Subject: ANNC: Schrodinger releases ADME prediction software

From: Schrodinger Info account <[email-masked]>
Date: Wed, 14 Jun 2000 20:24:11 -0700 (PDT)

Dear Colleague,

We would like to introduce you to QikProp, a new property prediction
program, recently developed by Professor William Jorgensen at Yale
University.  QikProp represents an integrated, comprehensive product
specifically focused upon drug discovery that extends and complements
existing methods (see E.M. Duffy, W.L. Jorgensen,
J. Am. Chem.Soc. 2000, 122, 2878-2888; W.L. Jorgensen, E.M. Duffy,
Bioorg. & Med. Chem. Let. 2000, 10 (11), 1155-1158).

QikProp provides fast predictions (10,000 molecules/hour) for
seventeen physically significant descriptors and seven
pharmaceutically relevant properties useful in predicting ADME
(adsorption, distribution, metabolism, and excretion) characteristics
of drug candidates. To our knowledge, QikProp is the only currently
available property prediction program that determines Caco-2
permeability and blood-brain barrier permeability.

QikProp's use of whole-molecule descriptors that have a
straightforward physical interpretation (as opposed to fragment-based
descriptors) could provide a useful pathway for medicinal chemists to
modify ADME properties. QikProp has been thoroughly evaluated at many
major pharmaceutical companies and found to be extremely useful in the
context of both high-throughput library screening and lead
optimization.

Contact us today to receive your free evaluation copy of QikProp!

For more information, please visit http://www.schrodinger.com, or
contact [email-masked].