April 7-11, Orlando, FL, USA, ACS Spring 2002

Using ADME Properties with SciFinder

Robert DeWitte, Daria Jouravleva, Robin Martin, and Eduard Kolovanov (Advanced Chemistry Development),
Cheryl Miller, Eva Hedrick, and Kurt Zielenbach (Chemical Abstract Service)

Abstract

In the last several years, biological chemists have begun to apply physical criteria when selecting compounds for evaluation. By avoiding compounds with extremely high (or low) lipophilicity, and low solubility, for example, chemists hope to focus their investigations on compounds that are more likely to be successfully absorbed by passive processes. Recently, Chemical Abstracts Service and Advanced Chemistry Development have collaborated to make predicted physical properties available for over twelve million organic substances in the CAS Registry database. This talk will explain how these predicted properties are computed, and how the user may use them in conjunction with SciFinder to narrow queries to compounds with suitable physical properties.

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