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Items: 1 to 20 of 266

1.

In silico prediction of ionization constants of drugs.

Lee PH, Ayyampalayam SN, Carreira LA, Shalaeva M, Bhattachar S, Coselmon R, Poole S, Gifford E, Lombardo F.

Mol Pharm. 2007 Jul-Aug;4(4):498-512. Epub 2007 Jul 13.

PMID:
17629304
2.

New and original pKa prediction method using grid molecular interaction fields.

Milletti F, Storchi L, Sforna G, Cruciani G.

J Chem Inf Model. 2007 Nov-Dec;47(6):2172-81. Epub 2007 Oct 2.

PMID:
17910431
3.

In silico pKa prediction and ADME profiling.

Cruciani G, Milletti F, Storchi L, Sforna G, Goracci L.

Chem Biodivers. 2009 Nov;6(11):1812-21. doi: 10.1002/cbdv.200900153.

PMID:
19937818
4.

Estimation of pKa for druglike compounds using semiempirical and information-based descriptors.

Jelfs S, Ertl P, Selzer P.

J Chem Inf Model. 2007 Mar-Apr;47(2):450-9.

PMID:
17381168
5.

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
6.
7.

Large-scale evaluation of log P predictors: local corrections may compensate insufficient accuracy and need of experimentally testing every other compound.

Tetko IV, Poda GI, Ostermann C, Mannhold R.

Chem Biodivers. 2009 Nov;6(11):1837-44. doi: 10.1002/cbdv.200900075.

PMID:
19937825
8.

Computational models to assign biopharmaceutics drug disposition classification from molecular structure.

Khandelwal A, Bahadduri PM, Chang C, Polli JE, Swaan PW, Ekins S.

Pharm Res. 2007 Dec;24(12):2249-62. Epub 2007 Sep 11.

PMID:
17846869
9.

Physicochemical profiling (solubility, permeability and charge state).

Avdeef A.

Curr Top Med Chem. 2001 Sep;1(4):277-351. Review.

PMID:
11899112
10.

Calculating physical properties of organic compounds for environmental modeling from molecular structure.

Hilal SH, Saravanaraj AN, Whiteside T, Carreira LA.

J Comput Aided Mol Des. 2007 Dec;21(12):693-708. Epub 2007 Nov 8.

PMID:
17989931
11.

Development and validation of in silico models for estimating drug preformulation risk in PEG400/water and Tween80/water systems.

Crivori P, Morelli A, Pezzetta D, Rocchetti M, Poggesi I.

Eur J Pharm Sci. 2007 Nov;32(3):169-81. Epub 2007 Aug 21.

PMID:
17714921
12.

A computational model for the prediction of aqueous solubility that includes crystal packing, intrinsic solubility, and ionization effects.

Johnson SR, Chen XQ, Murphy D, Gudmundsson O.

Mol Pharm. 2007 Jul-Aug;4(4):513-23. Epub 2007 Jun 1.

PMID:
17539661
13.

Solubility prediction of drugs in water-cosolvent mixtures using Abraham solvation parameters.

Jouyban A, Soltanpour Sh, Soltani S, Chan HK, Acree WE.

J Pharm Pharm Sci. 2007;10(3):263-77.

14.

Predicting blood-brain barrier penetration of drugs using an artificial neural network.

Fu XC, Wang GP, Liang WQ, Yu QS.

Pharmazie. 2004 Feb;59(2):126-30.

PMID:
15025181
15.
16.

Computational determination of aqueous pKa values of protonated benzimidazoles (part 1).

Brown TN, Mora-Diez N.

J Phys Chem B. 2006 May 11;110(18):9270-9.

PMID:
16671744
17.

Computational determination of aqueous pKa values of protonated benzimidazoles (Part 2).

Brown TN, Mora-Diez N.

J Phys Chem B. 2006 Oct 19;110(41):20546-54.

PMID:
17034242
18.

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
19.
20.

Toward automated biochemotype annotation for large compound libraries.

Chen X, Liang Y, Xu J.

Mol Divers. 2006 Aug;10(3):495-509. Epub 2006 Sep 12.

PMID:
16967195

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