Examination of the Computed Molecular Properties of Compounds Selected for Clinical Development | Zendy

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Examination of the Computed Molecular Properties of Compounds Selected for Clinical Development

Author(s) -

James F. Blake

Publication year - 2003

Publication title -

biotechniques

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.617

H-Index - 131

eISSN - 1940-9818

pISSN - 0736-6205

DOI - 10.2144/blakejun03

Subject(s) - partition coefficient , polar surface area , octanol , biochemical engineering , polar , partition (number theory) , chemistry , computational biology , mathematics , molecule , organic chemistry , biology , engineering , physics , combinatorics , astronomy

We have conducted a systematic evaluation of the calculated molecular properties of compounds in clinical development and have found that the development process selects for compounds that have certain computed physical properties. In particular, as the stage of development progresses, compounds that are advanced have lower calculated octanollwater partition coefficient (ClogP), polar surface area, and molecular weight. The findings of this study provide guidance for combinatorial library design and lead selection, which may enhance the chance for ultimate success in lead optimization.

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