Cheminfostream

Presentations in Boston on OpenTox, eCheminfo, ToxBank, eNanoMapper

I look forward to the interactions in Boston in coming days dedicated to innovation and particularly to our honouring JC Bradley and open science (which drives and accelerates our progress)!

http://barryhardy.blogs.com/theferryman/2015/08/innovation-from-discovery-to-application.html

eCheminfo Drug Design Meeting, Johns Hopkins, 9 - 11 Feb 2015

Join us at Johns Hopkins 9 -11 February 2015 to discuss anti malarial kinase inhibitor design, ADME and toxicity modelling, macromolecular target structure analysis and applying new quantum mechanics methods to drug design.

More information at

http://www.echeminfo.com/events/drug-discovery-usa-2015

and

http://www.scientistsagainstmalaria.net/

Drug Design in India, Malaria Focus

Drug Design in India, Malaria Focus - we are taking the eCheminfo drug design workshop activities we have developed in Oxford in recent years to India in January.

The work will be hands-on using a variety of methods and software to design drug candidates with a focus on anti-malarial design. This will launch an expanded effort across partners in 2015 for the Scientists Against Malaria initiative.

We are looking forward to teaming up with researchers in India and elsewhere with this collaboration development!

More information on the program:

http://www.echeminfo.com/events/drug-discovery-india

eCheminfo Oxford 2014 drug design workshop event page

We are using this event page to upload some information - past and present - on the eCheminfo drug design workshop activities in Oxford, including our expansion of the workshop activity to negelected diseases.

https://www.facebook.com/events/250406065166256/

Related articles

eCheminfo drug discovery workshop, Oxford, 21 - 25 July

eCheminfo Drug Design workshop, bursary

eCheminfo workshop will apply computational methods to novel anti-malarial drug design

eCheminfo drug discovery workshop in Oxford this year will work on anti-malarial case studies

eCheminfo drug discovery workshop, Oxford, 21 - 25 July

We are holding the next eCheminfo community of practice hands-on drug discovery workshop in Oxford, 21 - 25 July.

http://www.douglasconnect.com/events/echeminfo-2014

As in previous workshops the emphasis is on problem solving, practical hands-on use of methods and software applied to drug discovery problems, and working together throughout the week. The workshop will also offer a neglected disease case study focus.

We are open for Bursary applications through 18 April:
http://echeminfo.com/bursaryDD14

Goodbye Patrik, we will miss you.

Patrik Rydberg

1976-02-26 – 2013-11-29

I heard the sad news of your sudden death today Patrik. We will miss your science, your fun and your company. We will remember the good times. Below we are setting out on what became a tradition at eCheminfo summer workshops in Oxford: the start of the week evening punting trip, this one in 2009.

Your RIP Notice:
http://www.familjesidan.se/details/381613

 

 

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The Ferryman and Spela

Barry is now a lucky, happy and just married man to Spela

http://barryhardy.blogs.com/theferryman/2012/11/a-shared-moment-of-great-happiness.html

Advancing Collaborative Drug Discovery & Safety Infrastructure

I will deliver an OpenTox seminar at the IQPC (Pharma IQ)  Predictive Toxicology conference taking place in London 23-24 Feb 2011, in which I will present on recent developments with regards to OpenTox interoperability advances, and particularly to support of collaborative drug discovery projects.  Also of interest to the increasing support by OpenTox of in vitro methods is a significant program on stem cell technology.  The conference will address the accuracy of drug safety testing through the integration of advanced prediction methods, including stem cell based assays and screening into safety evaluation strategies. The main conference will take place in London on 23rd-24th February 2011 and new for this year, there will be a pre-conference focus day on 22nd February 2011 dedicated to the use of stem cells as a tool to enhance predictive toxicology.
http://www.predictivetoxicology.co.uk/Event.aspx?id=394530

Collaborative development of predictive toxicology applications

The following initial paper on OpenTox has now been published and is available in preliminary form:

Collaborative development of predictive toxicology applications
Barry Hardy, Nicki Douglas, Christoph Helma, Micha Rautenberg, Nina Jeliazkova, Vedrin Jeliazkov, Ivelina Nikolova, Romualdo Benigni, Olga Tcheremenskaia, Stefan Kramer, Tobias Girschick, Fabian Buchwald, Joerg Wicker, Andreas Karwath, Martin Gutlein, Andreas Maunz, Haralambos Sarimveis, Georgia Melagraki, Antreas Afantitis, Pantelis Sopasakis, David Gallagher, Vladimir Poroikov, Dmitry Filimonov, Alexey Zakharov, Alexey Lagunin, Tatyana Gloriozova, Sergey Novikov, Natalia Skvortsova, Dmitry Druzhilovsky, Sunil Chawla, Indira Ghosh, Surajit Ray, Hitesh Patel and Sylvia Escher
Journal of Cheminformatics 2010, 2:7 (31 August 2010)
http://www.jcheminf.com/content/2/1/7

Please feel free to circulate in the community and to your contacts who might be interested. Thanks!

And a special thanks to all who have contributed to advancing this work, including our advisors, and growing community of friends, interactions and partners!

Barry

Our approach to drug design

I have posted the detailed program for the eCheminfo Oxford 2010 Drug Design Workshop (26 - 30 July 2010) at http://barryhardy.blogs.com/cheminfostream/2010/05/echeminfo-2010-drug-design-workshop-in-oxford-detailed-program.html.

and you can download the program as a pdf from here:

Download ECheminfoDrugDesignBrochure-OX710-web1

During the workshop we will apply a variety of design and modelling methods to drug discovery problems guided by workshop leaders with expertise in the approaches used. A case study approach will additionally be followed so that groups can work together throughout the week on their case study problems. The case studies will also be developed virtually before the workshop week with support extended afterwards for further work including experimental testing of interesting results and hypotheses developed. Case studies will include neglected disease targets and challenging kinase design problems.

A combination of design techniques including pharmacophores, ligand-based screeening and docking will be applied to problems. Additionally the use of consensus methods and prediction rules to optimally combine predictions from multiple methods will be studied. Prediction results across structures and methods will be displayed across a collaborative dashboard for interactive library design. ADME and toxicology predictions will be carried out for library structures and incorporated in decision rules. The use of quantum mechanical methods to more accurately model ligand and protein interactions and refine scoring will be studied. Fragment-based approaches will be applied to the design of molecules with promising chemistries. Physiologically-based simulations will be used to study the pharmacokinetic properties of structures and their application to lead optimisiation.

Through the time spent working and discussing together combined with the availability of a variety of leading software and expert support from workshop leaders, workshop participants should take home ideas and learning to help accelerate their own projects. The location and atmosphere in Oxford is also an ideal background for networking, getting to know your peers and joining the ongoing eCheminfo community of practice activities. As is often common with eCheminfo gatherings the workshop usually attracts a variety of backgrounds including industry, academia and government research instititutes and from many different countries. Non-cheminformatics specialists from different areas of chemistry and biology often participate and bring an interdisciplinary interaction to the groups.

I hope you can join us!
Barry

PS: I have posted some photos from last year at http://barryhardy.blogs.com/cheminfostream/2010/05/some-photos-from-the-echeminfo-drug-discovery-oxford-2009-workshop.html