#228 - Co-sponsored Sessions

ACS National Meeting
August 22-26, 2004
Philadelphia, PA

SUNDAY MORNING

CINF Co-Sponsored Symposia with COMP

Docking and Scoring
Pennsylvania Convention Center
Gregory L. Warren, Neysa Nevins, Organizers; Georgia McGaughey, Presiding
9:00   Introductory Remarks
9:05 1 Docking with water and post-docking analysis: New developments to the GOLD docking program
Jason C. Cole - Abstract
9:35 2 Identification of novel p38 MAP kinase inhibitors using new Glide docking and scoring algorithms
Thomas A. Halgren Leah L. Frye, Jeremy R. Greenwood, Robert B. Murphy, Richard A. Friesner- Abstract
10:05 3 Docking and scoring: Improvements in screening enrichment and docking accuracy
Ajay Jain - Abstract
10:35   Intermission
10:45 4 Modeling correlated protein main-chain and side-chain motions in ligand docking and screening
Leslie A. Kuhn Maria I. Zavodszky, Sameer Arora, Ming Lei, Michael F. Thorpe - Abstract
11:15 5 Docking conformationally flexible molecules with MVP
Millard H. Lambert - Abstract
11:45 6 Scoring functions: What works and what doesn't
Mark McGann - Abstract
10:35   Concluding Remarks

MONDAY MORNING

CINF Co-Sponsored Symposia with COMP

Docking and Scoring
Pennsylvania Convention Center
Georgia McGaughey, Gregory L. Warren, Organizers; Neysa Nevins, Presiding
9:00   Introductory Remarks
9:05 44 FlexX-Docking: Past, present and planned technological advancements
Christian Lemmen Sally Ann Hindle, Marcus Gastreich, Ingo Dramburg, Holger Claußen - Abstract
9:35 45 Importance of accurate docking for potency prediction
Colin McMartin- Abstract
10:05 46 Recent advances in AutoDock: Search, representation and scoring
Garrett M. Morris Ruth Huey, William Lindstrom, Chenglong Li, Yong Zhao, William E. Hart, Richard Belew, Michel F. Sanner, David S. Goodsell, Arthur J. Olson - Abstract
10:35   Intermission
10:45 47 Model systems for docking
Brian Shoichet - Abstract
11:15 48 Enhanced ligand docking and scoring with LigandFit
C. M. Venkatachalam Jeff Jiang, André Krammer, Marvin Waldman - Abstract
11:45 49 Ehits: Exhaustive flexible ligand docking with customizable scoring function tailored to protein families
Zsolt Zsoldos - Abstract
10:35   Concluding Remarks
10:35   Lunch Break

TUESDAY MORNING

CINF Co-Sponsored Symposia with COMP

3-D Visualization Technology for Teaching Chemistry
Pennsylvania Convention Center
Steven A. Fleming, Organizer
9:00   Introductory Remarks
9:10 95 Animations of intrinsic reaction coordinates for pericyclic and pseudopericyclic reactions, including valley-ridge inflection points
David M. Birney Hui Zhou, Srirangam V. Addepalli - Abstract
9:40 96 Conquer without dividing: Volume rendering of intact molecular charge densities effectively illustrates key concepts in bonding and reactivity
Preston J. MacDougall Christopher E. Henze- Abstract
10:10 97 Modeling, simulations and visualization in materials chemistry
Tahir Cagin - Abstract
10:40   Intermission
11:00 98 SymApps: A 3-D point group calculation and visualization tool
Victoria Rafalovsky Karl Nedwed, Marie Scandone, Gregory M. Banik, Deborah Kernan - Abstract
11:30 99 Mol4D: Visualization and interactivity
Jan H. Borkent - Abstract
12:00 100 VRML in the undergraduate curriculum
Clifton P. Calloway - Abstract
12:30   Lunch Break

TUESDAY MORNING

CINF Co-Sponsored Symposia with COMP

Docking and Scoring
Pennsylvania Convention Center
Gregory L. Warren, Neysa Nevins, Organizers; Georgia McGaughey, Presiding
9:00   Introductory Remarks
9:05 83 BOMB for growing and scoring protein-ligand complexes
William L. Jorgensen Julian Tirado-Rives - Abstract
9:35 84 CAPRI: Assessing protein docking algorithms in the blind structure prediction of protein-protein complexes
Joel Janin- Abstract
10:05 85 Interdependence of docking performance and scoring accuracy in virtual screening
Maria Kontoyianni Laura McClellan, Glenn Sokol - Abstract
10:35   Intermission
10:45 86 Virtual ligand screening by combined use of two grid-based docking methods, FLOG and ICM
Vladimir N. Maiorov Robert P. Sheridan - Abstract
11:15 87 Critical assessment of docking programs and scoring functions
Gregory L. Warren Webb Andrews III, Anna Maria Capelli, Brian P. Clarke, Judith M. LaLonde, Millard H. Lambert, Mika Lindvall, Neysa Nevins, Catherine E. Peishoff, Simon F. Semus, Stefan Senger, Giovanna Tedesco, Ian D Wall, James M. Woolven, Martha S. Head - Abstract
11:45 88 Improving the enrichment of high-throughput docking results using machine learning
Anthony E. Klon Meir Glick, John W. Davies - Abstract
12:15   Concluding Remarks
12:15   Lunch Break

WEDNESDAY MORNING

CINF Co-Sponsored Symposia with BTEC

Chemogenomics: What It Is And What It Is Not
Pennsylvania Convention Center
Paul Flook, Deepak Singh, Presiding
9:00   Introductory Remarks
D. Edwards
9:10 14 Portal between biological and chemical worlds: Empiricism driving drug discovery
John Overington - Abstract
9:45 15 Chemogenomics at work in the kinase gene family
Mark Namchuk- Abstract
10:20 16 Global visualization of enzyme interaction space
Michael Farnum Sergei Izrailev - Abstract
10:55 17 Using biological information to guide chemistry
David Edwards - Abstract

 

 

Publishing software