CINF Technical Program

ACS National Meeting #239
San Francisco, Spring, 2010
Convention Center Details and Logistics
 
Sun - Mon - Tue - Wed - Thu
  

Rajarshi Guha, Program Chair

Social Events
 

CINF Welcoming Reception & Scholarship for Scientific Excellence Posters Sun, Mar 21, 6:30PM, Moscone Center

Harry's Party Mon, Mar 22, 5:30PM, Palace Hotel

Graduate Student and Postdoc Reception Mon, Mar 22, 6:30PM, Moscone Center

CINF Luncheon Tue, Mar 23, 12:00PM, Moscone Center

CINF Reception Tue, Mar 23, 6:30PM, Moscone Center

Business Meetings
   

Open Meeting. CINF Division.  , 4:20PM

   

Open Meeting. Committees on Publications and Chemical Abstracts Service.  , 4:35PM

   

Sunday, March 21, 2010

Sustainable Chemical Information Education through Faculty and Librarian Partnerships

8:00 AM - 12:20 PM  Moscone Center  212 East

CINF  Oral
Section A

Organized by: Judith N. Currano, Jeremy R. Garritano
 

8:00 AM

            

 

  Introductory Remarks. 
   
 

8:05 AM

            

1

  “Chemical Information Instructor” feature: Telling the story of successful faculty-librarian partnerships in the Journal of Chemical Education. 
A. Twiss-Brooks  
 

8:35 AM

            

2

  Teaching students to use REAXYS in order to find synthetic methods for making benzylic acid from benzaldehyde. 
S. K. Cardinal W. D. Jones
 

9:05 AM

            

3

  In depth chemical information instruction in a second year organic chemistry course at Indiana University-Purdue University Indianapolis. 
E. Snajdr  
 

9:35 AM

            

4

  Qualitative analysis in the library. 
J. N. Currano  
 

10:05 AM

            

 

  Intermission. 
   
 

10:20 AM

            

5

  Integrating library instruction into SAGES seminars at Case Western Reserve University for undergraduate chemistry students: A strategic plan. 
S. Guo  
 

10:50 AM

            

6

  USC Chemistry OIL program. 
N. Xiao  
 

11:20 AM

            

7

  Beyond Google: Integrating chemical information into the undergraduate chemistry curriculum. 
M. C. Peters  
 

11:50 AM

            

8

  No chemistry librarian: How chemistry faculty can participate in collection development and its increased use. 
A. W. Kozlowski  
 
 

Metabolomics: a Field at the Boundaries between Chemistry and Biology

9:00 AM - 4:20 PM  Moscone Center  206/210

CINF  Oral
Section B

Organized by: Christoph Steinbeck
Presiding: Christoph Steinbeck

8:00 AM

            

 

  Introductory Remarks. 
   
 

8:05 AM

            

1

  “Chemical Information Instructor” feature: Telling the story of successful faculty-librarian partnerships in the Journal of Chemical Education. 
A. Twiss-Brooks  
 

8:35 AM

            

2

  Teaching students to use REAXYS in order to find synthetic methods for making benzylic acid from benzaldehyde. 
S. K. Cardinal W. D. Jones
 

9:05 AM

            

3

  In depth chemical information instruction in a second year organic chemistry course at Indiana University-Purdue University Indianapolis. 
E. Snajdr  
 

9:35 AM

            

4

  Qualitative analysis in the library. 
J. N. Currano  
 

10:05 AM

            

 

  Intermission. 
   
 

10:20 AM

            

5

  Integrating library instruction into SAGES seminars at Case Western Reserve University for undergraduate chemistry students: A strategic plan. 
S. Guo  
 

10:50 AM

            

6

  USC Chemistry OIL program. 
N. Xiao  
 

11:20 AM

            

7

  Beyond Google: Integrating chemical information into the undergraduate chemistry curriculum. 
M. C. Peters  
 

11:50 AM

            

8

  No chemistry librarian: How chemistry faculty can participate in collection development and its increased use. 
A. W. Kozlowski  
 
 

Cheminformatics Tools and High-Throughput Approaches for the Discovery of New Materials

9:00 AM - 11:45 AM  Moscone Center  200 East

CINF  Oral
Section C

Organized by: M. Haranczyk, B. Smit
Presiding: B. Smit

9:00 AM

            

 

  Introductory Remarks. 
   
 

9:05 AM

            

16

  Computational discovery of new zeolite-like materials. 
M. W. Deem D. J. Earl
 

9:35 AM

            

17

  Using multiple levels of computer modeling to accelerate development of metal organic frameworks materials for membrane applications. 
D. S. Sholl S. Keskin, T. Watanabe, E. Haldoupis, S. Nair
 

10:05 AM

            

18

  Informatics approaches for analyzing zeolites. 
E. Blaisten-Barojas  
 

10:35 AM

            

 

  Intermission. 
   
 

10:45 AM

            

19

  Screening tools for identification of porous materials for CO2 separation. 
M. Haranczyk J. Kloke, Theisen, B. Liu, G. Carlsson, B. Smit
 

11:15 AM

            

20

  3D-Characterization and modeling of composite materials. 
O. Wirjadi  
 
 

Green Chemistry: Multidisciplinary Use of Chemical Information Resources

2:00 PM - 5:55 PM  Moscone Center  212 East

CINF  Oral
Section A

Organized by: Roger Schenck
Presiding: Roger Schenck

2:00 PM

            

 

  Introductory Remarks. 
   
 

2:10 PM

            

21

  Growing focus on green chemistry: What the CAS databases reveal. 
R. Schenck  
 

2:40 PM

            

22

  California’s green chemistry initiative: Application of life cycle assessment in public policy. 
B. Boughton  
 

3:10 PM

            

23

  ChemSpider: How an online resource of chemical compounds, reaction syntheses, and property data can support green chemistry. 
A. J. Williams V. Tkachenko
 

3:40 PM

            

 

  Intermission. 
   
 

3:55 PM

            

24

  From biochemical pathways to retrobiosynthesis. 
C. H. Schwab O. Sacher, B. Bienfait, J. Gasteiger
 

4:25 PM

            

25

  Green chemistry database and analytical compliance suite (GC-DACS) . 
G. R. Thompson  
 

4:55 PM

            

26

  Importance of benchmarking Green Chemistry. 
R. D. Rogers G. Gurau
 

5:25 PM

            

 

  Concluding Remarks. 
   
 
 

2010 CINF Scholarship for Scientific Excellence

6:30 PM - 8:30 PM  Moscone Center  110-111 North

CINF  Poster
Section A

Organized by: Guenter Grethe
 

6:30 PM

            

32

  Using aggregative Web Services for drug discovery. 
Q. Zhu M. S. Lajiness, D. J. Wild
 

6:30 PM

            

33

  Semantifying polymer science using ontologies. 
E. O. Cannon N. Adams, P. Murray-Rust
 

6:30 PM

            

34

  PDZ domain: A computational insight into protein similarity and ligand specificity. 
C. S. D. Sisu G. H. Grant
 

6:30 PM

            

35

  Homology modeling and molecular dynamics of the APJ receptor, a co-receptor for cellular entry of HIV. 
N. J. M. Macaluso R. C. Glen
 

6:30 PM

            

36

  Assigning stereochemistry using GIAO NMR shift calculation. 
S. G. Smith J. M. Goodman
 

6:30 PM

            

37

  Combination of target-specific pose filters and force field-based scoring functions to improve the structure-based virtual screening. 
J.-H. Hsieh S. Yin, X. S. Wang, S. Liu, N. V. Dokholyan, A. Tropsha
 

6:30 PM

            

38

  Toxicity reference database (ToxRefDB) to develop predictive toxicity models and prioritize compounds for future toxicity testing. 
H. Tang H. Zhu, L. Zhang, A. Sedykh, A. Richard, I. Rusyn, A. Tropsha
 

6:30 PM

            

39

  Chem2bio2RDF: Semantic systems chemical biology. 
B. Chen X. Dong, D. Jiao, H. Wang, Y. Ding, D. J. Wild
 

6:30 PM

            

40

  Application of novel data mining techniques to improve chemical array design decisions during lead optimisation. 
G. Papadatos M. Alkarouri, V. Gillet, P. Willett, V. Kadirkamanathan, C. Luscombe, G. Bravi, N. Richmond, S. Pickett, J. Pritchard, A. Cooper, S. Macdonald
 

6:30 PM

            

41

  Biological and chemical network construction from linked open data. 
D. Jiao  
 

6:30 PM

            

42

  Novel approach to drug discovery integrating chemogenomics and QSAR modeling: Applications to anti­Alzheimer’s agents . 
R. Hajjo S. Wang, B. L. Roth, A. Tropsha
 

6:30 PM

            

43

  Use of QSAR models to validate the HTS assay data in PubChem: Application to the serotonin receptor 5-HT1A ligands. 
M. Luo S. X. Wang, A. Golbraikh, A. Tropsha
 

6:30 PM

            

44

  Speeding up chemical database searches. 
R. J. Nasr P. Baldi
 

6:30 PM

            

45

  OrbDB: A database of molecular orbital interactions. 
M. A. Kayala C. A. Azencott, J. H. Chen, P. F. Baldi
 

6:30 PM

            

46

  PropOrb: A frontier molecular orbital interaction proposer. 
C.-A. Azencott M. A. Kayala, P. Baldi
 
 

Monday, March 22, 2010

Visual Analysis of Chemical Data

8:45 AM - 11:50 AM  Moscone Center  212 East

CINF  Oral
Section A

Organized by: Jean-Claude Bradley, Andrew Lang, Noel O'Boyle
 

8:45 AM

            

 

  Introductory Remarks. 
   
 

8:50 AM

            

47

  Dataviz explosion: Considering effectiveness in classrooms and across disciplines. 
E. Dorland  
 

9:30 AM

            

48

  ASAP: Emphasizing multidimensional drug discovery . 
W. P. Walters Y. Bennani, T. Kramer
 

9:55 AM

            

49

  Visual analyses for guiding compound selection and design. 
E. Champness  
 

10:20 AM

            

50

  Contextual visualization of biological and chemical networks using linked open life science data. 
D. Jiao Y. Ding, D. J. Wild
 

10:45 AM

            

 

  Intermission. 
   
 

11:00 AM

            

51

  iTunes™ for chemistry and biology: Addressing usability in cheminformatics. 
D.-T. Nguyen, Y. Wang, R. Guha, R. Huang N. Southall, A. Jadhav
 

11:25 AM

            

52

  Interaction Maps: Understanding compound pathway space. Y. Tanrikulu, M. Weisel, R. Kondru, M. Bitter 
   
 
 

Cheminformatics Tools and High-Throughput Approaches for the Discovery of New Materials

9:00 AM - 12:15 PM  Moscone Center  206/210

CINF  Oral
Section B

Organized by: M. Haranczyk, B. Smit
Presiding: M. Haranczyk

9:00 AM

            

 

  Introductory Remarks. 
   
 

9:05 AM

            

54

  High throughput synthesis and screening system for discovery of improved materials for rechargeable batteries. 
S. S. Kaye B. Li, F. Matsumoto, B. Howard, R. Olugbile, D. Greenburg, C. Riley, C. O’Neill, M. Bailey
 

9:35 AM

            

55

  The Clean Energy Project: Finding new renewable energy materials, one screensaver at a time. 
A. Aspuru-Guzik  
 

10:05 AM

            

56

  Compound discovery and design via materials informatics: An “omics” approach to materials science. 
K. Rajan  
 

10:35 AM

            

 

  Intermission. 
   
 

10:45 AM

            

57

  Organic electronic materials by design: Finding a needle through the haystack. 
G. R. Hutchison N. O’Boyle
 

11:05 AM

            

58

  Searching chemical space by inverse design. 
B. C. Rinderspacher J. Andzelm, A. Rawlett, J. Dougherty, R. Lambeth
 

11:25 AM

            

59

  High-throughout quantum chemistry and virtual screening for materials solutions. 
M. D. Halls  
 

11:50 AM

            

53

  PubChem: A public cheminformatics system for bioactivity analysis. 
Y. Wang  
 
 

The Future of Scholarly Communication

1:00 PM -    Moscone Center  206/210

CINF  Oral
Section B

Organized by: David Martinsen, William Town, Wendy Warr
 

1:00 PM

            

 

  Introductory Remarks. 
   
 

1:05 PM

            

64

  PLoS ONE: A new model for online journal publishing. 
P. Binfield  
 

1:35 PM

            

65

  Impact of emerging economies on publishing. 
J. Bhate  
 

2:05 PM

            

66

  Ensuring sustainability of scientific data resources: Technologies and business models for the future. 
C. R. Groom  
 

2:35 PM

            

 

  Intermission. 
   
 

2:45 PM

            

67

  Vision and strategy for the future of RSC Publishing. 
R. J. Parker J. Milne
 

3:15 PM

            

68

  Challenges facing the STM industry. 
M. O’Malley  
 

3:45 PM

            

69

  Vision and strategy for scholarly communication at the ACS. 
S. King  
 

4:15 PM

            

 

  Intermission. 
   
 

4:20 PM

            

 

  Open Meeting. CINF Division. 
   
 

4:30 PM

            

 

  Intermission. 
   
 

4:35 PM

            

 

  Open Meeting. Committees on Publications and Chemical Abstracts Service. 
   
 
 

Sci-Mix

8:00 PM - 10:00 PM  Moscone Center  Hall D

CINF  Poster
 

 
 

8:00 PM

            

7

  Beyond Google: Integrating chemical information into the undergraduate chemistry curriculum. 
M. C. Peters  
 

8:00 PM

            

72

  Visualizing polypharmacology in chemical libraries. 
D. Marcus D. Barasch, A. Rayan, A. Goldblum
 

8:00 PM

            

102

  Advanced materials/processes for information technology: Microfluidic synthesis, nanofabrication, and soft lithography. 
K. Choi  
 

8:00 PM

            

122

  Mitotic kinesin Eg5 inhibitors generation by computational MED-portion based drug design at PDB scale. 
   
 
 

Tuesday, March 23, 2010

Visual Analysis of Chemical Data

8:15 AM - 11:50 AM  Moscone Center  212 East

CINF  Oral
Section A

Organized by: J.-C. Bradley, A. Lang, and N. O’Boyle,
 

8:15 AM

            

70

  Network visualization of structure activity landscapes. 
R. Guha  
 

8:40 AM

            

71

  Visualization and analysis of bioisosteric analogs generated with BROOD. 
J. J. Corkery A. G. Skillman, K. E. Schmidt, B. Kelley
 

9:05 AM

            

72

  Visualizing polypharmacology in chemical libraries. 
D. Marcus D. Barasch, A. Rayan, A. Goldblum
 

9:30 AM

            

73

  Linear scaling mapping of chemical space. 
J. S. Delaney  
 

9:55 AM

            

 

  Intermission. 
   
 

10:10 AM

            

74

  Integrated visualization for the interpretation of QSPR and QSAR models. 
G. D. Purvis W. D. Laidig, D. T. Stanton
 

10:35 AM

            

75

  VTK: The visualization toolkit and its applications to the analysis of chemical data. 
M. D. Hanwell  
 

11:00 AM

            

76

  Molecular similarity characterization of ADME landscapes. 
R. R. Gupta, B. Chen E. M. Gifford
 

11:25 AM

            

77

  Chemical information usage patterns under the microscope: The prospects of GIS-based visualization for libraries. 
M. P. Brändle  
 
 

The Future of Scholarly Communication

8:15 AM - 12:05 PM  Moscone Center  206/210

CINF  Oral
Section B

Organized by: D. Martinsen, W. Town, and W Warr
 

8:15 AM

            

 

  Introductory Remarks. 
   
 

8:20 AM

            

78

  Scholarly communication in the 21st Century: Changing paradigms of communication and access. 
R. Schwarzwalder  
 

8:50 AM

            

79

  oreChem project: Semantic infrastructure and applications for chemistry scholarship. 
C. Lagoze  
 

9:20 AM

            

80

  Chemistry: Computation, synthesis and communication. 
J. M. Goodman  
 

9:50 AM

            

81

  Primary data for chemistry. 
G. F. Herrmann I. Sens, S. Haak, J. Brase
 

10:20 AM

            

 

  Intermission. 
   
 

10:35 AM

            

82

  Papers to papers: The future of reading, storing, and producing chemical literature in an academic environment 
J. N. Currano  
 

11:05 AM

            

83

  Socialized medicine: Medical publishing in the era of the read-write web. 
K. R. Anderson  
 

11:35 AM

            

84

  Scholarly communication between chemists and their uptake and use of Web 2.0 and other new technologies. 
W. G. Town  
 
 

Visual Analysis of Chemical Data

2:00 PM - 5:35 PM  Moscone Center  212 East

CINF  Oral
 

Organized by: J.-C. Bradley, A. Lang, and N. O’Boyle
 

2:00 PM

            

85

  ChemSci3D: An integrated 2D and 3D desktop chemistry interface. 
T. J. O’Donnell  
 

2:25 PM

            

86

  Real-time ray-tracing in molecular graphics. 
M. Keil  
 

2:50 PM

            

87

  Avogadro: Framework for chemical structure analysis and visualization. 
M. D. Hanwell  
 

3:15 PM

            

88

  2D graphical depiction of zeolite voidspace topology. 
K. J. Theisen B. Smit, M. Haranczyk
 

3:40 PM

            

 

  Intermission. 
   
 

3:55 PM

            

89

  Computational methods for 2D-visualization of molecular interaction patterns. 
K. Stierand, C. Lemmen M. Rarey
 

4:20 PM

            

90

  Visualizing combinatorial molecular materials research using Avogadro. 
G. R. Hutchison M. D. Hanwell
 

4:45 PM

            

91

  Visualizing chemistry in Second Life. 
A. S. I. D. Lang, J.-C. Bradley  
 

5:10 PM

            

92

  Next-generation visualization technologies: How close are we to the Science 2.0?. 
O. Isayev  
 
 

The Future of Scholarly Communication

2:00 PM - 5:20 PM  Moscone Center  206/210

CINF  Oral
Section B

Organized by: D. Martinsen, W. Town and W. Warr
 

2:00 PM

            

 

  Introductory Remarks. 
   
 

2:05 PM

            

93

  CAS and ACS publications: Together, providing new pathways to chemical research. 
J. Morgan, M. Dennis  
 

2:35 PM

            

94

  Adding structure to publishing chemistry. 
J. N. Wilde  
 

3:05 PM

            

95

  Under the hood: A technical view on publishing chemistry in the future. 
R. Kidd  
 

3:35 PM

            

 

  Intermission. 
   
 

3:50 PM

            

96

  Interactive publishing of crystal structure data. 
B. McMahon P. R. Strickland
 

4:20 PM

            

97

  Science video journal to increase efficiency and standardization in experimental research. 
M. Pritsker  
 

4:50 PM

            

98

  Nano-Publication. 
J. J. J. M. Velterop  
 
 

General Posters

6:00 PM - 8:00 PM  Moscone Center  Hall D

CINF  Oral
Section D

Organized by: R. Guha
 

6:00 PM

            

99

  Speeding up chemical database searches. 
R. J. Nasr P. Baldi
 

6:00 PM

            

100

  Comparison of backfiles offered by major publishers of chemical journals. 
A. D. Bolek  
 

6:00 PM

            

101

  Marketing chemical research with custom web databases. 
B. Brandys  
 

6:00 PM

            

102

  Advanced materials/processes for information technology: Microfluidic synthesis, nanofabrication, and soft lithography. 
K. Choi  
 

6:00 PM

            

103

  New Knovel interface. 
S. Gurke  
 

6:00 PM

            

104

  Expanding and understanding metabolite space. 
J. E. Peironcely A. Bender, M. Rojas-Chertó, T. Reijmers, L. Coulier, T. Hankemeier
 

6:00 PM

            

105

  Metabolite identification based on MS fragmentation. 
M. Rojas-Chertó P. T. Kasper, J. E. Peironcely, T. Reijmers, R. J. Vreeken, T. Hankemeier
 
 

Wednesday, March 24, 2010

Fragment-Based Drug Design: Success Stories Due to Novel Computational Methods Applications

8:30 AM - 5:15 PM  Moscone Center  212 East

CINF  Oral
Section A

Organized by: Rachelle Bienstock
 

8:30 AM

            

 

  Introductory Remarks. 
   
 

8:40 AM

            

106

  Fragment database analysis using molecular shape fingerprints. 
J. D. MacCuish N. E. MacCuish, Hawrylycz, M. Chapman
 

9:10 AM

            

107

  Qsearch: Pharmacophore-based search in fragment spaces. 
T. Lippert M. Rarey
 

9:40 AM

            

108

  Fragment-based lead discovery through chemotype evolution. 
D. Erlanson  
 

10:10 AM

            

 

  Intermission. 
   
 

10:25 AM

            

109

  Leading fragments to lead structures: Fragment evolution, merging and core replacement, and…docking. 
C. Detering M. Gastreich, C. Lemmen
 

10:55 AM

            

110

  Fragment-based drug design using PASS approach 
V. V. Poroikov O. A. Filz, A. A. Lagunin, D. A. Filimonov
 

11:25 AM

            

111

  Use of virtual fragment screening for lead modification. 
Y. Xu H. Jansen, E. Martin
 

11:55 AM

            

 

  Lunch Break 
   
 

2:00 PM

            

120

  Fragment-based screening of stabilized G protein-coupled receptors. 
M. Congreve  
 

2:30 PM

            

121

  Novel histamine GPCR family antagonists by fragment screening and molecular modeling. 
R. J. Law T. Hesterkamp, A. Kahrs, M. Whittaker, S. Pal, A. Heifetz
 

3:00 PM

            

 

  Intermission. 
   
 

3:15 PM

            

122

  Mitotic kinesin Eg5 inhibitors generation by computational MED-portion based drug design at PDB scale. 
F. Delfaud, F. Moriaud K. Oguievetskaia, L. Martin-Chanas, A. Vorotyntsev, O. Doppelt-Azeroual, X. Brotel, S. Adcock, A. de Brevern
 

3:45 PM

            

123

  Starting small and staying small: Fragment-based lead discovery in CNS disease. 
V. L. Nienaber  
 

4:15 PM

            

124

  Finding druggable sites in protein-protein interfaces by computational fragment mapping. 
D. Kozakov S. Vajda
 

4:45 PM

            

 

  Concluding Remarks. 
   
 
 

The Future of Scholarly Communication

8:15 AM - 12:35 PM  Moscone Center  206/210

CINF  Oral
Section B

Organized by: D. Martinsen, W. Town, and W. Warr
 

8:15 AM

            

 

  Introductory Remarks. 
   
 

8:20 AM

            

112

  IUPAC InChI project: A status report. 
S. R. Heller A. McNaught
 

8:50 AM

            

113

  Tools for the scholarly communication lifecycle. 
A. D. Wade L. Dirks
 

9:20 AM

            

114

  Integrated language for chemical publication. 
P. Murray-Rust J. A. Townsend, L. Hawizy
 

9:50 AM

            

115

  Chem4Word. 
J. A. Townsend P. Muray-Rust, J. Downing, T. Haughton, A. Wade, L. Dirks
 

10:20 AM

            

 

  Intermission. 
   
 

10:35 AM

            

116

  Capturing and publishing chemistry from the bench to paper: Does Google Wave offer a solution?. 
C. Neylon  
 

11:05 AM

            

117

  CAS REGISTRY: Maintaining quality standards as scientific discovery accelerates. 
M. J. Toussant  
 

11:35 AM

            

118

  Chempedia: A social medium for chemical information. 
R. L. Apodaca  
 

12:05 PM

            

119

  Enhancing discoverability across Royal Society of Chemistry content by integrating to ChemSpider, an online database of chemical structures. 
A. J. Williams V. Tkachenko, S. Shevelev, R. Kidd
 
 

The Future of Scholarly Communication

2:00 PM - 5:15 PM  Moscone Center  206/210

CINF  Oral
Section B

Organized by: D. Martinsen, W. Town, and W. Warr
 

2:00 PM

            

125

  Peer review is not perfect but are the alternatives worse?. 
W. A. Warr  
 

2:30 PM

            

126

  Interactive open access publishing and public peer review: Perspectives and effectiveness of transparency and self-regulation in scientific communication and quality assurance. 
U. Pöschl  
 

3:00 PM

            

127

  Impact factors, post-publication peer review and other metrics. 
R. P. Grant  
 

3:30 PM

            

 

  Intermission. 
   
 

3:45 PM

            

128

  Eigenfactor: Ranking and mapping the scholarly literature. 
J. D. West  
 

4:15 PM

            

129

  Applying domain expertise assessment to compound annotation for enhanced collaborations between chemists and biologists. 
Y. Pouliot  
 

4:45 PM

            

 

  Concluding Remarks. 
   
 
 

Thursday, March 25, 2010

General Papers

8:40 AM - 11:25 AM  Moscone Center  206/210

CINF  Oral
Section B

Organized by: R. Guha
Presiding: W. Warr

8:15 AM

            

138

  Novel topological molecular key for cheminformatics. 
P. Liu D. Agrafiotis
 

8:40 AM

            

139

  Classification of enzyme function based on similarities in reaction mechanisms and common substrate substructures. 
D. E. Almonacid P. C. Babbitt
 

9:05 AM

            

140

  Chem_BLAST: A rule-based method to develop advanced structural ontologies for chemical bioinformatics and the PDB, the PubChem. 
T. N. Bhat  
 

9:30 AM

  PDF         

141

  Chemical entity extraction and interpretation. 
D. M. Lowe P. T. Corbett, P. Murray-Rust, R. C. Glen
 

9:55 AM

            

 

  Intermission. 
   
 

10:10 AM

            

142

  PolyGWT: A Google Web Toolkit application to assist polymer research. 
E. O. Cannon P. Murray-Rust
 

10:35 AM

            

143

  OpenTox: An open source predictive toxicology software framework. 
B. Hardy, D. A. Gallagher S. Chawla
 

11:00 AM

            

144

  Combining disparate cheminformatics resources into a single toolkit: The Cinfony library. 
N. M. O’Boyle G. R. Hutchison
 
 

General Papers

1:30 PM - 5:05 PM  Moscone Center  212 East

CINF  Oral
Section A

Organized by: R. Guha
 

1:30 PM

            

145

  Role of Rh(III) as negative catalyst in N-chlorosuccinimide oxidation of glycine in alkaline medium: A kinetic and mechanistic study. 
A. K. Singh M. Singh, R. Srivastava, J. Srivastava, S. Rahmani
 

1:55 PM

            

146

  Psychological barriers to good decision-making: How addressing cognitive biases could improve drug discovery. 
M. D. Segall A. Chadwick
 

2:20 PM

            

147

  NCI/CADD: Open-access chemical structure web platform. 
M. Sitzmann W.-D. Ihlenfeldt, M. C. Nicklaus
 

2:45 PM

            

148

  OrbDB: A database of molecular orbital interactions. 
M. A. Kayala C. A. Azencott, J. H. Chen, P. Baldi
 

3:10 PM

            

 

  Intermission. 
   
 

3:25 PM

            

149

  Application of crowdsourcing for metadata curation of digitized texts. 
A. J. Williams R. Kidd, V. Tkachenko, S. Shevelev
 

3:50 PM

            

150

  Five years of collaborative drug discovery in the cloud. 
B. A. Bunin S. Ekins, M. Hohman, S. Ernst, K. Gregory
 

4:15 PM

            

151

  CWM Global Search: An Internet search engine for the chemist. 
A. J. Kos H.-J. Himmler
 

4:40 PM

            

152

  www.emolecules.com: The comprehensive source of commercially available, in stock chemicals. 
K. Gubernator  
 
 

General Papers

2:00 PM - 4:45 PM  Moscone Center  206/210

CINF  Oral
Section B

Organized by: R. Guha
 

2:00 PM

            

153

  Petascale lattice-Boltzmann simulations of dynamical processes in ternary amphiphilic liquid crystalline systems. 
P. V. Coveney R. S. Saksena
 

2:25 PM

            

154

  Novel, accurate high-throughput 3D pharmacophore screening algorithm. 
G. Wolber T. Seidel, F. Bendix, P. Markt
 

2:50 PM

            

155

  Structure – toxicity relationship study for organophosphorus compounds: QSAR analysis. 
Y. Paukku D. Magers, G. Hill
 

3:15 PM

            

 

  Intermission. 
   
 

3:30 PM

            

156

  EEM-Hückel model for partial atomic charges. 
M. Waldman R. Fraczkiewicz, W. S. Woltosz
 

3:55 PM

            

157

  PropOrb: A frontier molecular orbital interaction proposer. 
C.-A. Azencott M. A. Kayala, P. Baldi
 

4:20 PM

            

158

  Fast and accurate prediction of the 3D structure of small molecules. 
A. Andronico A. Randall, P. Baldi
 
 

Beyond the Bench: Non-Traditional Careers in Chemistry

9:30 AM - 12:05 PM  Moscone Center  Ballroom 302

CHAL  Oral
 

Organized by: Sarah Perlinger Hasford
 

9:30 AM

            

 

  Introductory Remarks 
   
 

9:35 AM

            

5

  Careers in Patent Law: A Litigator's Perspective 
Justin J Hasford  
 

10:05 AM

            

6

  From Patent Examiner to Patent Attorney 
Sarah Perlinger Hasford  
 

10:35 AM

            

7

  Lab to Lobbyist and Everything in Between 
William F Carroll, Jr.  
 

11:05 AM

            

8

  Non-Traditional Careers for Chemists 
Lisa M Balbes  
 

11:35 AM

            

 

  Q&A