Application of a Self-Organizing Map to Quantitative Structure-Activity Relationship Analysis of Carboquinone and Benzodiazepine
スポンサーリンク
概要
- 論文の詳細を見る
Self-organizing map (SOM) of Kohonen seems to be a promising approach beyond the standard one to regression for some classification problems encountered in the field of pharmacy. We apply them, therefore, to the quantitative structure-activitity relationship (QSAR) in carboquinones and benzodiazepines, and show their usefulness. Most QSAR analysis using neural networks has been made by adopting neural networks with supervised learning. On the contrary, SOM obeys unsupervised learning and originally does not involve the use of desired target data. If we note that an appreciable fraction of data may be missing without making the similarity comparison impossible in SOM if the number of attributes considered is appreciable, QSAR analysis using SOM is found to be possible as if supervised learning. Similar to target data in supervised learning, we can take into account target data (=observed activity) as one of attributes in addition to other attributes (=structural descriptors). Choice of optimal descriptors as input parameters was found to be essential to generate valuable SOM.
- 公益社団法人日本薬学会の論文
- 2004-06-01
著者
-
Kawakami Junko
Information Science Center Tohoku Pharmaceutical University
-
Sato K
Division Of Pharmacology National Institute Of Health Sciences
-
HOSHI Kenji
Information Science Center, Tohoku Pharmaceutical University
-
SATO Kenichi
Information Science Center, Tohoku Pharmaceutical University
-
Sato K
Information Science Center Tohoku Pharmaceutical University
-
Hoshi K
Information Science Center Tohoku Pharmaceutical University
-
ISHIYAMA Akiko
Information Science Center, Tohoku Pharmaceutical University
-
MIYAGISHIMA Sayaka
Information Science Center, Tohoku Pharmaceutical University
-
Miyagishima Sayaka
Information Science Center Tohoku Pharmaceutical University
関連論文
- Modulation of Voltage-Gated Ca^ Current by 4-Hydroxynonenal in Dentate Granule Cells(Highlighted paper setected by Editor-in-cfiief)(Pharmacology)
- Glutathione Enhanced Anthraquinone Production in Adventitious Root Cultures of Rubia tinctorum L
- IDENTIFICATION OF MAJOR PIGMENTS CONTAINING D-AMINO ACID UNITS IN COMMERCIAL MONASCUS PIGMENTS
- Assisting the Diagnosis of Thyroid Diseases with Bayesian-Type and SOM-Type Neural Networks Making Use of Routine Test Data
- An Analysis of Thyroid Function Diagnosis Using Bayesian-Type and SOM-Type Neural Networks
- Synthesis of New Peptidic Glycoclusters Derived from β-Alanine Part 2 : Optionally Modulated Distance between Side-Chain Branched Points
- Application of a Self-Organizing Map to Quantitative Structure-Activity Relationship Analysis of Carboquinone and Benzodiazepine
- Synthetic Studies on Glycosphingolipids from Protostomia Phyla : Synthesis of Amphoteric Glycolipid Analogues Containing a Phosphocholine Residue from the Earthworm Pheretima hilgendorfi
- Synthesis and Herbicidal Activity of 1,5-Diarylpyrazole Derivatives
- A Novel Synthesis of 4H-1,4-Benzoxazines
- A Novel Synthesis of 3-Aryl-5-tert-butyl-4-oxazolin -2-ones
- PHASE CENTER OF H-PLANE SECTORAL HORN BETWEEN PARALLEL CONDUCTOR PLATES