QikProp References

1.

Duffy, E. M.; Jorgensen, W. L. Prediction of Properties from Simulations: Free Energies of Solvation in Hexadecane, Octanol, and Water. J. Am. Chem. Soc. 2000, 122, 2878-2888.

2.

Jorgensen, W. L.; Duffy, E. M. Prediction of Drug Solubility from Monte Carlo Simulations. Bioorg. Med. Chem. Lett. 2000, 10, 1155-1158.

3.

Lipinski, C. A.; Lombardo, F.; Dominy, B. W.; Feeney, P. J. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings, Adv. Drug Delivery Rev. 2001, 46, 3-26.

4.

Jorgensen, W. L.; Duffy, E. M. Prediction of Drug Solubility from Structure. Adv. Drug Delivery Rev. 2002, 54, 355-366.

5.

Colmenarejo, G.; Alvarez-Pedraglio, A.; Lavandera, J.-L. Cheminformatic Models To Predict Binding Affinities to Human Serum Albumin. J. Med. Chem. 2001, 44, 4370-4378.

6.

Abraham, M. H.; Andonian-Haftvan, J.; Whiting, G. S.; Leo, A.; Taft, R. S. J. Chem. Soc. Perkin Trans. 1994, 2, 1777-1791.

7.

Luco, J. M. Prediction of the Brain-Blood Distribution of a Large Set of Drugs from Structurally Derived Descriptors Using Partial Least-Squares (PLS) Modeling. J. Chem. Inf. Comput. Sci. 1999, 39, 396-404.

8.

Kelder J.; Grootenhuis, P. D.;Bayada, D.M.; Delbressine, L.P., Ploemen, J.P. Polar molecular surface as a dominating determinant for oral absorption and brain penetration of drugs. Pharm. Res. 1999, 16, 1514–1519.

9.

Ajay; Bemis, G. W.; Murkco, M. A. Designing Libraries with CNS Activity. J. Med. Chem., 1999, 42, 4942–4951.

10.

Yazdanian M.; Glynn, S. L.; Wright, J. L.; Hawi A. Correlating partitioning and caco-2 cell permeability of structurally diverse small molecular weight compounds. Pharm. Res. 1998, 15, 1490–1494.

11.

Irvine, J. D.; Takahashi, L.; Lockhart, K; Cheong, J.; Tolan, J. W.; Selick, H. E.; Grove, J. R. MDCK (Madin-Darby canine kidney) cells: a tool for membrane permeability screening. J. Pharm. Sci. 1999, 88, 28–33.

12.

Stenberg, P.; Norinder, U.; Luthman, K.; Artursson, P. Experimental and Computational Screening Models for the Prediction of Intestinal Drug Absorption. J. Med. Chem. 2001, 44, 1927–1937.

13.

Cavalli, A.; Poluzzi, E.; De Ponti, F.; Recanatini, M. Toward a Pharmacophore for Drugs Inducing the Long QT Syndrome: Insights from a CoMFA Study of HERG K+ Channel Blockers J. Med. Chem. 2002, 45, 3844–3853.

14.

De Ponti, F.; Poluzzi, E.; Montanaro, N. Organising evidence on QT prolongation and occurrence of Torsades de Pointes with non-antiarrhythmic drugs: a call for consensus. Eur. J. Clin. Pharmacol. 2001, 57, 185–209.

15.

Potts, R. O.; Guy, R. H. Predicting skin permeability. Pharm. Res. 1992, 9, 663–669; A predictive algorithm for skin permeability: the effects of molecular size and hydrogen bond activity. Pharm. Res. 1995, 12, 1628–1633.

16.

Exploring Qsar: Fundamentals and Applications in Chemistry and Biology; C Hansch, C.; Leo, A.; Hoekman, D. H., Eds.; Oxford University Press, 1995; p.156.

17.

Kleinbaum, D. G.; Kupper, L. L.; Muller, K. E.; Nizam, A. Applied Regression Analysis and Other Multivariable Methods. Third Edition, Duxbury Press: Pacific Grove, 1987.

18.

Miller J. C.; Miller, J. N. Statistics for Analytical Chemistry, 3rd ed.; Ellis Horwood: New York, 1993.

19.

Carhart, R. E.; Smith, D. H.; Venkataraghavan, R. Atom pairs as molecular features in structure-activity studies: definition and applications. J. Chem. Inf. Comput. Sci. 1985, 25, 64‑73.

20.

Willet, P. Chemical Similarity Searching. J. Chem. Inf. Comput. Sci. 1998, 38, 983‑996.