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Items: 1 to 20 of 94

1.

In silico solid state perturbation for solubility improvement.

Briggner LE, Kloo L, Rosdahl J, Svensson PH.

ChemMedChem. 2014 Apr;9(4):724-6. doi: 10.1002/cmdc.201300454. Epub 2014 Feb 6.

PMID:
24504569
2.

Molecular characteristics for solid-state limited solubility.

Wassvik CM, Holmén AG, Draheim R, Artursson P, Bergström CA.

J Med Chem. 2008 May 22;51(10):3035-9. doi: 10.1021/jm701587d. Epub 2008 Apr 9.

PMID:
18396854
3.

In silico predictions of gastrointestinal drug absorption in pharmaceutical product development: application of the mechanistic absorption model GI-Sim.

Sjögren E, Westergren J, Grant I, Hanisch G, Lindfors L, Lennernäs H, Abrahamsson B, Tannergren C.

Eur J Pharm Sci. 2013 Jul 16;49(4):679-98. doi: 10.1016/j.ejps.2013.05.019. Epub 2013 May 29.

PMID:
23727464
4.

Toward in silico prediction of glass-forming ability from molecular structure alone: a screening tool in early drug development.

Mahlin D, Ponnambalam S, Höckerfelt MH, Bergström CA.

Mol Pharm. 2011 Apr 4;8(2):498-506. doi: 10.1021/mp100339c. Epub 2011 Mar 18.

PMID:
21344945
5.

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
6.

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
7.

Contribution of solid-state properties to the aqueous solubility of drugs.

Wassvik CM, Holmén AG, Bergström CA, Zamora I, Artursson P.

Eur J Pharm Sci. 2006 Nov;29(3-4):294-305. Epub 2006 Jun 7.

PMID:
16949802
8.

In silico prediction of aqueous solubility: a multimodel protocol based on chemical similarity.

Chevillard F, Lagorce D, Reynès C, Villoutreix BO, Vayer P, Miteva MA.

Mol Pharm. 2012 Nov 5;9(11):3127-35. doi: 10.1021/mp300234q. Epub 2012 Oct 25.

PMID:
23072744
9.

Toward Fully in Silico Melting Point Prediction Using Molecular Simulations.

Zhang Y, Maginn EJ.

J Chem Theory Comput. 2013 Mar 12;9(3):1592-9. doi: 10.1021/ct301095j. Epub 2013 Feb 19.

PMID:
26587620
10.

One- to four-dimensional kernels for virtual screening and the prediction of physical, chemical, and biological properties.

Azencott CA, Ksikes A, Swamidass SJ, Chen JH, Ralaivola L, Baldi P.

J Chem Inf Model. 2007 May-Jun;47(3):965-74. Epub 2007 Mar 6.

PMID:
17338509
11.

An interesting relationship between drug absorption and melting point.

Chu KA, Yalkowsky SH.

Int J Pharm. 2009 May 21;373(1-2):24-40. doi: 10.1016/j.ijpharm.2009.01.026. Epub 2009 Feb 12.

PMID:
19429285
12.

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
13.

Preparation and characterization of a novel polymorph of indiplon, Form α.

Xu L, Wang J, Xiao B, Yang J, Liu Y, Huang R.

Bioorg Med Chem Lett. 2012 Jan 15;22(2):963-8. doi: 10.1016/j.bmcl.2011.12.013. Epub 2011 Dec 9.

PMID:
22209207
14.

Predicting intrinsic aqueous solubility by a thermodynamic cycle.

Palmer DS, Llinàs A, Morao I, Day GM, Goodman JM, Glen RC, Mitchell JB.

Mol Pharm. 2008 Mar-Apr;5(2):266-79. doi: 10.1021/mp7000878. Epub 2008 Feb 22.

PMID:
18290628
15.

Improvement in Aqueous Solubility of Retinoic Acid Receptor (RAR) Agonists by Bending the Molecular Structure.

Hiramatsu M, Ichikawa Y, Tomoshige S, Makishima M, Muranaka A, Uchiyama M, Yamaguchi T, Hashimoto Y, Ishikawa M.

Chem Asian J. 2016 Aug 5;11(15):2210-7. doi: 10.1002/asia.201600744. Epub 2016 Jul 20.

PMID:
27378357
16.

Four 2-amino-6-aryl-4-methoxy-11H-pyrimido[4,5-b][1,4]benzodiazepines: similar molecular structures but different crystal structures.

Rodríguez R, Cobo J, Nogueras M, Low JN, Glidewell C.

Acta Crystallogr C. 2008 Dec;64(Pt 12):o643-8. doi: 10.1107/S010827010803669X. Epub 2008 Nov 22.

PMID:
19057076
17.

Structural determinants of benzodiazepinedione/peptide-based p53-HDM2 inhibitors using 3D-QSAR, docking and molecular dynamics.

Wang F, Li Y, Ma Z, Wang X, Wang Y.

J Mol Model. 2012 Jan;18(1):295-306. doi: 10.1007/s00894-011-1041-4. Epub 2011 Apr 27.

PMID:
21523548
18.

Use of a glutaric acid cocrystal to improve oral bioavailability of a low solubility API.

McNamara DP, Childs SL, Giordano J, Iarriccio A, Cassidy J, Shet MS, Mannion R, O'Donnell E, Park A.

Pharm Res. 2006 Aug;23(8):1888-97.

PMID:
16832611
19.
20.

Purely in silico BCS classification: science based quality standards for the world's drugs.

Dahan A, Wolk O, Kim YH, Ramachandran C, Crippen GM, Takagi T, Bermejo M, Amidon GL.

Mol Pharm. 2013 Nov 4;10(11):4378-90. doi: 10.1021/mp400485k. Epub 2013 Oct 23.

PMID:
24094040
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