Job: Computational Chemist at Oxford Drug Design

Posted on by

Oxford Drug Design is a unique biotechnology company. Supported by a proprietary set of computational chemistry methods developed in-house over the past 15 years, we are discovering new antibiotics to address the urgent threat of multi-drug resistant infections. Following success in obtaining funding from Innovate UK, the UK’s Innovation agency, we are expanding our computer-aided drug design (CADD) team.

Your Role:

  • Develop and validate novel CADD methodology in the areas of machine learning, statistical methods, chemogenomics and computational chemistry, working in a multidisciplinary team of internal and external colleagues, and be a key contributor to their success.
  • Use a diverse array of computational technology to devise hypotheses for structure-activity relationships and compounds to test these hypotheses, focused on our antibiotic drug discovery portfolio.
  • Maintain and build our internal cheminformatics databases and search technologies.
  • Maintain awareness of the latest technologies and developments in CADD and project areas.
  • Maintain an internal and external scientific presence by authoring significant scientific presentations and publications. 

Who you are:

You will hold a PhD (or equivalent experience) in computer science, machine learning, computational chemistry, or a related field. Industry experience would be an advantage. You are expected to have a high degree of independence and self-motivation. Ideally, your background would include some of the following:

  • Expertise in machine learning and other statistical approaches to data analysis and model generation.
  • Expertise in scientific computing, and good programming skills (Python, C++ and Java skills are particularly relevant).
  • Expertise in using cheminformatics techniques and relational databases.
  • Knowledge of computational chemistry and medicinal chemistry concepts is an advantage.
  • Very good written and verbal communication skills.

Please note that candidates must be eligible and able to work in the UK. Please include details of your eligibility with your application.

To apply, please send a CV and covering letter by 23 April-2019, quoting reference CC19-1, to: contactus@oxforddrugdesign.com

Oxford Drug Design Ltd., Oxford Centre for Innovation, New Road, Oxford, OX1 1BY, UK Telephone: +44 (0)1865 261469

Job: RSE position in Oxford Protein Informatics Group

Posted on by

Applications are invited for the post of Research Software Engineer within the Oxford Protein Informatics Group, http://opig.stats.ox.ac.uk/  (OPIG).

OPIG has developed a large number of world leading computational tools primarily in immunoinformatics which have proved to be of high interest to several pharmaceutical companies. These tools are open source and freely available to all users, academic and commercial. This open strategy has meant that the user base for the tools is broad both within academia and industry. Several of these tools have been taken in-house by pharmaceutical companies. This role is part of the team that supports these companies with deployment, maintenance, future developments, and integration with their own in-house systems and requirements.

Alongside working with the pharmaceutical companies, the postholder will carry out research and develop novel methodologies in at least one of the areas of research in OPIG.

This exciting position is unique within the University and will provide an unrivalled and privileged opportunity to interact directly with a highly productive academic group and many pharmaceutical companies.

More details can be found here:

https://www.recruit.ox.ac.uk/pls/hrisliverecruit/erq_jobspec_version_4.display_form?p_company=10&p_internal_external=E&p_display_in_irish=N&p_process_type=&p_applicant_no=&p_form_profile_detail=&p_display_apply_ind=Y&p_refresh_search=Y&p_recruitment_id=138970

Please share with anyone who may be interested.  The closing date for applications is the 29th April, 2019.

Should you have any questions, please do not hesitate to contact:

Prof. Charlotte M. Deane,

Professor of Structural Bioinformatics & Head of Department,

Department of Statistics, University of Oxford, 24-29 St Giles’, Oxford, OX1 3LB, U.K.

Head of the Oxford Protein Informatics Group.

Website: http://opig.stats.ox.ac.uk/

PA: hodpa@stats.ox.ac.uk | 01865 281252

CCK-14 Hackathon-2: 13 December 2018

Posted on by

TL;DR: CCK-14 Hackathon-2:  Thursday, December 13th, 2018, from 10 am – 5 pm in the Computer Suite, Department of Biochemistry, University of Oxford, South Parks Road, Oxford OX1 3QU, will be followed by a wrap up in Biochemistry’s Seminar Room 5-6 pm. Bring your own ideas and programming problems, and join experts from the Cambridge Structural Database to learn about their Python API. Pizza provided. Hackathon tickets are limited, so please book by December 11th, 2018. Hackathon tickets are limited, so please book by December 11th, 2018.

 

Dear Friends and Colleagues,

Please join us for our next “Comp Chem Kitchen” CCK Hackathon, 10 am – 5 pm on Thursday, December 13th, 2018, in the Computer Suite, Department of Biochemistry, South Parks Road, Oxford. Cambridge Crystallographic Data Centre will be present to help out on projects using the the CSD Python API.

Registration now open: places are limited; please register before December 11th, 2018.

The hackathon will follow this format:

In advance: assembly of ideas and teams via website. On the day:

  • 10.00 am: Introduction. 
    • Assemble 4-8 teams with some expertise in each.
  • 10.30 am – 12.30 pm: Hacking – design and tools
  • 12.30 – 1.00 pm: Five min updates / requests for input and help
  • 1.00 – 2.00 pm: Lunch
  • 2.00 – 5.00 pm: Hacking
  • 5.00 – 6.00 pm: Lightning summaries of hacked projects.

Pizza and refreshments will be provided.

 

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!

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

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

CCK-13 & MGMS: Molecular VR

Posted on by

Please join us for our next “Comp Chem Kitchen”, CCK-13, being jointly held with the Molecular Graphics and Modelling Society:

We are  very pleased to announce Dr David Glowacki from the University of Bristol will be talking and giving live demonstrations of his molecular virtual reality system. He will also be presented with his MGMS Silver Jubilee Award. David’s work has been featured in The New York Times: “It’s Time for a Chemistry Lesson. Put on Your Virtual Reality Goggles.”

If you’re curious and would like to try out molecular VR, please come along!

David R. Glowacki: “Carrying out nano-molecular surgery in virtual reality”

  • School of Chemistry, University of Bristol, Bristol, BS8 1TS, UK
  • Department of Computer Science, University of Bristol, BS8 1UB, UK
  • Pervasive Media Studio, Watershed, 1 Canons Rd, Bristol BS1 5TX, UK
  • drglowacki@gmail.com

Over the past several years, we have been developing a framework for interactive molecular dynamics in a multiuser virtual reality (VR) environment, which combines rigorous cloud-mounted atomistic physics simulations with commodity VR hardware. [1] It allows users to visualize and manipulate, with surgical precision, the structures of complex molecular structures whose dynamics are simulated in real-time onenterprise cloud architectures. [2] It also enables multiple users to inhabit the same virtual environment, facilitating new classes of digital interaction between those users – e.g.,enabling them to pass rigorously simulated virtual objects between one another. This represents a qualitatively new kind of virtual experience beyond what is presently possible even within the large-scale immersive stereoscopic CAVE environments. We have recently completed a series of controlled user studies to evaluate the benefit that this VR framework provides in accelerating research tasks which require sophisticated 3d spatial reasoning (threading methane through a nanotube, changing the screw-sense of a helical molecule, and tying a protein knot). Our studies quantitatively demonstrate that the interactive VR environment allows users to complete sophisticated 3d spatial modelling tasks more quickly than they can using more conventional screen-based interfaces like mice or tablets, especially for tasks like protein knotting which are intrinsically 3d. We have now begun to extend this framework to accelerate progress in nanoscale molecular engineering areas including conformational mapping, drug-protein binding, [3] synthetic biology, and catalyst design. More broadly, our findings highlight the potential of VR in scientific domains where 3-dimensional dynamics matter, spanning scientific research, communication, and education.

  1. O Connor et al., “Sampling molecular conformations and dynamics in a multi-user virtual reality framework”, 2018, Science Advances.
  2. https://vimeo.com/244670465.
  3. https://vimeo.com/296300796.

 

Free tickets are available, and refreshments will be provided, including beer.

Future Lightning Talks

We love to hear from you! Get in touch if you would like to give a 5 minute Lightning Talk at a future CCK on your latest research or give a quick demo of your latest programming project, or even to nominate someone you’d like to hear from (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.

 

We would like to thank the University of Oxford’s 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

CCK-12

Posted on by

TL;DR: CCK-12, the next in our series of meetings for computational chemists, cheminformaticians, and molecular modelers, will be on Tuesday, September 4th, 2018, at 5 pm in the Seminar Room, Department of Biochemistry, University of Oxford, South Parks Road, Oxford OX1 3QU. Free CCK-12 tickets are available.

 

Dear Friends and Colleagues,

Please join us for our next “Comp Chem Kitchen”, CCK-12, at 5-6 pm on Tuesday, September 4th, 2018, in the Seminar Room, Department of Biochemistry, South Parks Road, Oxford. We are  very pleased to announce Prof. Alessandro Contini from the Department of Pharmaceutical Sciences, Università degli Studi di Milano, Italy, will be speaking:

  • Prof. Alessandro Contini (Department of Pharmaceutical Sciences, Università degli Studi di Milano, Italy): “Nwat-MMGBSA: mixing implicit and explicit solvation for a better prediction of relative binding energies“.

— MM-PBSA is a rather popular method, often used in binding energy calculations. Both strengths and weaknesses depend on the use of implicit solvation, that abolishes the energy fluctuations due to the rearrangement of water molecules but loses the contribution of explicit interactions between solute and solvent to the binding energy. Nwat-MMGBSA is a variant of MM-PB/GBSA thought to correct this last issue. Nwat-MMGBSA is based on including a fixed number of explicit water molecules that, in each frame of a molecular dynamics (MD) trajectory, are the closest to the ligand. The method provided improvements in the correlation between predicted and experimental binding energies in both ligand-receptor1 and protein-protein complexes,2 compared to standard MM-GBSA, with a negligible increase in cost. A set of scripts has been designed to automatically perform a structure based virtual screening workflow, including library preparation, docking, parameterization, MD and Nwat-MMGBSA rescoring, using non-commercial software.3 The full workflow, using an optimized setup, takes about 2h/ligand on a standard workstation equipped with a relatively cheap GPU card. In this talk, I will present some examples, discussing strengths, weaknesses and outlooks for this method.

1. Maffucci & Contini (2013) J. Chem. Theor. Comput., 9, 2706.
2. Maffucci & Contini, (2016) J. Chem. Inf. Model., 56, 1692.
3. Maffucci, Hu, Fumagalli & Contini, (2018) Front. Chem., https://doi.org/10.3389/fchem.2018.00043.

Lightning Talks

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

Announcement: Course on Machine Learning for Chemoinformatics

Posted on by

Dr Martyn Winn would like to announce the following course:

Machine Learning for Chemoinformatics
Location: RAL, Harwell Campus
Dates: 6th – 10th August 2018
Registration fee:  academic £150, commercial £1000

The course covers all of the major methods in machine learning for classification and regression, with examples taken from problems in chemoinformatics. It has been designed for data analysts working in the pharmaceutical industry, but would also be useful to chemists interested in advanced data analysis. The course includes practical examples using commonly available Python packages.

For further information and to register, go to:

Cheers
Martyn

Dr. Martyn Winn
STFC Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, U.K.
Tel: +44 1925 603455 (DL)   or   +44 1235 567865 (RcaH)
E-mail: martyn.winn@stfc.ac.uk       Skype: martyn.winn

Announcing the eCheminfo Oxford 2018 workshop

Posted on by

On behalf of the eCheminfo Network and Community of Practice, we would like to announce that the eCheminfo Oxford 2018 workshop is now open to registrations:

http://www.echeminfo.com/events/echeminfo-oxford-2018

It will be held 3-7 September, 2018, at Diamond House, Harwell Science & Innovation Campus, Didcot, Oxfordshire OX11 0DE, UK.

In this one-week, hands-on workshop, leading modelling experts will introduce state-of-the-art and emerging modelling approaches and tools for all aspects of rational drug design and lead group work sessions, in which these tools will be applied on practical examples and case studies.

The case studies will be either provided by the participants (bring your own problems) or will be extracted from the keynote presentations.

In this way, the participants can directly apply their newly acquired knowledge to their own research, profit from specific advice by the experts and other participants and contribute to innovative approaches for all case studies.

The main topics covered by the workshop are:

  • virtual screening
  • ligand-based and structure-based drug design
  • bio- and cheminformatics
  • molecular dynamics simulation
  • drug delivery modelling
  • systems biology, and
  • biotech drug design.

Early-bird reduced rates available until 1 August, 2018.

Bursary Awards are available to support the registration costs of a selection of academic participants at the eCheminfo workshops.