June 13 - 15, Banff, Alberta, Canada,
CSPS 5th Annual Symposium on Pharmaceutical Sciences

Accurate Prediction of Aqueous Solubility

Daria Jouravleva, Robert DeWitte, Ed Kolovanov

Abstract

For a potential drug to be effective orally, it must dissolve in an aqueous environment and be absorbed by the body. Aqueous drug solubility is the single largest factor driving passive human absorption via the gastrointestinal tract. Accurate prediction of aqueous solubility has been a long-sought-after goal among computational chemists: knowledge of a compound's solubility is essential for practical experimental reasons and to assess the possibility of passive gastrointestinal absorption.

In this paper we describe the algorithm used at Advanced Chemistry Development (ACD) to produce a global method for the accurate prediction of aqueous solubility. Furthermore, we apply this software to a number of chemical datasets with experimentally available solubility data to validate this computational tool.

Methodology and the software tool available from ACD allow evaluation of the aqueous solubility of a potential drug candidate at the early stages of the development process, prior to any analytical or synthetic work. Observed accuracy of prediction allows researchers to reveal the insoluble compounds within the libraries or synthetic sets and to eliminate them from further high-throughput screening processes.

The newly developed software product makes ACD's highly accurate solubility prediction technology available to every medicinal and combinatorial chemist in a simple and intuitive desktop interface or through your company's informatics infrastructure.

Download the poster in PDF format (828 Kb).