ADME prediction

Lombardo F, Gifford E and Shalaeva MY. In silico ADME prediction data, models, facts and myths. Mini Rev Med Chem 2003 3 861-75. 

Musings on ADME predictions and structure-activity relations. Chem. Biodivers. 2005, 2,1411-1427. 

Goodford, P. J. The basic principles of GRID. In Molecular Interaction Fields Application in Drug Discovery and ADME Prediction (Methods and Principles in Medicinal Chemistry), Cruciani, G., Mannhold, R. Kubinyi, H., Folkers, G. 

Goodford P (2006) In Cruciani G, Mannhold R, Kubinyi H, Folkers G (eds) Molecular interaction fields applications in drug discovery and ADME prediction. Wiley, New York, p 3... 

Absorption maximum wavelengths, correlation equations for, 20 508t Absorption, metabolism, distribution, and excretion (ADME), predicting using diversity analysis, 6 18 Absorption properties, of sutures,... 

Calculation of ADME predictions is now routine and often high throughput. However, unlike many published studies in which calculated properties are validated with experimental data for a diverse collection of molecules, for virtual small-molecule libraries, there are usually no physical data to validate the predictions. Often, the molecules that are the subject of calculation are dissimilar to those molecules used to develop prediction tools. As a result, one is usually looking for trends in the prediction as a function of the selection of specific diversity reagents around a common core or scaffold. Thus, it is important to consider predicted molecular properties with care and to interpret the results with the proper level of expectation. 

Froehlich, H., Wegner, J.K., Sieker, F. and Zell, A. (2006) Kernel functions for attributed molecular graphs - a new similarity-based approach to ADME prediction in classification and regression. QSAR Combinatorial Science, 25, 317-326. 

Before concluding on the area of ADME prediction, we should mention at least three models described earlier in this book, which can be considered as ADME property predictions, i.e., the pKa and pKh calculation, the ogKow prediction models, either by direct COSMO-RS thermodynamic or by using the cr-moment approach, and the model for membrane partition coefficients as published in a diploma thesis [126], although this is not readily available as a software. 

Before considering several new and exciting applications of COS-MO-RS in drug design, we will discuss some important computational aspects for the application of COSMO-RS in ADME prediction and drug design, and some special methods and software developed to overcome the computational bottleneck. 

F. Lombardo, E. Gifford, M.Y. Shalaeva, In Silico ADME Prediction Data, Models, Facts and Myths, Mini-Rev. Med. Chem. 2003, 3, 861-875. 

I 70 Progress in ADME Prediction Using GRID-Molecular Interaction Fields... 

I 70 Progress in ADME Prediction Using GRID-Molecular Interaction Fields Table 10.6. CYP2C18 substrates. The experimentally determined site of metabolism. 

Cruciani G. Molecular interaction fields. In Applications in Drug Discovery and ADME Prediction. Mannhold R, Kubinyi H, Folker G, eds. 2005. Wiley-VCH, Weinheim, Germany. 

LION Bioscience—providerof iDEA, a modular ADME predictive system. The absorption module predicts Caco-2 cell permeation, and performs dose-response modeling of the oral absorption. The metabolism module predicts first-pass effects and models metabolic parameters. Future modules are planned for distribution and elimination (124). 

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