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1.

Random forest models to predict aqueous solubility.

Palmer DS, O'Boyle NM, Glen RC, Mitchell JB.

J Chem Inf Model. 2007 Jan-Feb;47(1):150-8.

PMID:
17238260
2.

Computational aqueous solubility prediction for drug-like compounds in congeneric series.

Du-Cuny L, Huwyler J, Wiese M, Kansy M.

Eur J Med Chem. 2008 Mar;43(3):501-12. Epub 2007 May 6.

PMID:
17574307
3.

Prediction of aqueous solubility based on large datasets using several QSPR models utilizing topological structure representation.

Votano JR, Parham M, Hall LH, Kier LB, Hall LM.

Chem Biodivers. 2004 Nov;1(11):1829-41.

PMID:
17191819
4.
5.

QSPR prediction of aqueous solubility of drug-like organic compounds.

Ghasemi J, Saaidpour S.

Chem Pharm Bull (Tokyo). 2007 Apr;55(4):669-74.

6.

In silico log P prediction for a large data set with support vector machines, radial basis neural networks and multiple linear regression.

Chen HF.

Chem Biol Drug Des. 2009 Aug;74(2):142-7. doi: 10.1111/j.1747-0285.2009.00840.x. Epub 2009 Jun 22.

PMID:
19549084
7.

Comparison of predictive ability of water solubility QSPR models generated by MLR, PLS and ANN methods.

Erös D, Kéri G, Kövesdi I, Szántai-Kis C, Mészáros G, Orfi L.

Mini Rev Med Chem. 2004 Feb;4(2):167-77.

PMID:
14965289
8.

New QSPR study for the prediction of aqueous solubility of drug-like compounds.

Duchowicz PR, Talevi A, Bruno-Blanch LE, Castro EA.

Bioorg Med Chem. 2008 Sep 1;16(17):7944-55. doi: 10.1016/j.bmc.2008.07.067. Epub 2008 Jul 29.

PMID:
18701302
9.
10.

Estimation of aqueous solubility of organic compounds with QSPR approach.

Gao H, Shanmugasundaram V, Lee P.

Pharm Res. 2002 Apr;19(4):497-503.

PMID:
12033386
11.

Global and local computational models for aqueous solubility prediction of drug-like molecules.

Bergström CA, Wassvik CM, Norinder U, Luthman K, Artursson P.

J Chem Inf Comput Sci. 2004 Jul-Aug;44(4):1477-88.

PMID:
15272856
12.

Modeling aqueous solubility.

Butina D, Gola JM.

J Chem Inf Comput Sci. 2003 May-Jun;43(3):837-41.

PMID:
12767141
13.

Prediction of solubility parameters using partial least square regression.

Tantishaiyakul V, Worakul N, Wongpoowarak W.

Int J Pharm. 2006 Nov 15;325(1-2):8-14. Epub 2006 Jun 9.

PMID:
16839717
14.

Prediction of the aqueous solubility of benzylamine salts using QSPR model.

Tantishaiyakul V.

J Pharm Biomed Anal. 2005 Feb 23;37(2):411-5.

PMID:
15708687
15.

Why are some properties more difficult to predict than others? A study of QSPR models of solubility, melting point, and Log P.

Hughes LD, Palmer DS, Nigsch F, Mitchell JB.

J Chem Inf Model. 2008 Jan;48(1):220-32. doi: 10.1021/ci700307p. Epub 2008 Jan 11.

PMID:
18186622
16.

Estimation of water solubility from atom-type electrotopological state indices.

Huuskonen J.

Environ Toxicol Chem. 2001 Mar;20(3):491-7.

PMID:
11349848
17.

Prediction of pH-dependent aqueous solubility of druglike molecules.

Hansen NT, Kouskoumvekaki I, Jørgensen FS, Brunak S, Jónsdóttir SO.

J Chem Inf Model. 2006 Nov-Dec;46(6):2601-9.

PMID:
17125200
18.

Prediction of aqueous solubility of organic compounds using a quantitative structure-property relationship.

Chen XQ, Cho SJ, Li Y, Venkatesh S.

J Pharm Sci. 2002 Aug;91(8):1838-52.

PMID:
12115811
19.

Estimating the domain of applicability for machine learning QSAR models: a study on aqueous solubility of drug discovery molecules.

Schroeter TS, Schwaighofer A, Mika S, Ter Laak A, Suelzle D, Ganzer U, Heinrich N, Müller KR.

J Comput Aided Mol Des. 2007 Dec;21(12):651-64. Epub 2007 Dec 1.

PMID:
18060505
20.

Prediction of aqueous solubility for a diverse set of organic compounds based on atom-type electrotopological state indices.

Huuskonen J, Rantanen J, Livingstone D.

Eur J Med Chem. 2000 Dec;35(12):1081-8.

PMID:
11248406
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