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Application of descriptors based on Lipinski's rules in the QSPR study of aqueous solubilities.

Abstract：

:We complement new physically interpretable descriptors inspired by the Lipinski's rules of drug bioavailability with others obtained from the Dragon 3.0 software, in order to find the best QSPR relationship for aqueous solubilities of 100 structurally heterogeneous organic, drug-like compounds. The simultaneous linear regression analyses of 1367 variables lead to a six-parameter model containing two of the new proposed descriptors and which also possess good predictive ability given by R=0.8798 and cross-validated R(1-10%-o)=0.8199. We further validate the model found with an external test set composed of 48 compounds.

journal_name

Bioorg Med Chem

journal_title

Bioorganic & medicinal chemistry

authors

Duchowicz PR,Talevi A,Bellera C,Bruno-Blanch LE,Castro EA

doi

10.1016/j.bmc.2007.03.044

subject

Has Abstract

pub_date

2007-06-01 00:00:00

pages

3711-9

issue

11

eissn

0968-0896

issn

1464-3391

pii

S0968-0896(07)00242-8

journal_volume

15

pub_type

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