Am. Chem. Soc. Skolnik Award 2012 (Henry Rzepa + PMR) and some future thoughts

Henry Rzepa and I have been honoured by the Herman Skolnik award of the Chemical Information Division (CINF) of the American Chemical Society. Details (from Phil McHale) can be found here:

http://www.ccl.net/cgi-bin/ccl/message-new?2011+09+26+014

Other than – naturally – feeling pleased for ourselves there are a number of points:

• It is the first joint award that has been made in the history of the award. Our mutual support has been essential and kept us going – I have often referred to us as a “symbiote”. Joint awards are common in many disciplines and represent the need for cooperation and collaboration. Chemical informatics must, we believe, be a cooperative approach and there are signs that this is starting to happen.
• It gives formal legitimacy to our drive for an Open semantic interoperable chemical information infrastructure. While we have never doubted that what we have designed and created is part of the present and future of chemical (and other scientific) information it is often a lonely journey. Sometimes it is possible to think that the time has passed and “it will never happen”. This award gives us great confidence to take ideas forward (and these are ideas shared by many others). It also – possibly – gives us greater believability when promoting particular actions or designs.
• It pays tribute to the many others who have helped the ideas flourish. This is not a ritual Hollywood acceptance speech – Henry and I have been privileged to be part of a much wider community (Blue Obelisk, Quixote) which has been essential in allowing the ideas (not “our” ideas) to flourish, and even more importantly be implemented. CML owes a considerable amount of its credibility to the code written in Blue Obelisk and Quixote, and this has been done by scientists with free will (i.e. they have bought into the ideas and given their time). So I see Henry and myself as catalysts – we have helped to coordinate and focus the latent potential of the last two decades. Because we are catalysts we do not rely on the need for massive resources, and when people respond it is their work, not ours.
• I am also very conscious of my very strong support from a number of people/organizations, especially in the Unilever Centre, Churchill College, Unilever and Microsoft Research. These have given me the resources to develop the tools and designs over the last 5 years, and without them it would have been very difficult to keep going and creating tangible information components. This means that our current trajectory is strong. I am continually picking up indications of the work being adopted by scientists and within organisations.

Last month I celebrated my 70^th birthday. Unfortunately birthdays are part of the pseudo-scientific numerical metrics – anyone over 67 in this country finds it very difficult to get grants (and I am grateful to some funders, including JISC, for finding age irrelevant). It means (not necessarily a bad thing) that I can generally not act as a Principal Investigator. But, since our last 20 years have been involved in persuasion rather than coercion nothing really changes. So many of my current efforts will continue, but perhaps in a different management setting, and perhaps less obviously coordinated.

My role now is a scientist working in joint opportunities, perhaps even patronage (a common enough method two centuries ago). I have several ongoing activities and opportunities.

• I will continue to have a place in the Unilever Centre (including writing up more work, and collaborating on computational metabolism)
• I have a visiting position at the European Bioinformatics Inst. with Christoph Steinbeck working in his group (ChEBI) – and extensions to metabolism and NMR spectra.
• I am continuing to take the Quixote idea forward and visiting Pacific Northwest Laboratory (PNNL) next month to collaborate on semantics and glossary for their Open Source NWChem program.
• We will continue to support OSCAR4 and OPSIN – and now is the time to broaden the community. Both programs are now cutting edge and competitive with closed source offerings. But we need your involvement
• I hope to spend several months next year in Australia (more later, hopefully) – developing ontologies and semantics with Nico Adams.
• And we have just submitted a proposal to JISC for Open Bibliography 2 and should hear in a few days.
• And a whole host of new things in the Open Knowledge Foundation.

I personally believe that awards should look to the future as well as the past and I hope this gives some indication that the Skolnik award gives new impetus and hopefully new collaborators.

There are some special facets relating to the American Chemical Society who have honoured us. Readers of this blog may get the impression that I am “anti-ACS”. I am not (or I would not be a member and not be accepting this award). I owe my involvement in chemical informatics to superb workshops and publications run by the ACS in the 1970’s. They convinced me to go into informatics in the pharma industry. Their consistent support of informatics over at least 4 decades (and much longer if we count Chemical Abstracts) has been outstanding in science. But change is needed.

I believe that much of the future depends on “trusted” organizations and among these are universities, government and their organs, museums, libraries, scholarly societies/ scientific unions. None are perfect, but they are the best we have (“Indeed, it has been said that democracy is the worst form of government except all those other forms that have been tried from time to time.” http://en.wikiquote.org/wiki/Winston_Churchill). So with the learned societies. They are democratic in structure and they are the best we have (unfettered capitalism, as practised by some scholarly publishers, is not an attractive self-regulating alternative). Part of my role, I believe, is to help show ways forward for some aspects of learned societies. I believe that some of the opinions in this blog have influenced scholarly organizations.

The problem with large learned societies is that they can become corporate-like where decisions are taken for purely market reasons rather than the good of the society and its role. The ACS is not unique in this – it seems to happen in many disciplines (including bibliography). There is a size beyond which an organization is in danger of losing its roots and values. And the larger an organization the slower it is to react to anything. We thus have tensions along several axes:

• Size.
• Publishing and competition. As I have blogged, I think scholarly publishing is broken. It fosters local undemocratic monopolies. It is one of the weirdest markets there is – there are no conventional market forces and no elasticity. The customers have agreed to work in a system that severely disadvantages them. The problem is that modern scholarly publishing tends to corrupt including corrupting scholarly organizations.
• Commercial interests. I am not an anti-capitalist, but capitalism per se does not promote the ethics that I would like to see in scholarship. Chemistry has a very large commercial base, and this cannot overrule scholarly interests.
• Web democracy. The web has opened new ideas of democracy and participation. These will not disappear. Yes, I am a web-idealist and I have seen ideals slip away over two decades but we are currently fighting for our democratic information future. The scholarly societies must recognize and build on this or they will continue to be riven by this tension.

Things are happening in at least the last 3 that offer hope. We are seeing pharma companies raising the pre-competitive level. The ideas of Open Source Drug Discovery in a commercial setting. Could we hope for “Open Source” scholarly publishing?

Henry and I have the opportunity to run the Skolnik symposium on Aug 21^st 2012 in Philadelphia. We want the form and content of this to reflect the work that we and others have done. It’s also a chance to get new ideas displayed and promoted. This is not a travelling award with a lecture but if people are interested in my visiting them I have a somewhat flexible diary.