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SmilogP: A Program for a Fast Evaluation of Theoretical Log P from the Smiles Code of a Molecule

 

作者: Thierry Convard,   Jean‐Pierre Dubost,   H. Le Solleu,   E. Kummer,  

 

期刊: Quantitative Structure‐Activity Relationships  (WILEY Available online 1994)
卷期: Volume 13, issue 1  

页码: 34-37

 

ISSN:0931-8771

 

年代: 1994

 

DOI:10.1002/qsar.19940130107

 

出版商: WILEY‐VCH Verlag

 

关键词: lipophilicity;hydrophobicity;log P;SMILES code;atomic code

 

数据来源: WILEY

 

摘要:

AbstractWe present here a software that generates an extended connectivity matrix from the SMILES code of a molecule. This extended connectivity matrix allows the determination of the atomic code for an atomic fragment and then the attribution of its lipophilicity contribution fi. Then, log P can be easily computed by summing the fi values. This program which runs on IBM PC or compatible systems, can be used by chemists or pharmaco chemists interested in the fast evaluation of the lipophilicity of a series of molecules.

 

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