| CINF | Monday, 11 September 2006 | ||
8:00 PM-10:00 PM Moscone Center -- Hall D, Sci-Mix | |||
Sci-Mix | |||
| Organizer, Presiding: | Terry Wright | ||
| 49 | Paper Withdrawn | ||
| 50 | A procedure for modeling induced fit effects in receptor-ligand complexes Florian Raubacher | ||
| 51 | Addressing the speed/accuracy dilemma of the virtual screening process Pascal Bonnet, Eric Arnoult, Christophe Meyer | ||
| 52 | eHiTS_Score: A new statistically derived empirical scoring function Zsolt Zsoldos, Darryl Reid, Aniko Simon, Bashir S. Sadjad, A Peter Johnson | ||
| 53 | Fragmental QSAR model for the prediction of AMES genotoxicity Kiril Lanevskij, Pranas Japertas, Remigijus Didziapetris, Alanas Petrauskas | ||
| 54 | Identification of unique and redundant scaffolds in chemical databases Mark R. Hansen, Jason Hodges | ||
| 55 | In silico technology for identification of potentially toxic compounds in drug discovery Pranas Japertas, Alanas Petrauskas, Remigijus Didziapetris | ||
| 56 | Maximum common substructure search in focused set profiling and in library analysis Miklos Vargyas, Ferenc Csizmadia, Szabolcs Csepregi, Peter Vadasz | ||
| 57 | Mechanistic, ionization-specific model of human intestinal absorption Pranas Japertas, Alanas Petrauskas, Remigijus Didziapetris | ||
| 58 | Multivariate analysis of pyranone based HIV protease inhibitors: Cheminformatics approach Barun Bhhatarai, Rajni Garg | ||
| 59 | Normalizing ionic resonance structures Markus Sitzmann, Wolf-Dietrich Ihlenfeldt, Marc C. Nicklaus | ||
| 60 | Optimizing CoMFA setttings Shane D. Peterson, Wesley Schaal, Torbjörn Lundstedt, Anders Karlén | ||
| 61 | Prediction of hERG liability using a novel approach Max Leong | ||
| 62 | Predictive data mining system to build models based on customized training sets and adding knowledge Guangyu Sun, Chihae Yang, Kevin P. Cross, Jared Archer | ||
| 63 | Quantitative structure and activity relationships study on the Ah receptor binding affinities of polybrominated diphenyl ethers using a support vector machine Gang Zheng, Man Xiao, Xiaohua Lu | ||
| 64 | Quantum mechanical energy-based screening of combinatorially generated library of tautomers Maciej Haranczyk, Maciej Gutowski | ||
| 65 | R-NN curves: A method for diversity analysis and cluster identification Rajarshi Guha, Debojyoti Dutta, Peter C. Jurs, Ting Chen | ||
| 66 | Sources of information on chemical industry statistics for chemical engineering students Bing Wang | ||
| 67 | Standardizer: Molecular cosmetics for cheminformatics György Pirok, Nóra Máté, István Cseh, Szilárd Dóránt, Péter Kovács, Szabolcs Csepregi, Ferenc Csizmadia | ||
| 68 | Studying the effects of individual interaction energies in a variety of protein-ligand complexes Sally Mardikian, Valerie J. Gillet, Richard M. Jackson, David R. Westhead | ||
| 69 | Understanding stereoselectivity: Molecular modeling to inform organic synthesis Robert S. Paton, Jonathan M. Goodman | ||
| 70 | ZINC: Molecular representation is important for virtual screening John J Irwin, Brian K. Shoichet | ||
Symposium Grid -- Division of Chemical Information -- Session Listing
The 232nd ACS National Meeting, San Francisco, CA, September 10-14, 2006