COMPThursday, August 20, 2009

8:30 AM-11:40 AM Walter E. Washington Convention Center -- 147A, Oral
Drug Discovery
Organizer:Irache Visiers
Presiding:Yufeng J. Tseng
8:30 AMA computational workflow to identify and validate the druggable allosteric binding sites
Xiang S. Wang, Rima Hajjo, Alexander Tropsha
9:00 AMSKATE: Decoupling systematic sampling from scoring to achieve more accurate docking
Jianwen A Feng, Garland R. Marshall
9:30 AMStaying in the loop: Innovations in loop modeling at ligand binding sites
Carolyn A. Weigelt, Karen A. Rossi, Akbar Nayeem, Stanley R. Krystek Jr.
10:00 AMIntermission
10:10 AMSynthetically accessible compounds from giant virtual chemistry spaces
Christian Lemmen, Carsten Detering, Marcus Gastreich, Holger Claußen
10:40 AMUsing quantitative high-throughput screening (qHTS) results as biological descriptors to assist quantitative structure activity relationship (QSAR) modeling of rat acute toxicity
Hao Zhu, Alexander Sedykh, Fred A. Wright, Ivan Rusyn, Alexander Tropsha
11:10 AMUtilizing structure-based design to discover a potent, selective, in vivo active PDE10A inhibitor lead series for the treatment of schizophrenia
Xinjun Hou, Christopher J Helal, Zhijun Kang, Jay Pandit, Eric Marr, Kimberly F. Fennell, Lois Chenard, Carol Fox, Christopher J Schmidt, Robert D. Williams, Douglas Chapin, Judy Siuciak, Lorraine Lebel, Frank Menniti, Julia Cianfrogna, Kari Schmidt, Fred Nelson, Spiros Liras

Previous Session -- Drug Discovery

Symposium Grid -- Division of Computers in Chemistry -- Session Listing

The 238th ACS National Meeting, Washington, DC, August 16-20, 2009