Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs

@article{Bergstrm2003MolecularDI,
  title={Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs},
  author={Christel A. S. Bergstr{\"o}m and Ulf Norinder and Kristina Luthman and Per Artursson},
  journal={Journal of chemical information and computer sciences},
  year={2003},
  volume={43 4},
  pages={1177-85}
}
The aim of the study was to investigate whether easily and rapidly calculated 2D and 3D molecular descriptors could predict the melting point of drug-like compounds, to allow a melting point classification of solid drugs. The melting points for 277 structurally diverse model drugs were extracted from the 12th edition of the Merck Index. 2D descriptors mainly representing electrotopology and electron accessibilities were calculated by Molconn-Z and the AstraZeneca in-house program Selma. 3D… CONTINUE READING

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