CINF Program for ACS 258th National Meeting, San Diego, August 25-29, 2019

CINF

Division of Chemical Information

S. Cardinal, Program Chair

 

SUNDAY MORNING

 Section A

Omni San Diego Hotel
Grand Ballroom A

Text-Mining & Natural Language Processing for Chemical Information: From Documents to Knowledge

R. J. Bienstock, Organizer
J. L. Nauss, Organizer, Presiding

9:00 Introductory Remarks.

9:05 CINF 1. Enhancing data-driven summarization of relations between chemicals, genes, proteins, and diseases based on text mining of biomedical literature. L. Zaslavsky, A. Gindulyte, P. Thiessen, E. Bolton

9:25 CINF 2. Introducing automated polymer data extractor tool. C. Dai, K. Schmidt, D.Y. Zubarev, V.A. Piunova, K. Surugucchi, D.P. Sanders

9:45 CINF 3. Extraction of polymer-related information in the cheminformatics tool CIRCA. K. Schmidt, C. Dai, T.D. Griffin, K. Surugucchi, D.Y. Zubarev, V.A. Piunova, N. Park, J. Hedrick, L.C. Anderson, D.P. Sanders

10:05 Intermission.

10:20 CINF 4. Abstract recommendation system: beyond word-level representations. V. Korolev, A. Mitrofanov, B. Sattarov, V. Tkachenko

10:40 CINF 5. Current challenges in text-mining for chemical information. R.A. Sayle, J.W. Mayfield, N. O'Boyle

11:20 CINF 6. MOLVEC: Open source library for chemical structure recognition. T. Peryea, D. Katzel, T. Zhao, N. Southall, D. Nguyen

11:40 Concluding Remarks.

 Section B

Omni San Diego Hotel
Grand Ballroom D

Nothing New Under the Sun: The Practical Challenges of Patent Novelty Searching

Cosponsored by CHAL and CPRM
Financially supported by Patent Information Users Group (PIUG)
S. R. Adams, E. S. Simmons, Organizers, Presiding

8:10 Introductory Remarks.

8:20 CINF 7. Patent novelty searching: Scope of prior art. E.S. Simmons

8:50 CINF 8. Quality of indexing for non-patent literature and its implications for retrieval of relevant prior art. S.R. Adams

9:20 CINF 9. Finding what others miss: Comprehensive prior-art resources for chemical substance searching. J. Zabilski

9:50 Intermission.

10:00 CINF 10. Practical pointers for conducting prior art searches for small molecules, a patent practitioner's point of view. F.J. Koszyk, X. Pillai

10:30 CINF 11. What’s new with scientific content in Google patents. I. Wetherbee, S. Boyer, J. Frommer, V. Mehta, B. Arneson

11:00 CINF 12. Non-patent literature citations in EPO opposition and limitation proceedings. S.R. Adams

11:30 CINF 13. Inventions for sale? Navigating the on-sale bar under the America Invents Act. J.L. Krieger

 Section C

Omni San Diego Hotel
Grand Ballroom E

Importance of Collaboration to Create Student Success in the Laboratory & Beyond

Financially supported by CAS
S. P. Kuhn, Organizer
M. Pozenel, Presiding

8:30 Introductory Remarks.

8:35 CINF 14. Science librarian, a chemical educator, and an EHS professional walk into a lab: Laboratory safety as a collaborative teaching tool. L.R. McEwen, S.B. Sigmann, R. Stuart

9:00 CINF 15. Innovative teaching collaboration provides students with practical drug discovery experience. T.E. Mansley, R.L. Broadrup, B. Perry, H. Ahamed, T. Aramburu

9:25 CINF 16. Driving student success through undergraduate internships in biopharma. N. Hawryluk

9:50 CINF 17. Evolving data needs in chemistry and bio-sciences: What role can a librarian play in creating student success? S. Ramachandran, K. Howell

10:15 CINF 18. Training the biomedical workforce for long-term career success. A. Bankston

10:40 CINF 19. Business of student success. J. Rosenberg

11:05 Panel Discussion.

11:55 Concluding Remarks.

 

Bibliography of Chemistry

Chemical Bibliography

Sponsored by HIST, Cosponsored by CINF

 

Immersive Virtual Reality for Molecular Design

Sponsored by COMP, Cosponsored by CHED, CINF and COMSCI

 

Nanoinformatics: Information & Data Sciences Applied to Nanomaterials Synthesis, Properties & Biological Effects

Nanoinformatics for Nanomedicines

Sponsored by COLL, Cosponsored by CINF

SUNDAY AFTERNOON

 Section A

Omni San Diego Hotel
Grand Ballroom A

Text-Mining & Natural Language Processing for Chemical Information: From Documents to Knowledge

R. J. Bienstock, Organizer
J. L. Nauss, Organizer, Presiding

1:30 Introductory Remarks.

1:35 CINF 20. Automatic identification of relevant chemical compounds from patents. S.A. Akhondi, H. Rey, M. Schwörer, M. Maier, J. Toomey, H. Nau, G. Ilchmann, M. Sheehan, M. Irmer, C. Bobach, M. Doornenbal, M. Gregory, J. Kors

1:55 CINF 21. Augmenting manual curation of chemical patent information in the Derwent World Patents Index. A. Klein, S. McGhee, J. Hookes

2:15 CINF 22. Journey continues: Addition of French, Russian, Chinese, Korean, and Japanese patents to PATENTSCOPE ChemSearch. J. Eiblmaier, C. Mazenc, D. Geppert, L. Isenko, H. Saller

2:35 Intermission.

2:50 CINF 23. Automating chemical structure and inhibition data extraction from patents: Text-mining approach. F. Costa, I. Haldoupis, J.L. Nauss, A. Hinton

3:10 CINF 24. BioAssay express: Creating and exploiting assay metadata. P. Cheung, A. Clark, J. Darlington

3:30 CINF 25. Building fast, robust, and reliable prediction models using very large biological data sets. L. Weber, H. Boehm

3:50 Concluding Remarks.

 Section B

Omni San Diego Hotel
Grand Ballroom D

Chemical Nomenclature & Representation: Past, Present & Future

Cosponsored by HIST and NTS
Financially supported by International Union of Pure and Applied Chemistry (IUPAC); Chemical Structure Association Trust (CSA Trust); InChI Trust
G. Grethe, H. A. Lawlor, L. R. McEwen, Organizers
M. M. Rogers, Organizer, Presiding

1:15 Introductory Remarks.

1:20 CINF 26. IUPAC and its role in the development of chemical nomenclature and structure representation. R. Hartshorn

1:45 CINF 27. IUPAC brief guides on nomenclature: Summary of the key nomenclature principles addressed in IUPAC colored books. M.M. Rogers

2:10 CINF 28. Evolution of CAS nomenclature: Past, present, and future. M.A. Strausbaugh

2:35 CINF 29. Updating the Braille Code of Chemical Notation 1997. P. Verhalen

3:00 Intermission.

3:15 CINF 30. Carbon nanotube nomenclature: Challenges of naming emerging materials. E. Mansfield

3:40 CINF 31. Chemical nomenclature from books to computers: ACD/Name and IUPAC Division VIII. A. Yerin

4:05 CINF 32. IUPAC, nomenclature, and chemical representation: From the perspective of a worldwide structural database. M.P. Lightfoot, I. Bruno, C. Tovee, S. Ward, S. Wiggin

4:30 CINF 33. Chemical representation: Toolbox for human and machine collaboration. L.R. McEwen, E. Hepler-Smith

 Section C

Omni San Diego Hotel
Grand Ballroom E

Importance of Collaboration to Create Student Success in the Laboratory & Beyond

Financially supported by CAS
S. P. Kuhn, Organizer
M. Pozenel, Presiding

1:30 Introductory Remarks.

1:35 CINF 34. Helping students stand out in the academic job market. R.J. Gilliard

2:00 CINF 35. Connecting the dots across academia and industry to ensure skill alignment. M. Grandbois

2:25 CINF 36. Creating digital learning objects for chemistry. Y. Sevryugina

2:50 CINF 37. RA21: Secure, seamless access for research. R. Youngen

3:15 CINF 38. Experiences in scientific information literacy education. J. Ji

3:40 CINF 39. Identifying the different definitions of student success between young scientists, faculty and administration in academia and hiring managers in industry. M. Pozenel

4:05 Concluding Remarks.

 

150 Years of the Periodic Table

Sponsored by HIST, Cosponsored by CINF, INOR and PRES

 

Nanoinformatics: Information & Data Sciences Applied to Nanomaterials Synthesis, Properties & Biological Effects

Nanoinformatics for Nanomaterials

Sponsored by COLL, Cosponsored by CINF

SUNDAY EVENING

 Section A

San Diego Convention Center
TBD

CINF Scholarships for Scientific Excellence: Student Poster Competition

Financially supported by ACS Publications
E. Alvaro, M. Qiu, Organizers

6:30 - 8:30

CINF 40. Withdrawn.

CINF 41. Crystal-structure prediction via basin-hopping global optimisation employing tiny periodic simulation cells and multipole expansion. C. Burnham, P. Samanta, M. Ghaani, N. English

CINF 42. CDD vault: Complexity simplified. J. Darlington, W.W. Smith, B.A. Bunin

CINF 43. Withdrawn.

CINF 44. Medicinal chemistry based measure of R group similarity. N. O'Boyle, R.A. Sayle

CINF 45. Systematic pipeline for automated structure-based molecular design: Beyond the static picture of hepatic organic anion transporting polypeptides. A. Tuerkova, B. Zdrazil

CINF 46. Public database supporting evidence-based exposomics. R.R. Sayre, J. Wambaugh, K. Phillips, A.J. Williams, C. Grulke

 

MONDAY MORNING

 Section A

Omni San Diego Hotel
Grand Ballroom A

Driving Drug Discovery via Innovative Data Visualization

D. F. Ortwine, Organizer
P. Beroza, Organizer, Presiding

8:30 Introductory Remarks.

8:35 CINF 47. Coupling the 1D, 2D, and 3D data worlds to facilitate drug discovery. D.F. Ortwine

9:05 CINF 48. Using knowledge graphs for prediction and visual hypothesis generation in drug discovery. D.J. Wild

9:35 CINF 49. Visualizing relationships between protein targets, GO annotations and diseases via dynamic network representations. B. Zdrazil, L. Richter, N. Brown

10:05 Intermission.

10:20 CINF 50. How a visual vocabulary defines what you see in your data. R. Guha

10:50 CINF 51. Molecular viz: I feel the need…the need for speed...and usability. J. Boström

11:20 CINF 52. Is virtual reality useful for visualizing and analyzing molecular structures? T.E. Ferrin

 Section B

Omni San Diego Hotel
Grand Ballroom D

Chemical Nomenclature & Representation: Past, Present & Future

Challenges & Opportunities in Chemical Representation

Cosponsored by HIST and NTS
Financially supported by International Union of Pure and Applied Chemistry (IUPAC); Chemical Structure Association Trust (CSA Trust); InChi Trust
L. R. McEwen, M. M. Rogers, Organizers
G. Grethe, H. A. Lawlor, Organizers, Presiding

8:15 Introductory Remarks.

8:20 CINF 53. Chemical structure standardization and synonym filtering in PubChem. S. Kim, P. Thiessen, Q. Li, B. Yu, E. Bolton

8:45 CINF 54. Challenges in chemical registration system migrations, and how to deal with them. G. Blanke

9:10 CINF 55. Making a hash of it: Advantage of selectively leaving out structural information. N. O'Boyle, R.A. Sayle

9:35 CINF 56. Crafting persistent identifiers and structure-based representations in DSSTox as surrogates for chemical names to better support interoperability in computational environments. C. Grulke, A. Richard, A.J. Williams

10:00 Intermission.

10:15 CINF 57. Classification of reactions by type or name. G. Grethe, J. Eiblmaier, H. Kraut, D. Kunzman, P. Loew

10:40 CINF 58. UDM: Enabling exchange of comprehensive reaction information. F. van den Broek, G. Blanke

11:05 CINF 59. Reimagining IUPAC recommendations as a chemical ontology for semantic chemistry. S.J. Chalk

11:30 CINF 60. Publishing FAIR spectral data and chemical structures: Report from the NSF workshop in Orlando. L.R. McEwen, V.F. Scalfani

 Section C

Omni San Diego Hotel
Grand Ballroom E

Successful Projects Fueled by Open-Source Tools

R. J. Bienstock, Organizer, Presiding

8:30 Introductory Remarks.

8:35 CINF 61. SciWalker: Comprehensive ontology-based chemical search. L. Weber, C. Bobach, F. Berthelmann, T. Boehme, S. Boyer, M. Irmer, K. Kruse, U. Laube, J. Ludwig, A. Pueschel, C. Ruttkies, I. Wetherbee

9:00 CINF 62. RDKit: Open-source cheminformatics from machine learning to chemical registration. G. Landrum

9:25 CINF 63. How the RCDK enables open source cheminformatics in R: From fingerprints to mass spectra. R. Guha, E.L. Schymanski, T. Schulze, M.A. Stravs

9:50 Intermission.

10:00 CINF 64. Applying commonly overlooked corrections to DFT frequency calculations with GoodVibes. G. Luchini, R.S. Paton

10:25 CINF 65. Analysis of the acid/base profile of natural products as starting points of epigenetic drug discovery. M.G. Santibanez-Moran, J. Naveja, B. Pilón-Jiménez, M. Rico-Hidalgo, D. Manallack, J.L. Medina-Franco

10:50 CINF 66. Pharos: Open-source target illumination platform. T. Sheils, D. Nguyen, V. Siramshetty, N. Southall, T.I. Oprea

11:15 Intermission.

11:25 CINF 67. Using open data, services, and source software to deliver the EPA CompTox Chemicals Dashboard. A.J. Williams, C. Grulke, K. Mansouri, J. Dunne, J. Edwards

11:50 CINF 68. Facilitating community-based chemical curation by providing an open source version of the DSSTox chemical and list registration software that supports the EPA CompTox Chemicals Dashboard. C. Grulke, A.J. Williams, A. Singh, J. Dunne, J. Edwards, A. Richard

 

Connecting Professionalism, Safety & Ethics: Opportunities & Challenges

Sponsored by CHAS, Cosponsored by CINF

 

150 Years of the Periodic Table

Sponsored by HIST, Cosponsored by CINF, INOR and PRES

MONDAY AFTERNOON

 Section A

Omni San Diego Hotel
Grand Ballroom A

Driving Drug Discovery via Innovative Data Visualization

D. F. Ortwine, Organizer
P. Beroza, Organizer, Presiding

1:30 Introductory Remarks.

1:35 CINF 69. Matched molecular pair (MMP) and matched molecular series (MMS) visualizations for drug discovery. C. Keefer

2:05 CINF 70. Using DOCK and ZINC to visualize ultra-large chemical libraries. J.J. Irwin, B. Shoichet, L. Jiankun, T.E. Balius, R.A. Sayle, I. Singh, A. Levit, Y. Moroz, M. O'Meara, C. Dandarchuluun, B. Wong, J. Young, K. Tang

2:35 CINF 71. Emerging AI and machine learning approaches for designing novel chemicals and materials with the desired properties. M. Popova, O. Isayev, A. Tropsha

3:05 Intermission.

3:20 CINF 72. Visualizing structure-based deep learning scoring functions for protein-ligand interactions. D. Koes

3:50 CINF 73. Cheminformatics-powered visualization methods of complex multidimensional SAR data. D. Fourches

4:20 CINF 74. Data visualization for compound library enhancement: Application of artificial intelligence algorithms from computer chess. R.A. Sayle, N. O'Boyle, N. Zorn, R. Affentranger

 Section B

Omni San Diego Hotel
Grand Ballroom D

Chemical Nomenclature & Representation: Past, Present & Future

InChI'ng Forward

Cosponsored by HIST and NTS
Financially supported by International Union of Pure and Applied Chemistry (IUPAC); Chemical Structure Association Trust (CSA Trust); InChi Trust
G. Grethe, H. A. Lawlor, M. M. Rogers, Organizers
L. R. McEwen, Organizer, Presiding
M. G. Hicks, Presiding

1:15 Introductory Remarks.

1:20 CINF 75. Reaction InChI (RInChI): Present and future. G. Blanke, J.M. Goodman, G. Grethe, H. Kraut

1:45 CINF 76. Chemical mixtures: File format, open source tools, example data, and mixtures InChI derivative. A. Clark, P. Cheung, J. Darlington, L.R. McEwen

2:10 CINF 77. Organometallics: InChIng forwards to better representations and happier chemists. I. Bruno, C. Batchelor, J.M. Goodman, G. Blanke

2:35 CINF 78. Names for structural variability: Alkanes from maximum efficiency to the limits of existence. J.M. Goodman

3:00 Intermission.

3:15 CINF 79. IUPAC SMILES+ specification: Proposed community effort to advance interoperability of the SMILES chemical structure representation. V.F. Scalfani, L.R. McEwen, C. Grulke, E. Bolton, G. Landrum, H. Cooke, I. Yamada, J.J. Irwin, J.L. Medina-Franco, M.Q. Olozábal, O. Koepler, S. Richardson

3:40 CINF 80. InChI open education resource (OER). R.E. Belford, E.C. Bucholtz, S.P. Wathen, M.A. Walker, J. Cuadros, T. Gupta, N. Brown, V.F. Scalfani

4:05 CINF 81. Keeping up the momentum: Brief report from the InChI San Diego workshop. R.J. Boucher, R. Kidd, I. Bruno, S.R. Heller, L.R. McEwen

4:20 Discussion.

 Section C

Omni San Diego Hotel
Grand Ballroom E

Materials Informatics

H. Senderowitz, A. Tropsha, Organizers, Presiding

1:00 Introductory Remarks.

1:05 CINF 82. Fast and accurate interatomic potential models by genetic programming. A. Hernandez, A. Balasubramanian, F. Yuan, S. Mason, T. Mueller

1:30 CINF 83. Accelerating design of inorganic materials with machine learning and AI. O. Isayev

1:55 CINF 84. Deep learning from crystallographic representations of periodic systems. P.M. Maffettone, A.I. Cooper

2:20 CINF 85. Application of machine learning tools for the analysis of combinatorial libraries of all metal-oxides photovoltaic cells. H. Senderowitz, A. Yosipof, O. Kaspi

2:45 Intermission.

3:00 CINF 86. Database of low-energy cluster structures for atomically precise nanoclusters across the periodic table calculated using density functional theory. P. Lile, T. Mueller

3:25 CINF 87. Self-assembly of metal-organic frameworks. Y.J. Colon, A. Guo, L.W. Antony, K. Hoffmann, J.J. De Pablo

3:50 CINF 88. Accelerated discovery of high-refractive-index polyimides via First-Principles materials modeling and informatics. J. Hachmann

4:15 CINF 89. Experiment specification, capture and laboratory automation technology (ESCALATE): Software pipeline for automated chemical experimentation and data management, with application to metal halide perovskite discovery. J. Schrier

4:40 CINF 90. Standardization of structural representation of polymers used in medicinal products. Y. Borodina, I. Filippov, T. Peryea, Y. Pevzner

 

Connecting Professionalism, Safety & Ethics: Opportunities & Challenges

Sponsored by CHAS, Cosponsored by CINF

 

150 Years of the Periodic Table

Sponsored by HIST, Cosponsored by CINF, INOR and PRES

MONDAY EVENING

 Section A

San Diego Convention Center
TBD

Sci-Mix

S. K. Cardinal, Organizer

8:00 - 10:00

18, 40-42, 44-46, 80, 84, 86. See Previous Listings.

100, 114, 133, 135, 155, 158, 172. See Subsequent Listings.

 

TUESDAY MORNING

 Section A

Omni San Diego Hotel
Grand Ballroom A

Herman Skolnik Award Symposium Honoring Dr. Kimito Funatsu

Cosponsored by PROF
Financially supported by Schrödinger
S. K. Cardinal, K. Funatsu, Organizers
M. Sugimoto, Presiding

8:30 CINF 91. Monitoring progress in lead optimization. J. Bajorath

8:55 CINF 92. Electronic-structure informatics using 3D descriptors of molecules. M. Sugimoto

9:20 CINF 93. Fast evaluation of potential synthesis routes using DFT calculations on the basis of Transition State Data base (TSDB). K. Hori

9:45 CINF 94. Development using materials informatics in Japanese companies. Y. Uchi

10:10 CINF 95. Prediction and control of vacuum deposition process by data-driven method. Y. Takeda, Y. Zushi, T. Ogushi, E. Kuribe

10:35 Intermission.

10:40 CINF 96. Designing synthesizable bioactive compounds with chemistry-savvy machine intelligence. G. Schneider, D. Merk, F. Grisoni, A. Button, L. Friedrich, J.A. Hiss, P. Schneider

11:05 CINF 97. Activity landscape and its application to molecular design. K. Hasegawa

11:30 CINF 98. Data-driven drug discovery and medical treatment by machine learning. Y. Yamanishi

11:55 CINF 99. Development of data driven chemistry in chemistry and chemical engineering. K. Funatsu

12:20 Award Presentation.

 Section B

Omni San Diego Hotel
Grand Ballroom D

Extended Reality (XR) in Libraries & Beyond

S. K. Cardinal, Organizer
M. Qiu, N. Ruhs, Organizers, Presiding

8:15 Introductory Remarks.

8:25 CINF 100. Application of extended reality (XR) technologies in the academic library to support innovative research and instruction in the physical sciences and engineering disciplines. E. Cabada, M.C. Schlembach

8:55 CINF 101. Deploying a VR workstation and molecular visualization at Caltech library. T.E. Morrell, D. Wrublewski

9:25 CINF 102. Librarians and extended reality: Enhancing teaching and learning in the chemical sciences. S. Putnam, M.M. Nolan, E. Williams

9:55 Intermission.

10:10 CINF 103. Using XR to teach about chemical lab safety. S. Ramachandran, R. Broyer, S. Cutchin, S. Fu

10:40 CINF 104. Digital collections at Cal Poly Pomona and the California State University campuses. J. Selco

11:10 Panel Discussion.

11:40 Concluding Remarks.

 Section C

Omni San Diego Hotel
Grand Ballroom E

Drug Discovery: Informatics Approaches

E. Davis, Organizer, Presiding

8:15 CINF 105. Discovery of novel inhibitors of human galactokinase by virtual screening. M. Shen, X. Hu

8:40 CINF 106. Measuring R group similarity using medicinal chemistry data. N. O'Boyle, R.A. Sayle

9:05 CINF 107. Mechanism and prediction of UGT metabolism. M. Öeren, P. Hunt, D.J. Ponting, M. Segall

9:30 Intermission.

9:45 CINF 108. Signals lead discovery as the Corteva Cheminformatics Workbench. D. Tomandl, S. Smith, J. Wilmot

10:10 CINF 109. Probing allosteric modulators of AMP-activated protein kinase. X. Hu, J.J. Marugan, W. Zheng

10:35 CINF 110. Underlying scientific evidence discovery for FDA orphan drug designations from the GARD integrative knowledge graph: Towards drug discovery for rare diseases. Q. Zhu, D. Nguyen, N. Southall

 

Connecting Safety, Education, Training & Productivity in Analytical Laboratories

Sponsored by ANYL, Cosponsored by CCS, CHAS, CINF and PRES

TUESDAY AFTERNOON

 Section A

Omni San Diego Hotel
Grand Ballroom A

Machine Learning & Artificial Intelligence in Computational Chemistry

Drug Discovery

T. Robertson, Organizer, Presiding

1:30 Introductory Remarks.

1:35 CINF 111. Explore, exploit, and extrapolate: How AI-driven SAR navigation facilitates lead optimisation in drug discovery. D. Marcus, C. Luscombe, S. Pickett, S. Senger, D. Green

2:05 CINF 112. AI-driven drug design across the discovery spectrum: Case studies. J.H. Griffin

2:35 CINF 113. What compound to synthesize next? How machine learning and artificial intelligence impact compound optimization. D. Kuhn, K. Preuer, M. Krug, G. Klambauer, S. Hochreiter, F. Rippmann

3:05 Intermission.

3:25 CINF 114. Pretraining deep learning molecular representations for property prediction. B. Liu, W. Hu, J. Leskovec, P. Liang, V.S. Pande

3:55 CINF 115. Modeling protein flexibility with conformational sampling improves ligand pose and bioactivity prediction. K.A. Stafford, J. Sorenson, I. Wallach

4:25 CINF 116. Machine learning for the discovery of αVβ6 integrin antagonists. J.D. Hirst, S. Oatley, E. Guest, T. Gaertner, S.J. MacDonald

4:55 Concluding Remarks.

 Section B

Omni San Diego Hotel
Grand Ballroom D

One Million Crystal Structures: A Wealth of Structural Chemistry Knowledge

M. Stahl, Organizer
H. Abourahma, I. Bruno, Organizers, Presiding

1:30 Introductory Remarks.

1:40 CINF 117. One million crystal structures in the CSD: Cause for celebration, cause for consideration. R. Taylor, I. Bruno

2:10 CINF 118. Leveraging the CSD's one million structures in course-based undergraduate research experience. H. Abourahma, A. Sarjeant

2:35 CINF 119. Use of the Cambridge Structural Database in the undergraduate chemistry curriculum. A.T. Royappa

3:00 CINF 120. Examining research data through a crystal lens: Teaching students about primary data, data representation, and data management using crystal structure databases. J.N. Currano

3:25 Intermission.

3:40 CINF 121. Materials genome approach to functional materials discover using the CSD. K.R. Cousins, S.B. Rodriguez

4:05 CINF 122. Building a collection of metal–organic frameworks in the Cambridge Structural Database for materials discovery. D. Fairen-Jimenez

4:30 CINF 123. Improved crystal structure determination from powder diffraction data using the Cambridge Structural Database system. K. Shankland, E. Kabova, J. Cole

4:55 CINF 124. Million opportunities: Using the CSD to design color changing molecular switches. P.R. Raithby

 Section C

Omni San Diego Hotel
Grand Ballroom E

Biologic Informatics

R. J. Bienstock, Organizer, Presiding

1:30 Introductory Remarks.

1:35 CINF 125. Biologics information in PubChem. J. Zhang, P. Thiessen, T. Cheng, B. Shoemaker, E. Bolton, N. O'Boyle, R.A. Sayle

2:00 CINF 126. Current progress in HELM representation, integration, and data migration. D. Deng, T. Yuan, J. Lee, R. Hotchandani

2:25 CINF 127. Representational and algorithmic challenges in biologic informatics 2019. R.A. Sayle, N. O'Boyle

2:50 Intermission.

3:00 CINF 128. Notation for identification of glycans contained in glycoproteins, glycolipids, and other biomolecular structure data. I. Yamada, N. Miura, S. Tsuchiya, K.F. Aoki-Kinoshita

3:25 CINF 129. Trends in biologics research and development: Analytic studies based on CAS-curated data. C.Y. Liu, Y. Li, Y. Deng

3:50 CINF 130. Biosequence searching: How CAS is expanding workflow solutions for IP searchers and beyond. R.J. Walczak

 

WEDNESDAY MORNING

 Section A

Omni San Diego Hotel
Grand Ballroom A

Machine Learning & Artificial Intelligence in Computational Chemistry

Materials Science

T. Robertson, Organizer
Y. An, Presiding

8:30 Introductory Remarks.

8:35 CINF 131. Pesticide quantitative structure-greenhouse-activity relationship models. D. Tomandl, C. Klittich, J. Herbert, N.M. Satchivi, D. Demeter

9:05 CINF 132. Pore volumes and surface areas of metal–organic frameworks as descriptors for materials discovery. A. Mroz, C.H. Hendon

9:35 CINF 133. Artificial neural network-based approach to thermodynamic property estimation. R. Van de Vijver, P. Plehiers, P. Verberckmoes, G.B. Marin, C.V. Stevens, K. Van Geem

10:05 Intermission.

10:25 CINF 134. Persistent homology for chemical applications: Story of birth and death. K.D. Vogiatzis, A. Cherne, J.K. Kirkland, V. Maroulas, C. Putman Micucci, J. Townsend

10:55 CINF 135. ML models that both learn and teach chemistry via partitioning reactive trajectories by reaction product in phase space using support vector machines. G. Grazioli, S. Roy, C.T. Butts

11:25 CINF 136. Deep neural network model for MD-level packing density predictions and its application in the study of 1.5 million organic molecules. J. Hachmann

11:55 Concluding Remarks.

 Section B

Omni San Diego Hotel
Grand Ballroom D

One Million Crystal Structures: A Wealth of Structural Chemistry Knowledge

I. Bruno, M. Stahl, Organizers
H. Abourahma, Organizer, Presiding

9:00 Introductory Remarks.

9:05 CINF 137. Pervasive approximate symmetry in P1 and high-Z’ organic crystals: Implications for crystal nucleation. C.P. Brock

9:30 CINF 138. One million crystal structures: One million disappearing polymorphs waiting to happen? J. Helfferich, J. van de Streek, M. Neumann

9:55 CINF 139. What the Cambridge Structural Database tells us about hydrates. J. Werner, J.A. Swift

10:20 CINF 140. Energetics of co-crystal formation: Informing prediction through combining the database with large scale simulations and machine learning. G.M. Day, C.R. Taylor, D. McDonagh, W. Fyffe, C. Skylaris

10:45 Intermission.

11:00 CINF 141. Using knowledge-based tools to evaluate solid-form design and risk assessment. B. Sandhu, C.B. Aakeroy, S.M. Reutzel Edens, A. Sarjeant, S. Vyas

11:25 CINF 142. What did the CSD ever do for drug discovery? J. Liebeschuetz

11:50 CINF 143. Improved structure-based drug design with one million small molecule crystal structures. B. Kuhn

 Section C

Omni San Diego Hotel
Grand Ballroom E

Web-Based Chemistry Databases

A. J. Williams, Organizer
C. Grulke, A. Williams, Presiding

8:00 Introductory Remarks.

8:05 CINF 144. Computational database for first-row transition metals. K. Basemann, A. Leffel, A.D. Sadow, T.L. Windus

8:25 CINF 145. Open chemistry: Democratizing web-based chemistry databases. M.D. Hanwell, C. Harris, A. Genova, M. El Khatib, M. Haghighatlari, J. Hachmann, W. Dejong

8:45 CINF 146. KinaMetrix: Web resource to investigate kinase conformations and inhibitor space. R. Rahman, P.M. Ung, A. Schlessinger

9:05 CINF 147. Structure-based search of chemical libraries with Pharmit. D. Koes

9:25 CINF 148. Molecular malthusianism? Next three logs of the growth of purchasable chemical space. J.J. Irwin

9:45 Intermission.

10:00 CINF 149. Searching for similar reactions and molecules using the power of graph databases and the graph edit distance metric. V. Delannee, M.C. Nicklaus

10:20 CINF 150. Helping chemists identify new opportunities during chemistry research: Building and turning high-quality data into actionable insights. J. Swienty Busch

10:40 CINF 151. Challenges and opportunities of delivering structural data on the web. M.P. Lightfoot, I. Bruno, S. Ward

11:00 CINF 152. Withdrawn.

11:20 CINF 153. PubChem: Improving access to chemical information on the web. A. Gindulyte

WEDNESDAY AFTERNOON

 Section A

Omni San Diego Hotel
Grand Ballroom A

Machine Learning & Artificial Intelligence in Computational Chemistry

New Methods

T. Robertson, Organizer
K. Marshall, Presiding

1:30 Introductory Remarks.

1:35 CINF 154. Neural network potential for modeling radical reactions. R. Messerly, P. St. John, A.E. Roitberg, S. Kim

2:05 CINF 155. Predicting NMR in real-time through message-passing neural network. Y. Guan, R.S. Paton

2:35 CINF 156. Practical applications of deep learning to imputation of drug discovery data. T. Whitehead, B. Irwin, P. Hunt, M.D. Segall, G. Conduit

3:05 Intermission.

3:25 CINF 157. Protein binding site fingerprinting for activity screening in machine learning. B. Bergman, K.A. Stafford, D. Bernard, S. Schroedl

3:55 CINF 158. Multiagent consensus equilibrium (MACE) for addressing the scaling challenges of computational chemistry. J.R. Ulcickas, G.J. Simpson

4:25 CINF 159. New approach to regression uncertainty analysis and applications to drug design. M. Waldman, R. Clark

4:55 Concluding Remarks.

 Section B

Omni San Diego Hotel
Grand Ballroom D

One Million Crystal Structures: A Wealth of Structural Chemistry Knowledge

H. Abourahma, M. Stahl, Organizers
I. Bruno, Organizer, Presiding

1:30 Introductory Remarks.

1:35 CINF 160. Insights from CSD crystallographic data applied to drug discovery. N. Nevins

2:00 CINF 161. What fragment hit to follow and how? Using hotspots to prioritise chemistry resources. M. Smilova, P. Curran, C. Radoux, W. Pitt, J. Cole, A. Bradley, B. Marsden

2:25 CINF 162. Traversing interoperability: Drug development harnessing the CSD and PDB. A. Brink

2:50 Intermission.

3:05 CINF 163. Semantic representation of CIF files: Mining crystal structures in the CSD. S.J. Chalk

3:30 CINF 164. Learning from a database of a million crystalline materials. R.I. Cooper

3:55 CINF 165. From structure to crystallisation and manufacturing: Journey in applications of the CSD. C.C. Wilson

4:20 CINF 166. New frontiers beyond one million: New horizons for structural chemistry. J. Harter, I. Bruno

 Section C

Omni San Diego Hotel
Grand Ballroom E

Web-Based Chemistry Databases

A. J. Williams, Organizer
C. Grulke, A. Williams, Presiding

1:30 CINF 167. US EPA CompTox Chemicals Dashboard: Integrating chemistry and biology data to serve computational toxicology and environmental science. A.J. Williams, C. Grulke, A. Richard, R. Judson, G. Patlewicz, I. Shah, J. Wambaugh, K. Paul-Friedman, J. Dunne, J. Edwards

1:50 CINF 168. Lessons learned in building the CompTox Chemicals Dashboard: Engineering a more sustainable web-based chemical database. C. Grulke, A.J. Williams, A. Singh, J. Dunne, A. Richard, J. Edwards

2:10 CINF 169. In the world of free, is there room for subscription solutions? J.W. Taylor, M.A. Pozenel

2:30 CINF 170. Google BigQuery for analysis of scientific datasets. S. Boyer, I. Wetherbee, L. Weber, J. Frommer

2:50 CINF 171. Google BigQuery for analysis of scientific datasets: Interactive exploration and analysis of the data using KNIME analytics platform. G. Landrum, M. Pawletta, J. Prinz

3:10 Intermission.

3:25 CINF 172. ChEMBL, SureChEMBL and UniChem: Web-based chemistry databases for drug discovery and chemical research. R. Arcila

3:45 CINF 173. CIRCA: Your cheminformatics assistant. T.D. Griffin, E.W. Louie, S. Boyer, L. Anderson, K. Schmidt, D.P. Sanders

4:05 CINF 174. Transforming quality chemical data handbooks into web-based chemistry databases. J. Rumble, F. Macdonald

4:25 CINF 175. Does bigger mean better in the world of chemistry databases? A.J. Williams, C. Southan

4:45 CINF 176. Evolution of the public chemistry databases: Past and the future. V. Tkachenko, R. Zakharov

5:05 Concluding Remarks.

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