Title:
(Bold)

New tools for ADMET Property Prediction

Author(s):
(Underline the presenting author)

E. Duthie, J. Szarlet, B. J. Smith

Affiliation(s):

The Walter and Eliza Hall Institute of Medical Research, Parkville VIC, Australia

Abstract:
(Your abstract must use Arial 11 font and must not exceed 1 A4 page.

There is increasing pressure in the pharmaceutical industry to reduce to number of compounds that fail in the late stages of development. Many compounds fail due to poor pharmacokinetic properties that include intestinal adsorption, metabolism, excretion, and toxicity. There exist many methods of predicting the properties of small molecules that can be used to steer the process medicinal chemistry synthesis towards compounds with the desired properties. We have assembled several methods for the prediction of aqueous solubility into a single program. This program, written in Java, is available under the GNU General Public License (GPL) system. At present, six different methods of aqueous solubility are available as pat of the program. We intend to expand the number of solubility prediction methods, and to the include methods for predicting other properties. Integral to this work is the assembly of experimental data for training and verifying the various models.

1. Smith BJ, Lawrence MC, Barbosa JA.
Substrate-Assisted Catalysis in Sialic Acid Aldolase. J Org Chem. 1999 Feb 5;64(3):945-949.

2. Smith BJ, Colman PM, Von Itzstein M, Danylec B, Varghese JN.
Analysis of inhibitor binding in influenza virus neuraminidase. Protein Sci. 2001 Apr;10(4):689-96.

3. Smith BJ, McKimm-Breshkin JL, McDonald M, Fernley RT, Varghese JN, Colman PM.
Structural studies of the resistance of influenza virus neuramindase to
inhibitors. J Med Chem. 2002 May 23;45(11):2207-12.

4. Smith BJ, Lawrence MC, Colman PM.
Modelling the structure of the fusion protein from human respiratory syncytial virus. Protein Eng. 2002 May;15(5):365-71.