2006
DOI: 10.1208/aapsj080104
|View full text |Cite
|
Sign up to set email alerts
|

Abstract: The computational prediction of aqueous solubility and/or human absorption has been the goal of many researchers in recent years. Such an in silico counterpart to the biopharmaceutical classifi cation system (BCS) would have great utility. This review focuses on recent developments in the computational prediction of aqueous solubility, P-glycoprotein transport, and passive absorption. We fi nd that, while great progress has been achieved, models that can reliably affect chemistry and development are still lack… Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...
2
2
1

Citation Types

1
47
0

Year Published

2007
2007
2017
2017

Publication Types

Select...
5
2

Relationship

0
7

Authors

Journals

citations
Cited by 83 publications
(48 citation statements)
references
References 116 publications
1
47
0
Order By: Relevance
“…On the other hand, more sophisticated QSPR models such as those using nonlinear statistical techniques have been proposed that rely solely on calculated molecular descriptors, without the need for the experimentally determined melting point (Palmer et al, 2007;Johnson and Zheng, 2006;Schroeter et al, 2007;Zhou et al, 2008;Huuskonen et al, 1998;Cheng and Merz, 2003;Wassvik et al, 2006;Hou et al, 2004;Bergström, 2005). Melting point is a measure of the crystal lattice energy that needs to be overcome during dissolution, hence the significance in solubility models.…”
Section: Introductionmentioning
confidence: 99%
“…On the other hand, more sophisticated QSPR models such as those using nonlinear statistical techniques have been proposed that rely solely on calculated molecular descriptors, without the need for the experimentally determined melting point (Palmer et al, 2007;Johnson and Zheng, 2006;Schroeter et al, 2007;Zhou et al, 2008;Huuskonen et al, 1998;Cheng and Merz, 2003;Wassvik et al, 2006;Hou et al, 2004;Bergström, 2005). Melting point is a measure of the crystal lattice energy that needs to be overcome during dissolution, hence the significance in solubility models.…”
Section: Introductionmentioning
confidence: 99%
“…In silico models for solubility take into account log P , melting point, crystal packing, intrinsic solubility, and ionization effects [56][57][58][59][60]. From the simple general solubility equation, to more complex models based on Monte Carlo simulations using 2D or 3D properties, and fragmental or atom-based or quantum-chemical methods have all been used to predict aqueous as well as Dimethyl sulfoxide (DMSO) solubility of compounds with fair accuracy.…”
Section: In Silicomentioning
confidence: 99%
“…For instance, using QSPR approaches and 17 diverse drug compounds, the following equation was proposed (see reviews such as [20,136,137]):…”
Section: Pk Amentioning
confidence: 99%
“…For all these factors, ionization of the molecules tends to play an important role, but this state is difficult to predict in silico [50]. Many methods have been developed and reviewed to predict solubility [137,141,142,148], permeability [144,149], and/or absorption [43,84,[150][151][152][153] (Table 2.3). In 2002, Veber et al reported the findings from a study of rat availability data, acquired by GlaxoSmithKline, for 1100 drug candidates [112].…”
Section: Pk Amentioning
confidence: 99%