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Дата изменения: Unknown Дата индексирования: Sat Dec 22 06:38:25 2007 Кодировка: |
XLOGP/PLOGP
Partition coefficient in octanol/water (logP) has long been used to parameterizing the hydrophobicity character in QSAR studies. XLOGP is a method which can calculate the logP value for an organic compound from its topological structure. The algorithm is based on the summation of atomic contributions and correction factors. PLOGP is a program to calculate and evaluate the hydrophobicity properties of peptides. This program includes two parts. The first part, plogp, calculates the 1-octonal/water partition coefficients of short peptides. The second part, mlp, can produce a SYBYL readable file which contains the spatial distribution information of the Molecular Lipophilicity Potential (MLP) of a given protein (in PDB file).To give the partition coefficients (logP and logD), plogp sums the contribution of each component amino acid (residue) and correction factors.
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