TL;DR: CCK-8, the 8th of our new series of meetings for computational chemists, cheminformaticians, and molecular modelers, is on Thursday, October 26th, 2017, at 5 pm in the Seminar Room, Department of Biochemistry, University of Oxford, South Parks Road, Oxford OX1 3QUFree tickets are available.


Dear Friends and Colleagues,

Please join us for our next “Comp Chem Kitchen”, CCK-8, at 5-6 pm on Thursday, October 26th, 2017, in the Seminar Room, Department of Biochemistry, South Parks Road, Oxford. We are really pleased to announce Prof. Alpha Lee from the Department of Physics, University of Cambridge, UK, will be speaking:

  • Prof. Alpha Lee (Cambridge): Exploring chemical space using random matrix theoryDeveloping computational methods to explore chemical space is a major challenge for drug discovery. The challenge is often the limited number of experimental measurements relative to the vast chemical space. I will discuss a mathematical framework, inspired by random matrix theory, which allows us to remove noise due to finite sampling and identify important chemical features. I will illustrate this framework with three examples: predicting protein-ligand affinity [1], optimal design of experiments by combining coarse and fine measurements [2], and inferring a generative model in chemical space by combining Ornstein-Zernike theory with deep learning [3].[1] A. A. Lee, M. P. Brenner and L. J. Colwell, Proc. Natl. Acad. Sci. U.S.A., 113, 13564 (2016);
    [2] A. A. Lee, M. P. Brenner and L. J. Colwell, Phys. Rev. Lett., accepted (2017) arXiv:1702.06001 [PDF];
    [3] A. A. Lee, arXiv:1706.08466 (2017) [PDF].

Lightning Talks:

  • Simon Nadal (Groups of Prof. Ben Davis, CRL; and Prof. Shabaz Mohammed, Biochemistry): “SILCS simulations in preclinical drug discovery“.
  • Anthony Aimon (Visiting Scientist, OxXChem, i04-1 Beamline, Diamond Light Source): “Opentrons: Automated Organic Synthesis made easy“.

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:
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

[email protected]
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Forthcoming CCK schedule

Meetings this term

CCK-8 Thursday 26th October (3rd week) 5-6pm Biochemistry Seminar Room

CCK-9 Thursday 9th November (5th week) 5-6pm Biochemistry Seminar Room

CSD / data visualisation hackathon & CCK-10 Wednesday 6th December (9th week) Biochemistry Computer Suite and Seminar Room

All welcome. Beer and refreshments provided. Please register in advance to help keep our catering projections accurate.

Request and suggestions for speakers

Suggestions for speakers are always welcome. Five-minute talks on any CCK related topic are welcome. These range from introductions to your research, and requests for help and collaborations, to expounding the virtues of your favourite programming environment, or a quick analysis of a recent comp chem paper.

Drop us a line if you wish to get involved or make any suggestions.


Phil Biggin (Biochem) [email protected]

Richard Cooper (Chem) [email protected]

Garrett Morris (Stats / SABS) [email protected]