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This chapter is adapted in part with permission from Simone Sciabola et al. (2008) / Chem Info Model 48, 1851-1867. Copyright 2008 American Chemical Society. [Pg.107]

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Figure 17 Comparison of PM3(tm)- and MP2-predioted metal-ligand multiple bond lengths for PM3(tm) semi-empirical Hamiltonian and the MP2 perturbation theory method. Reprinted with permission from Cundari, T. R. Deng, J. PM3(tm) Analysis of Transition Metal Complexes J. Chem. Info. Comput Sci. 1999, 39, 376-381. 1999 American Chemical Society. Figure 17 Comparison of PM3(tm)- and MP2-predioted metal-ligand multiple bond lengths for PM3(tm) semi-empirical Hamiltonian and the MP2 perturbation theory method. Reprinted with permission from Cundari, T. R. Deng, J. PM3(tm) Analysis of Transition Metal Complexes J. Chem. Info. Comput Sci. 1999, 39, 376-381. 1999 American Chemical Society.
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Hughes LD, Palmer DS, Nigsch F, et al. Why are some properties more difficult to predict than others A study of QSPR models of solubility, melting point, and log P. J Chem Info Model 2008 48 220-232. [Pg.18]

Song M, Clark M. Development and evaluation of an in silico model for hERG binding. J Chem Info Model 2006 46 392- t00. [Pg.18]

Smith RD, Dunbar JB, Jr, Ung PM, et al. CSAR benchmark exercise of 2010 Combined evaluation across all submitted scoring functions. J Chem Info Model 201T,51 2115-2131. [Pg.18]

Hou TJ, Xia K, Zhang W, et al. ADME evaluation in drug diseovery. 4. Prediction of aqueous solubility based on atom contribution approach. J Chem Info Model 2004 44 266-275. [Pg.19]

Huuskonen J. Estimation of aqueous solubUity for a diverse set of organic compormds based on molecular topology. J Chem Info Model 2000 40 773-777. [Pg.19]

Huuskonen J, Salo M, Taskinen J. Aqueous solubdity predietion of drugs based on molee-ular topology and neural network modeling. J Chem Info Model 1998 38 450-456. [Pg.19]

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Elinas A, Glen RC, Goodman JM. Solubility challenge Can you predict solubilities of 32 moleeules using a database of 100 rehable measurements J Chem Info Model 2008 48 1289-1303. [Pg.19]

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See also in sourсe #XX -- [ Pg.360 ]

See also in sourсe #XX -- [ Pg.360 ]




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