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Department of Biochemistry

Seminar Room

South Parks Road

Oxford

OX1 3QU

United Kingdom

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TL;DR: CCK-10, the 10th of our new series of meetings for computational chemists, cheminformaticians, and molecular modelers, is on Wednesday, December 6th, 2017, at 5 pm in the Seminar Room, Department of Biochemistry, University of Oxford, South Parks Road, Oxford OX1 3QU. This will follow the CCK-10 Hackathon taking place earlier in the day.

Dear Friends and Colleagues,

Please join us for our next "Comp Chem Kitchen", CCK-10, at 5-6 pm on Wednesday, December 6th, 2017, in the Seminar Room, Department of Biochemistry, South Parks Road, Oxford. We are pleased to announce Dr. Andrew Maloney from the Cambridge Crystallographic Data Centre, will be speaking:

  • Dr. Andrew Maloney (Research and Applications Scientist, Cambridge Crystallographic Data Centre): "Can we design drugs like we design airplanes? – The ADDoPT Project and the CCDC"

    Pharmaceutical development currently stands poised to benefit from the big data revolution, but not equipped with a platform to reap the potential rewards. The vision of the Advanced Digital Design of Pharmaceutical Therapeutics (ADDoPT) project is to obtain a more sophisticated definition, design and control of optimised pharmaceutical manufacturing processes using data analysis and modelling on a large scale.

    The ADDoPT consortium is made up of a variety of pharmaceutical companies, small and medium enterprises and research organisations, each with vast repositories of drug product property and processing data. At the heart of this is the Cambridge Structural Database (CSD), the world’s most comprehensive database of small molecule crystal structures. By linking this wealth of manufacturing data gained from across the ADDoPT consortium back to knowledge of molecular and crystal structures, an unprecedented perspective of drug product design can be obtained.

    Working as part of the ADDoPT collaboration, the CCDC is making use of the thousands of drug crystal structures in the CSD to establish the key links between structural features and potential formulation issues. By applying a solid-form informatics approach, the CCDC is directing the development and application of predictive tools that exploit our understanding of crystalline structures. These tools will then be applied to support the design of more robust manufacturing processes and the identification of the most appropriate formulation decisions.


Lightning Talks:

  • CCK-10 Hackathon Participants: "Lightning Summaries of Hacked Projects".


Get in touch if you would like to give a 5 minute talk at a future CCK on your latest research or give a quick demo your latest programming project, or even to nominate someone (students, postdocs, professionals, PIs, Emeritus Professors). The talks usually resemble one of the following styles:

  • an overview of computational chemistry in your research;
  • a (live!) demonstration of some software that you are developing or using; or
  • a summary of a computational chemistry paper, method, programming language, or tool that you’ve seen recently.

Refreshments will be provided, including beer.

We would like to thank the University of Oxford MPLS Network and Interdisciplinary Fund for making CCK possible.

About CCK

Comp Chem Kitchen is a regular forum and seminar series to hear about and discuss computational methods for tackling problems in chemistry, biochemistry and drug discovery. It focuses principally on cheminformatics, computational chemistry, and molecular modelling, and overlaps with neighboring areas such as materials properties and bioinformatics.

We’re keen to encourage people involved in coding and methods development (i.e. hackers, in the original untarnished sense of the word) to join us. Our hope is that we will share best practices, even code snippets and software tools, and avoid re-inventing wheels.

In addition to local researchers, we invite speakers from industry and non-profits from time to time, and occasionally organize software demos and tutorials.

If you're interested in giving a talk, here are some possible topics:

  • Software development (e.g.: Python, C, C++, CUDA, shell, Matlab);
  • Optimizing force field parameters & EVB models;
  • Cheminformatics (e.g.: RDKit);
  • X-ray and NMR crystallography, including small molecule and macromolecular;
  • Protein & RNA modeling, including Molecular Dynamics;
  • Virtual screening and Docking;
  • Machine Learning;
  • Quantum Methods, including DFT.

Bring your laptops, by the way, if you have something you'd like to show!

Want to speak? Ideas for speakers?

* If you have ideas for speakers, or would like to give a talk, let us know. We also invite lightning talks of 5 minutes (or fewer) from attendees, so if you have some cool code you’ve been working on and would like to demo, bring your laptop, smartphone, tablet, (wearable?) and tell us all about it. *

Please pass this message on to friends, colleagues, and students who may be interested too!

The main CCK web site is: http://compchemkitchen.org/
Follow us on Twitter: @CompChemKitchen
See you soon! We’re looking forward to seeing and hearing about the diverse range of computational molecular science that you’re cooking up...

—Garrett, Richard, Phil and Rob

garrett.morris@stats.ox.ac.uk
richard.cooper@chem.ox.ac.uk
philip.biggin@bioch.ox.ac.uk
robert.paton@chem.ox.ac.uk


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Location

Department of Biochemistry

Seminar Room

South Parks Road

Oxford

OX1 3QU

United Kingdom

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