Monday, 9/8/2003
8:00 AM - 4:35 PM  Javits Convention Center   , Oral

COMP

Computational Chemistry in Drug Discovery: Are High Information Content Calculations Better than Low Information Content Calculations?

Organized by: Jennifer L. Miller
 

8:00 AM

       

 

 Introductory Remarks
   		 

8:10 AM

       

47

 Are high information content calculations better than low information content calculations? From 2D/3D descriptors to scoring functions, pharmacophores and molecular orbitals
Alexander A. Alex James E. J. Mills, Marcel J. de Groot		 

8:35 AM

       

48

 Integrating vHTS into combinatorial library design
R.D. Clark D.S. Baker, L. Akella, F. Soltanshahi		 

9:00 AM

       

49

 Comparing computational approaches to screening library selection
Erik Evensen Hans Purkey, Ken Lind, Erin K. Bradley		 

9:25 AM

       

50

 Assessing the effect of library design choices on model performance
Kiko Aumond Hans Wolters, Jennifer L. Miller		 

9:50 AM

       

 

 Intermission
   		 

10:00 AM

       

51

 HTSview: Software which leads to lead ideas
Marcus Gastreich Marc Zimmermann, Sally Ann Hindle, Thorsten Naumann, Hans Matter, Gerhard Hessler, Karl-Heinz Baringhaus, Christian Lemmen, Matthias Rarey		 

10:25 AM

       

52

 Probing information content in QSAR analyses using the signature molecular descriptor
Jean-Loup Faulon  		 

10:50 AM

       

53

 Modeling the mu-opiod receptor affinity of synthetic 8-aminocyclazocine analogues using TAE, PEST and PAD descriptors and machine-learning methods
Lingling Shen Curt M Breneman, N Sukumar, Mark P. Wentland, Mark J. Embrechts		 

11:15 AM

       

54

 Fleshing-out pharmacophores with volume rendering of molecular charge densities and hyperwall visualization technology
Preston J. MacDougall Christopher E. Henze		 

11:40 AM

       

 

 Lunch Break
   		 

1:30 PM

       

60

 Merging tethered binding data and informative descriptor analysis to identify potential sites of small molecule binding
Erin K. Bradley Erik Evensen, Hans Purkey, Ken Lind, Andrew C. Braisted, Michelle R. Arkin		 

1:55 PM

       

61

 Enrichment factors in molecular docking: Common misconceptions
Anton Filikov  		 

2:20 PM

       

62

 Paper Withdrawn
   		 

2:45 PM

       

 

 Intermission
   		 

2:55 PM

       

63

 Molecular dynamics simulations studies on human coagulation factor Va
Tivadar Orban Valentin Gogonea, Michael Kalafatis		 

3:20 PM

       

64

 Lead optimization: using MD to improve potency and selectivity in PTP-1B inhibitors
Christopher I. Bayly Cheuk K. Lau, J.Y. Gauthier, Chun Li, Michel Thérien, Ernest Asante-Appiah, W Cromlish, Yves Boie, Farnaz Forghani, S Desmarais, Qingping Wang, K Skorey, D Waddleton, Paul Payette, C Ramachandran, B Kennedy, Giovana Scapin		 

3:45 PM

       

65

 COSMO-RS: A novel bridge from quantum chemistry to fluid phase thermodynamics
Andreas Klamt  		 

4:10 PM

       

66

 First Principles calculation of drug solubility, partitioning, and pKa with DFT/COSMOtherm: Getting insight, not just numbers
Andreas Klamt  		 

4:35 PM

       

67

 Paper Withdrawn