Journal of Integrative Natural Science (통합자연과학논문집)

The Basic Science Institute Chosun University (조선대학교 기초과학연구원)
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A Review about the Importance of Protonation of Ionizable Molecules on the Predictability of CoMFA

  • Kothandan, Gugan (Centre for Bioinformatics, Department of Biochemistry, School of Life sciences, University of Madras)
  • Received : 2011.05.24
  • Accepted : 2011.06.20
  • Published : 2011.06.30
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Abstract

Effect of protonation and deprotonation of ionization compounds is an important application in Comparative molecular field analysis (CoMFA). There are enough information's were reported about different CoMFA applications such as Series design and selection of training set, Geometries and optimizations of molecules, Effect of partial atomic charges, bioactive conformations and alignment, Interaction energy fields, Effects of different grid spacing etc. However limited information's are available about the ionization of compounds. This study aimed at the critical review of about the effects of protonation of ionizable molecules and its impact on the predictability of CoMFA models. We also discussed about previous implications and the things needed to be considered to come for a final conclusion about its impact on CoMFA predictability.

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References

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