Download The Cambridge Crystallographic Data Centre (CCDC)

ABOUT
The CCDC is the trusted research institution responsible
for the 50-year old Cambridge Structural Database (CSD)
and its applications. Used by thousands of scientists in
industry and academia, the CSD is essential to unlock
knowledge and discovery potential from crystal structure
data.
THE CAMBRIDGE CRYSTALLOGRAPHIC
DATA CENTRE (CCDC)
CCDC SCIENTIFIC SESSIONS
249th American Chemical Society Annual Meeting &
Exposition, Denver, Colorado, USA
THE CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC)
Impact of crystal structures over the last, and next, 50 years
Suzanna Ward (CCDC)
Measuring the impact of scientific research is an important guide for fund distribution, individual researchers
Date: Sunday, March 22, 2015
and those engaged in the communication of scientific output. Traditional metrics use journal article citations
and impact scores; however there is increasing interest in alternative metrics that draw on other sources of
Time: 1:50pm - 2:15pm
Location: Conference Center, Room 110
data. How can scientific data repositories and databases help in understanding impact and what are the
challenges associated with this?
This presentation, timed to coincide with the 50th anniversary of the Cambridge Structural Database, will
ACS Division: [CINF] Division of Chemical
Information
What mechanisms can we put in place to help better track the reuse of data? And to what degree should we
Abstract Symposium Name: Defining
“Value” in Scholarly Communications;
Evolving Ways of Evaluating Impact on
Science
be concerned about quality vs quantity?
Paper ID: 2133204
Reporting and reuse of crystal structure data and knowledge
Dr. Ian Bruno (CCDC)
For half a century the Cambridge Crystallographic Data Centre (CCDC) has provided services that facilitate
Date: Monday, March 23, 2015
explore how we can measure the impact of 750,000 published crystal structures. We will soon be in receipt
of 100,000 structures per year. How can we measure the impact of structures individually and as a whole?
the reporting and reuse of small molecule crystal structure data. In recent years, we have evolved in order to
manage the deposition of almost 100,000 structures per year and respond to the changing demands and
Time: 3:45pm - 4:15pm
Location: Conference Center, Room 110
expectations around scientific communication. These changes build on CCDC's history of providing access to
datasets that support claims made in the scientific literature and of providing software applications that
unlock knowledge captured in around 750,000 crystal structures for reuse across chemistry domains. This
presentation, timed to coincide with the 50th anniversary of the Cambridge Structural Database, will describe
recent developments specifically targeted at improving the validation, discoverability and reuse of crystal
structure data and knowledge for current and future generations of researchers.
LIT-CCDC-TLS-001 v01
249th American Chemical Society Annual Meeting, Denver Colorado, USA - March 22 - 25, 2015
ACS Division: [CINF] Division of Chemical
Information
Abstract Symposium Name: Research
Results: Reproducibility, Reporting, Sharing &
Plagiarism
Paper ID: 2133199
Page 1 of 4
THE CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC)
Insights into hydration propensity from systematic analyses of water in
crystal structures
Dr Shyam Vyas (CCDC)
Molecules love to crystallise with water. The adaptive hydrogen bonding networks we see in small molecule
Time: 9:30am - 10:00am
lattices are frequently a thing of beauty. However, the technical analysis of such networks can be daunting.
Location: Conference Center, Mile High
Ballroom 4F
It is also challenging to predict whether a molecule is likely to form a hydrate in the crystalline form and, if
Date: Tuesday, March 24, 2015
so, how stable such a form would be. We can also apply the analysis of hydration in small molecule lattices
to protein-ligand systems.
Many of the water patterns are common in macromolecular and small molecule systems and we are teased
with the seductive possibility of using our knowledge derived from the water molecules placed in small
ACS Division: [COMP] Division of
Computers in Chemistry
Abstract Symposium Name: Computational
Study of Water
molecule structures to help understand the affinity and solubility of drug molecules. This presentation, timed Paper ID: 2133840
to coincide with the 50th anniversary of the Cambridge Structural Database will demonstrate how we can
efficiently analyse hydrated structures and use this information in drug discovery and development.
Insights into molecular similarity from crystal structures
Dr Colin Groom (CCDC)
The output of every published crystal structure determination of a small organic molecule is available for all.
Date: Tuesday, March 24, 2015
Data from these experiments not only teaches us about the structure of molecules, it also informs us of their
interactions. When crystallizing, a molecule creates its own most preferred environment. This has given us
Time: 1:35pm - 2:00pm
Location: Conference Center, Room 110
invaluable insights into molecular recognition. But a comparison of these environment allows us to do
something more – to compare molecules based on their interaction preferences. This presentation, timed to
coincide with the 50th anniversary of the Cambridge Structural Database, will highlight how Full Interaction
Maps describe the environment around a molecule in a lattice and can be used to compare molecules – from
the perspective of one molecule looking at another. We will also see how experimentally derived interaction
fields can be used in virtual screening approaches.
LIT-CCDC-TLS-001 v01
249th American Chemical Society Annual Meeting, Denver Colorado, USA - March 22 - 25, 2015
ACS Division: [CINF] Division of Chemical
Information
Abstract Symposium Name: Molecular &
Structural 2D & 3D Chemical Fingerprinting:
Computational Storing, Searching, &
Comparing Molecular & Chemical Structures
Paper ID: 2133251
Page 2 of 4
THE CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC)
Using crystal structures to understand pharmaceutical materials
Dr Shyam Vyas (CCDC)
Given the overwhelming proportion of small-molecule pharmaceutical therapies that are administered as
Date: Tuesday, March 24, 2015
crystalline solids, it should come as little surprise that the 750,000 crystal structures available to all can play
a huge role in successfully developing the solid form of a compound, through the selection of the
formulation with optimal physical properties. The geometrical insights and understanding of molecular
interactions, from tens of millions of experimental observations allows us to build a probabilistic framework,
in which we can understand the likely issues and opportunities presented to us for any molecule. This
presentation, timed to coincide with the 50th anniversary of the Cambridge Structural Database, will outline
Time: 2:00pm - 2:30pm
Location: Conference Center, Mile High
Ballroom 1F
ACS Division: [COMP] Division of
Computers in Chemistry
how we can apply such a framework to determine the best strategy of taking a clinical candidate from
Abstract Symposium Name: Materials
Science
molecule, to approved API.
Paper ID: 2133770
Small molecule crystal structures in drug discovery and development
Dr Colin Groom (CCDC)
The modern drug discovery scientist is bathed in structural information. Crystal structures of molecular
Date: Wednesday, March 25, 2015
targets can now be determined for almost every target class, often with ligands of interest. Many a drug
discovery story tells of the involvement of structure-based drug design. But even more pervasive is the role
of small molecule crystal structures. So much so, that the contribution of structural chemistry to drug
discovery programs often goes unnoticed. This presentation, timed to coincide with the 50th anniversary of
the Cambridge Structural Database will outline the immense contribution structural chemistry has made,
and can make, to affinity optimisation, selectivity tuning, SAR determination, solubility enhancement,
isostere selection, scaffold hopping, bioavailabilty, distribution and solid form optimisation.
Time: 1:30pm - 2:00pm
Location: Conference Center, Mile High
Ballroom 4E
ACS Division: [COMP] Division of
Computers in Chemistry
Abstract Symposium Name: Drug
Discovery: Ligand-Based
Paper ID: 2133281
LIT-CCDC-TLS-001 v01
249th American Chemical Society Annual Meeting, Denver Colorado, USA - March 22 - 25, 2015
Page 3 of 4
THE CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC)
Communicating crystal structures: Successes, challenges, and opportunities
Dr. Ian Bruno (CCDC)
The Crystallographic Information Framework (CIF) has had a transformative effect on the communication
Date: Wednesday, March 25, 2015
and publication of crystal structure determinations since the crystallographic community widely adopted it
in the 1990s. CIF combines both data and textual information relating to an experiment and has enabled
Time: 3:20pm – 3:50pm
Location: Conference Center, Room 110
streamlined workflows for validation, publishing and archive of crystal structure determinations. This
presentation, timed to coincide with the 50th anniversary of the Cambridge Structural Database, will reflect
on reasons for the successful adoption of CIF, future opportunities for building on the framework and lessons
ACS Division: [CINF] Division of Chemical
Information
and challenges of linking the results of a crystal structure determination to a reliable representation of the
Abstract Symposium Name: Development
& Use of Data Format Standards for
Cheminformatics
chemical substance studied.
Paper ID: 2133189
Experimentally derived interaction fields as a basis for ligand-based virtual
screening
Dr Colin Groom (CCDC)
The crystal structures of molecules tell us much more than their geometry – they tell us about their
Time: 3:30pm - 4:00pm
interactions with each other. Small molecule crystals are a superb surrogate for protein-ligand complexes,
Location: Conference Center, Mile High
Ballroom 4E
that may be applicable to the communication of data from other domains. It will also describe the benefits
which simply contain a subset of the chemical functionality we see in small molecule crystal lattices. Our
understanding of the preferred interactions of small molecules has supported the development of a
molecular optimisation framework, which we can apply to many problems in drug discovery. One such
problem – the need to overlay molecules in a biologically relevant manner and identify molecules with the
Date: Wednesday, March 25, 2015
ACS Division: [COMP] Division of
Computers in Chemistry
potential for similar interactions will be addressed. In addition, this presentation, timed to coincide with the
Abstract Symposium Name: Drug
Discovery: Ligand-Based
50th anniversary of the Cambridge Structural Database will show how the experimentally determined
Paper ID: 2133259
interaction fields of molecules can be used in virtual screening approaches.
LIT-CCDC-TLS-001 v01
249th American Chemical Society Annual Meeting, Denver Colorado, USA - March 22 - 25, 2015
Page 4 of 4