Subject: ANNC: pKa Prediction Workshop

From: Schrodinger Info account <[email-masked]>
Date: Thu, 16 Dec 1999 12:53:26 -0800 (PST)

Schrodinger is pleased to announce a one-day workshop on "pKa Prediction 
for Real-World Problems" on February 2, 2000, in Philadelphia, PA.

Abstract

Acidity and basicity have profound effects upon chemical and physical
properties. In the drug discovery process, pKa estimation plays an important
role in predicting absorption, distribution, metabolism, and excretion (ADME)
properties of medicinal compounds. 

The first-principles based pKa Predictor in Jaguar was developed to provide
accurate predictions of pKa while explicitly addressing conformational 
effects. It also handles multiple protonation states in a systematic fashion. 

The seminar will illustrate the synergy among four of Schrodinger's key 
software products: Maestro, MacroModel, Jaguar, and the pKa Predictor itself. 
The morning session will propose general computational strategies, explain 
how to generate conformers with MacroModel and to predict pKa with Jaguar. 
The afternoon session will feature real-world case studies illustrating step-
by-step problem solving techniques for a range of intriguing problems. 

For more information, or to register, please see http://www.schrodinger.com.
If you have any questions or comments, please contact Dr. Bill Glauser at 
Schrodinger [email: [email-masked], phone: +1 610 869-0578].