Modeling and predicting binding affinity of phencyclidine-like compounds using machine learning methods

Date

2010-01-01

Author

Erdas, Ozlem
Buyukbingol, Erdem
Alpaslan, Ferda Nur
Adejare, Adeboye

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This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

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Machine learning methods have always been promising in the science and engineering fields, and the use of these methods in chemistry and drug design has advanced especially since the 1990s. In this study, molecular electrostatic potential (MEP) surfaces of phencyclidine-like (PCP-like) compounds are modeled and visualized in order to extract features that are useful in predicting binding affinities. In modeling, the Cartesian coordinates of MEP surface points are mapped onto a spherical self-organizing map (SSOM). The resulting maps are visualized using electrostatic potential (ESP) values. These values also provide features for a prediction system. Support vector machines and partial least-squares method are used for predicting binding affinities of compounds. Copyright (C) 2009 John Wiley & Sons, Ltd.

Subject Keywords

Analytical Chemistry, Applied Mathematics

URI

https://hdl.handle.net/11511/40113

Journal

JOURNAL OF CHEMOMETRICS

DOI

https://doi.org/10.1002/cem.1265

Collections

Department of Computer Engineering, Article

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Citation Formats

O. Erdas, E. Buyukbingol, F. N. Alpaslan, and A. Adejare, “Modeling and predicting binding affinity of phencyclidine-like compounds using machine learning methods,” JOURNAL OF CHEMOMETRICS, pp. 1–13, 2010, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/40113.