Tuesday, 3/15/2005
9:00 AM - 5:00 PM  Convention Center   33A, Oral

CINF

ADME/tox Informatics

Organized by: Osman F. Güner
 

9:00 AM

       

65

 Beyond the ADME challenge: Integration of experimental and in silico approaches
Jacques R. Chretien Marco Pintore, Nadege Piclin		 

9:30 AM

       

66

 Beyond the LFER paradigm: Harnessing atomic descriptors and artificial neural networks to predict pKa
Robert Fraczkiewicz Boyd Steere, Michael B. Bolger		 

10:00 AM

       

67

 Building a computational platform for predicting toxicity
Julie E. Penzotti Gregory A. Landrum, Santosh Putta		 

10:30 AM

       

68

 Making FDA toxicity data available to the public: FDA ToxML database for genetic toxicity
Kirk B. Arvidson Julie Mayer, Michelle L. Twaroski, R. Daniel Benz, Edwin J. Matthews, Naomi L. Kruhlak, Mitchell A. Cheeseman, Chihae Yang		 

11:00 AM

       

69

 Strategic assessment of domain applicability of QSAR models
Grace Patlewicz Chihae Yang, Glenn J. Myatt, Kevin Cross, Paul E. Blower		 

2:00 PM

       

76

 Difference in vector-based and graph-based coding for ADME prediction
Joerg K. Wegner Andreas Zell		 

2:30 PM

 PDF     

77

 Electron density derived descriptors in ADME/tox screening
N. Sukumar Curt M. Breneman, Mark J. Embrechts		 

3:00 PM

       

78

 Methods to assess diversity and quality of local neighbors in toxicity databases
Kevin P. Cross Chihae Yang, Glenn J. Myatt, Paul E. Blower		 

3:30 PM

       

79

 An approach to the interpretation of computational neural network QSAR models
Rajarshi Guha David T. Stanton, Peter C. Jurs		 

4:00 PM

       

80

 ALOGPS (http://www.vcclab.org) is a free on-line program to predict lipophilicity and aqueous solubility of chemical compounds
Igor V. Tetko Vsevolod Yu. Tanchuk		 

4:30 PM

       

81

 Oral bioavailability prediction based on expert knowledge and informatics
Paulius J. Jurgutis Donatas Zmuidinavicius, Remigijus Didziapetris, Pranas Japertas