ADME models

Narayanan R and Gunturi SB. In silico ADME modelling prediction models for blood-brain barrier permeation using a systematic variable selection method. Bioorg Med Chem 2005 13 3017-28. 

Another assessment of drug-likeness is afforded by Jorgensen s Qikprop family of ADME models [36]. In addition to the individual predictions, Jorgensen has proposed a rule-of-three. This proposes that a successful drug will have predicted... 

Many advances have been made in computational ADME modeling. For many ADME properties, models now exist which provide reasonably good predictive quality and can be deployed to aid medicinal chemists in drug discovery projects. 

ADME models Structural biology Parallel synthesis Medicinal chemistry... 

Global ADME Models for Intestinal Absorption and Protein Binding... 

This section will provide an overview on ADME models from our group to illustrate our approach for building predictive models on structurally diverse training sets. Datasets for intestinal human absorption and human serum albumin binding are discussed, while models for other relevant ADME properties have also been obtained. Those models, however, do not stand alone but are used in combination with those models tailored for affinity and selectivity in the frame of multidimensional lead optimization. 

Wishart, D.S. Improving early drug discovery through ADME modelling an overview. Drugs R. D. 2007, 8, 349-62. 

Grass, G.M., Sinko, P.J. Effect of diverse datasets on the predictive capability of ADME models in drug discovery. Drug Discov. Today 2001, 6, S54-61. 

In Silico ADME Modeling 3 Computational Models to Predict Human Intestinal Absorption Using Sphere Exclusion and kNN QSARMethods. QSAR Combinatorial Science, 5, 653-668. 

Gunturi, S.B., Narayanan, R. and Khandelwal, A. (2006) In silico ADME modelling 2 Computational models to predict human serum albumin binding affinity using ant colony systems. Bioorganic and Medicinal Chemistry, 14, 4118 129. 

Figure 31 Comparison between the experimental RTD curve for the catalytic packing MULTIPAK (dc = 0.1 m), the ADM model, and the PDE model.

It has to be pointed out that prediction failures of general ADME models are often related to two major sources namely the quality of experimental data used to derive the model and the interpretation of the final model. These problems are discussed in depth by Stouch et al. (2003). Some models fail as they were built from data collected from different sources and laboratories. Although this might work for some robust standardized ADME assay, it could produce incomparable data for others. Such problems have been reported for example for Caco-2 assays from different laboratories. Even if the experimental... 

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