In silico prediction of ADMET properties: how far have we come?

Abstract

There have been considerable advances in the last few years in both the quantity and the quality of in silico ADMET property predictions. Most ADMET properties are now computable, and the accuracy of some of the software predictions for physicochemical properties in particular is close to that of measured data. There is, however, universal agreement that more good experimental ADMET data are needed for use in in silico model development, for models are only as good as the data on which they are based. Many data remain confidential but it is to be hoped that, with projects such as the Vitic toxicity database, being developed by Lhasa Limited, pharmaceutical companies will be prepared to release data to an ‘honest broker’ on a confidential basis, so that better in silico models can be developed. Incorporation of calculated ADMET properties into drug discovery and development is a multi-factorial problem and really needs a multi-factorial solution. Some progress is being made in this direction and it is hoped that within the foreseeable future software will be available for this purpose.