuzzy clustering, are foreseen as powerful tools for "virtual pre-screening".Keywords
This publication has 23 references indexed in Scilit:
- Comparison of chemical databases: Analysis of molecular diversity with Self Organising Maps (SOM)Analusis, 1998
- Application of Kohonen Neural Networks in Classification of Biologically Active CompoundsSAR and QSAR in Environmental Research, 1998
- Trends in Structure-Odor RelationshipSAR and QSAR in Environmental Research, 1997
- Structure−Odor Relationships: Using Neural Networks in the Estimation of Camphoraceous or Fruity Odors and Olfactory Thresholds of Aliphatic AlcoholsJournal of Chemical Information and Computer Sciences, 1996
- Recognition of overlapping particles in granular product images using statistics and neural networksFood Control, 1995
- Olfactory Receptor-like Genes Are Located in the Human Major Histocompatibility ComplexGenomics, 1995
- The OLFR1 gene encoding the HGMP07E putative olfactory receptor maps to the 17p13→p12 region of the human genome and reveals an MspI restriction fragment length polymorphismCytogenetic and Genome Research, 1993
- A novel multigene family may encode odorant receptors: A molecular basis for odor recognitionCell, 1991
- Fuzzy sets in pattern recognition: Methodology and methodsPattern Recognition, 1990
- Untersuchungen zur Struktur-Aktivit ts-Beziehung bei Geruchsstoffen 1. Mitteilung: Wahrnehmungsschwellenwerte und Geruchsqualit ten von ges ttigten aliphatischen und alicyclischen Verbindungen mit Sauerstoff-FunktionZeitschrift für Lebensmittel-Untersuchung und Forschung, 1988