TY - JOUR
T1 - Structure-ADME relationship
T2 - Still a long way to go?
AU - Hou, Tingjun
AU - Wang, Junmei
PY - 2008/6
Y1 - 2008/6
N2 - Background: Theoretical models for predicting absorption, distribution, metabolism and excretion (ADME) properties play increasingly important roles in support of the drug development process. Objective: We briefly review the in silico prediction models for three important ADME properties, namely, aqueous solubility, human intestinal absorption, and oral bioavailability. Methods: Rather than giving detailed descriptions of the ADME prediction models, we focus on the discussions of the prediction accuracies of the in silico models. Results/conclusion: We find that the robustness and predictive capability of the ADME models are directly associated with the complexity of the ADME property. For the ADME properties involving complex phenomena, such as bioavailability, the in silico models usually cannot give satisfactory predictions. Moreover, the lack of large and high-quality data sets also greatly hinder the reliability of ADME predictions. While considerable progress has been achieved in ADME predictions, many challenges remain to be overcome.
AB - Background: Theoretical models for predicting absorption, distribution, metabolism and excretion (ADME) properties play increasingly important roles in support of the drug development process. Objective: We briefly review the in silico prediction models for three important ADME properties, namely, aqueous solubility, human intestinal absorption, and oral bioavailability. Methods: Rather than giving detailed descriptions of the ADME prediction models, we focus on the discussions of the prediction accuracies of the in silico models. Results/conclusion: We find that the robustness and predictive capability of the ADME models are directly associated with the complexity of the ADME property. For the ADME properties involving complex phenomena, such as bioavailability, the in silico models usually cannot give satisfactory predictions. Moreover, the lack of large and high-quality data sets also greatly hinder the reliability of ADME predictions. While considerable progress has been achieved in ADME predictions, many challenges remain to be overcome.
KW - ADME
KW - Bioavailability
KW - Intestinal absorption
KW - QSPR
KW - Solubility
UR - http://www.scopus.com/inward/record.url?scp=48949117177&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=48949117177&partnerID=8YFLogxK
U2 - 10.1517/17425255.4.6.759
DO - 10.1517/17425255.4.6.759
M3 - Review article
C2 - 18611116
AN - SCOPUS:48949117177
SN - 1742-5255
VL - 4
SP - 759
EP - 770
JO - Expert Opinion on Drug Metabolism and Toxicology
JF - Expert Opinion on Drug Metabolism and Toxicology
IS - 6
ER -