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Chemography of natural product space.

Publication ,  Journal Article
Miyao, T; Reker, D; Schneider, P; Funatsu, K; Schneider, G
Published in: Planta medica
April 2015

We present the application of the generative topographic map algorithm to visualize the chemical space populated by natural products and synthetic drugs. Generative topographic maps may be used for nonlinear dimensionality reduction and probabilistic modeling. For compound mapping, we represented the molecules by two-dimensional pharmacophore features (chemically advanced template search descriptor). The results obtained suggest a close resemblance of synthetic drugs with natural products in terms of their pharmacophore features, despite pronounced differences in chemical structure. Generative topographic map-based cluster analysis revealed both known and new potential activities of natural products and drug-like compounds. We conclude that the generative topographic map method is suitable for inferring functional similarities between these two classes of compounds and predicting macromolecular targets of natural products.

Duke Scholars

Published In

Planta medica

DOI

EISSN

1439-0221

ISSN

0032-0943

Publication Date

April 2015

Volume

81

Issue

6

Start / End Page

429 / 435

Related Subject Headings

  • Probability
  • Principal Component Analysis
  • Medicinal & Biomolecular Chemistry
  • Cluster Analysis
  • Biological Products
  • 1115 Pharmacology and Pharmaceutical Sciences
  • 1104 Complementary and Alternative Medicine
  • 0607 Plant Biology
 

Citation

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Miyao, T., Reker, D., Schneider, P., Funatsu, K., & Schneider, G. (2015). Chemography of natural product space. Planta Medica, 81(6), 429–435. https://doi.org/10.1055/s-0034-1396322
Miyao, Tomoyuki, Daniel Reker, Petra Schneider, Kimito Funatsu, and Gisbert Schneider. “Chemography of natural product space.Planta Medica 81, no. 6 (April 2015): 429–35. https://doi.org/10.1055/s-0034-1396322.
Miyao T, Reker D, Schneider P, Funatsu K, Schneider G. Chemography of natural product space. Planta medica. 2015 Apr;81(6):429–35.
Miyao, Tomoyuki, et al. “Chemography of natural product space.Planta Medica, vol. 81, no. 6, Apr. 2015, pp. 429–35. Epmc, doi:10.1055/s-0034-1396322.
Miyao T, Reker D, Schneider P, Funatsu K, Schneider G. Chemography of natural product space. Planta medica. 2015 Apr;81(6):429–435.
Journal cover image

Published In

Planta medica

DOI

EISSN

1439-0221

ISSN

0032-0943

Publication Date

April 2015

Volume

81

Issue

6

Start / End Page

429 / 435

Related Subject Headings

  • Probability
  • Principal Component Analysis
  • Medicinal & Biomolecular Chemistry
  • Cluster Analysis
  • Biological Products
  • 1115 Pharmacology and Pharmaceutical Sciences
  • 1104 Complementary and Alternative Medicine
  • 0607 Plant Biology