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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