Division of Chemical Information: Abstract Submission

Submission Deadline: October 12, 2015

Program Chair(s): Erin Davis Elsa Alvaro

This table presents information regarding abstract submissions for the Division of Chemical Information.

Note: Submission deadlines and symposia are subject to change. Last updated November 25, 2015.

Title Type Organizer Cosponsor Symposium Description
Beyond Digitized Paper: The Next Generation of ELNs

Oral

Tracking and accessing laboratory data/experiments has evolved substantially since the initial deployments of 'digitized notebook' ELNS. Smarter approaches have led to a number of new mechanisms for tracking lab data and protocols, making data readily accessible, easily searchable. This symposium focuses on these new approaches. We invite talks and presentations exploring the next generation of tools and approaches to store and access laboratory notebook information
Chemical Information for Small Businesses & Startups

Oral

CPRM: Committee on Patents and Related Matters
SCHB: Division of Small Chemical Businesses

This symposium will discuss the chemical and patent information requirements for small businesses and startups, tools and resources available to and affordable by small businesses, and experiences of entrepreneurs in obtaining the information they need to run their businesses.
Chemistry, Data, & the Semantic Web: An Important Triple to Advance Science

Oral

The rapid pace of chemistry-related innovation is enabling great achievements in our society. Chemical informatics helps scientists locate and harness this progress. However, as the amount of available information grows, it is beyond the means of mere humans to interpret without help. Semantic data representation coupled with appropriate algorithms enables computers to organize and interpret available data for the scientist who wishes to use it. This session will explore and highlight advancements towards knowledge representation, including the role of chemical classification systems and semantic technologies.
CINF Scholarships for Scientific Excellence: Student Poster Competition

Poster

The international scholarship program of the Division of Chemical Information (CINF) of the American Chemical Society (ACS) co-sponsored by InfoChem (www.infochem.de) and Springer (www.springer.com) is designed to reward students in chemical information and related sciences for scientific excellence and to foster their involvement in CINF. Up to three scholarships valued at $1,000 each will be awarded at the 251th ACS National Meeting in San Diego, CA, March 13 - 17, 2016. Student applicants must be enrolled at a certified college or university; postdoctoral fellows are also invited to apply. They will present a poster during the Welcoming Reception of the Division on Sunday evening at the National Meeting. Additionally, they will have the option to also show their poster at the Sci-Mix session on Monday night. To apply, please inform the Chair of the selection committee, Stuart Chalk at schalk@unf.edu that you are applying for a scholarship. Abstracts for the poster must be submitted electronically through MAPS (http://maps.acs.org). Additionally, please send to me by January 31, 2016, a 2,000-word abstract in electronic form describing the work to be presented. Any questions related to applying for one of the scholarships should be directed to the same e-mail address. Winners will be chosen based on contents, presentation and relevance of the poster and they will be announced during the Sunday reception. The contents shall reflect upon the student's work and describe research in the field of cheminformatics and related sciences.
Data Mining: Searching Non-covalent Interactions in Chemical Databases

Oral

COMP: Division of Computers in Chemistry

Sigma-hole interactions (such as halogen bonding, pnicogen bonding and chalcogen bonding) and pi interactions (pi- pi, cation- pi, and anion- pi) have gained increased attention in supramolecular chemistry and biochemistry. It has proven that mining chemical databases such as PDB and CSD have provided many insights in to such interactions. Data mining techniques have become increasingly important in chemistry as the chemical databases are growing exponentially with the emerging chemical information. The symposium focuses on uncovering the knowledge on these type of interactions using data mining approaches.
Driving Change: Impact of Funders on the Research Data & Publications Landscape

Oral

ORGN: Division of Organic Chemistry
MEDI: Division of Medicinal Chemistry

New policies imposed by funding agencies and organizations on output from funded research are rapidly changing the scholarly publishing and research data landscapes. There is an increasing global emphasis to make the results of publicly funded research widely available, including publications and/or data. Specific requirements differ by country, and also by funder. For instance, the Research Councils UK (RCUK) has a Contributed Access policy for the publication of peer-reviewed articles. In the United States, a 2013 White House directive required federal agencies to develop public access plans to federally funded research; many of these plans have been released in the last few months.This symposium aims to explore this rapidly evolving funding landscape and its impact on researchers, publishers, universities, libraries, and more. Presentations may focus on topics such as:How are different stakeholders (publishers, universities, libraries, OA advocates, etc.) responding to new policies and requirements regarding public access to research results?How do these public access policy frameworks differ?What are the challenges posed by these new policies and requirements?What are the implementation challenges?How will the new requirements affect researchers? And what services can be created to cater to their needs?
From Data to Prediction: Applying Structural Knowledge in Drug Discovery & Development

Oral

Collation and dissemination of experimental information is a crucial part of modern drug discovery. Chemists working in drug discovery have access to a wealth of chemical information from various data sources which can be used to inform and indeed drive prospective research. This session would highlight data repositories where such information has been collated, would showcase the methods used to apply information derived from such repositories efficiently, and will present examples of research that makes use of the available data to solve problems both of a chemical and biochemical nature. Wed solicit talks from our connections within academia and the pharmaceutical industry in these areas with a view to highlighting the benefits of data-driven applications to the computational chemist.Possible presentation themes which we could solicit talks for at such session: a)Use of structural information in compound design. b)Application of structural informatics in late stage drug discovery c)Application of structural informatics in early stage drug development. d)Data driven methods towards prediction of physical properties/crystalline properties/mechanical properties/solubility/polymorphs (possibly multiple talks). e)Crossing the boundaries between drug discovery and drug development using knowledge-based computational methods.
Global Initiatives in Research Data Management & Discovery

Oral

PHYS: Division of Physical Chemistry
MEDI: Division of Medicinal Chemistry
COMP: Division of Computers in Chemistry
ANYL: Division of Analytical Chemistry

There are a number of international and national initiatives aimed at defining the policies and infrastructure needed to ensure future long-term preservation, discovery, sharing and interoperability of research data. The aim of this session is to provide an overview of these initiatives and present related work taking place in different disciplines. It will include opportunities to discuss how the chemistry community might best engage with and learn from these activities.We invite talks that describe cross-disciplinary initiatives relating to research data management and discovery as well as those that present activity in this area specific to chemistry and related disciplines. We especially welcome presentations from experimentalists willing to share the challenges they face when handling chemistry data as a part of their daily work.
Linking Big Data with Chemistry: Databases Connecting Genomics, Biological Pathways & Targets to Chemistry

Oral

With the growth of genomic data, the ability to use and mine this data for drug targets and disease pathways depends on successful organization and linking of information within databases, and search algorithms. This symposium will discuss databases, database construction, and aspects of organizing genomic data and successfully mining it to link it with chemical structural data for drug design.
Reimagining Libraries as Innovation Centers: Enabling, Facilitating & Collaborating throughout the Research Life Cycle

Oral

For the past several years, new technologies and services are greatly changing the image of libraries. In higher education, librarians and information professionals are transforming the collections, services, and spaces that libraries provide to help advance research, learning community innovations, and facilitate collaborations with researchers. Libraries now house Maker Spaces, Media Centers, and other exciting spaces for creating and experimenting. Moreover, libraries are offering many non-traditional instruction and services such as advanced software training, data management and sharing assistance, exploration in scientific research methods and writing, and assistance with data visualization and analysis. In Chemistry, librarians have also started to collaborate with chemists on cheminformatics projects such as establishing infrastructure and metadata standards for broader data sharing. This session will explore how these innovative services in libraries have facilitated new collaborations between librarians/information professionals, faculty, researchers and students. Perspectives from any of these collaborating parties are welcome to contribute to this session.
Tomayto vs. Tomahto: Overcoming Incompatibilities in Scientific Data

Oral

We live in a time when the amount of scientific data grows rapidly. Computer hardware is getting faster by the minute; software algorithm is becoming smarter; advancement in laboratory technologies allows us to explore new chemical spaces; scientific literature is being digitalized for easier access. All these improvements have resulted in greater scientific data collection. However, a lack of industry standard, hardware/software incompatibilities, incorrect and duplicate data, etc. also make the analysis more and more challenging. This symposium will focus on current challenges and developments in dealing with data incompatibilities. Related research topics include, but not limited to: a)Data incompatibility caused by differences in hardware and software, e.g. migration from legacy systems to new systems. b)The importance of industry standard for scientific data. c)Curating and validating large databases, to remove incorrect data point and avoid duplicates. d)The advantages and disadvantages of Contributed source vs. proprietary. e)Collaboration within the scientific community in dealing with data compatibility.
General Papers

Oral

Informatics & Quantum Mechanics: Combining Big Data & DFT in Pharma & Materials

Oral

Density functional theory (DFT) has provided researchers in materials science with a valuable tool as quantum chemical calculation method for quite some time. In recent years, it has also found its use in biological applications such as drug discovery. However, performing DFT for a large set of complexes had been prohibitively expensive until quite recently. Now, there is a wave of efforts in applying DFT calculations to screening of materials or chemicals for specific properties. This session will showcase some of the frontrunners in this cutting edge research field. Possible invitees include researchers both in materials and pharmaceutical industries working with computational methods and informatics.
Sci-Mix

Poster