title: Cheminformatics aspects of high throughput screening: from robots to models: symposium summary.
abstract: The "Cheminformatics aspects of high throughput screening (HTS): from robots to models" symposium was part of the computers in chemistry technical program at the American Chemical Society National Meeting in Denver, Colorado during the fall of 2011. This symposium brought together researchers from high throughput screening centers and molecular modelers from academia and industry to discuss the integration of currently available high throughput screening data and assays with computational analysis. The topics discussed at this symposium covered the data-infrastructure at various academic, hospital, and National Institutes of Health-funded high throughput screening centers, the cheminformatics and molecular modeling methods used in real world examples to guide screening and hit-finding, and how academic and non-profit organizations can benefit from current high throughput screening cheminformatics resources. Specifically, this article also covers the remarks and discussions in the open panel discussion of the symposium and summarizes the following talks on "Accurate Kinase virtual screening: biochemical, cellular and selectivity", "Selective, privileged and promiscuous chemical patterns in high-throughput screening" and "Visualizing and exploring relationships among HTS hits using network graphs".
authors: Graduate Institute of Biomedical Electronics and Bioinformatics, National Taiwan University, Taipei 106, Taiwan. yjtseng@csie.ntu.edu.tw
authors: Y
authors: Y
authors: Jane Tseng
authors: Eric
authors: E
authors: Martin
authors: Cristian
authors: C
authors: G Bologa
authors: Anang A
authors: AA
authors: Shelat
mesh_terms: D003120:Colorado; D019295:Computational Biology; D015195:Drug Design; D057166:High-Throughput Screening Assays; D006801:Humans; D008956:Models, Chemical; D014481:United States
references: J Med Chem. 2010 Apr 8;53(7):2719-40
references: 20131845
references: Nat Chem Biol. 2009 Aug;5(8):581-3
references: 19561620
references: J Med Chem. 2005 May 5;48(9):3182-93
references: 15857124
references: J Med Chem. 1999 Jul 29;42(15):2887-900
references: 10425098
references: Chem Biodivers. 2009 Nov;6(11):1875-86
references: 19937822
references: Eur J Med Chem. 2009 Mar;44(3):1128-34
references: 18692938
references: Drug Discov Today. 2003 Jan 15;8(2):86-96
references: 12565011
references: J Med Chem. 1996 Jul 19;39(15):2887-93
references: 8709122
references: J Med Chem. 2003 Sep 25;46(20):4265-72
references: 13678405
references: J Chem Inf Model. 2007 Mar-Apr;47(2):325-36
references: 17286395
references: Bioinformatics. 2011 Feb 1;27(3):431-2
references: 21149340
references: J Chem Inf Model. 2011 Aug 22;51(8):1942-56
references: 21667971
references: J Am Chem Soc. 2005 Jan 12;127(1):217-24
references: 15631471
references: J Comput Aided Mol Des. 2007 Jan-Mar;21(1-3):139-44
references: 17340041
references: Nat Chem Biol. 2006 Apr;2(4):207-12
references: 16520733
references: J Chem Inf Model. 2008 Apr;48(4):861-72
references: 18380449
references: Curr Opin Chem Biol. 2010 Jun;14(3):315-24
references: 20417149
references: J Chem Inf Model. 2007 Jan-Feb;47(1):47-58
references: 17238248
references: Chem Res Toxicol. 2007 Dec;20(12):1752-9
references: 18001056
references: J Chem Inf Model. 2012 Jan 23;52(1):156-70
references: 22133092
references: Nature. 2010 May 20;465(7296):311-5
references: 20485428
references: J Med Chem. 2006 Nov 16;49(23):6672-82
references: 17154498
references: J Med Chem. 2010 Jan 14;53(1):37-51
references: 19908840