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Chair's Message

Dear Members of the Cheminformatics and QSAR Society: 

To renew our Society, the time has come to consider what the best options are. For some time, the Society went through an identity crisis. We went through another name change, from “The QSAR and Modelling Society” (name adopted in 1995) to “The Cheminformatics and QSAR Society” (CQS) in 2007. A sense that we lack identity as a society has been expressed by multiple members. This lack of identity continues to be fueled by the occasional high-profile paper that highlights failures of QSAR methodologies, which further leads to distrust from our experimentally-oriented colleagues. 

On the bright side, there has never been a stronger demand for predictive technologies, and without doubt virtual screening has emerged as one of the commonly accepted technologies in the quest for novel bioactive molecules. From analytical chemistry to environmental chemistry, and from post-HTS analyses to late-phase discovery, cheminformatics and QSAR are deeply embedded in the R&D process. Therefore, CQS has an important role to play, and for this reason alone it must not only stay an active Society, but undertake increased responsibilities within the scientific community.

This message covers the following topics:

1.      Activity Report for the Society

2.      Election of a new Chair and Board

3.      Looking Forward

4.      Towards a US-based Cheminformatics and QSAR Meeting

5.      Season’s Greetings


1. Activity Report for the Society

This begins with a mea culpa, by way of an explanation: When I decided to become a candidate for the leadership of the Society, I could not fully estimate to what extent my two (now three) jobs would put an increasing demand on my time. As Professor at the UNM School of Medicine and CEO of Sunset Molecular Discovery (since 2002), and as of July 2010, as guest professor at the Technical University of Denmark (DTU), I have witnessed that the number of unfinished (yet interesting) projects is constantly increasing.

Some of the “misses” in my duties as a Chair:

a)      Legal status. Upon taking over as Chair of the Society, I found no statute, guidelines, by-laws, indeed there is no Legal Entity as basis for The Cheminformatics and QSAR Society. Because this was the status-quo as of 1989, I asked (in 2006) a New Mexico based lawyer, Allan J. Hisey Esq., to render assistance in this matter and to help us set up a 501(c)3 non-profit corporation. Mr. Hisey agreed to do this pro bono. To clear the hurdle of getting recognized by the US Internal Revenue Service (IRS), the IRS would want to look at our revenue stream covering two decades, as the Society was started in 1989. Our Treasurer, Dr. Stefan Balaz, agreed to prepare the income & expenses sheets. However, a certified public accountant (CPA) will be required to supervise this accounting activity (the appropriate term is forensic accounting), to make sure that our good standing with the IRS would be done; the entire process could cost us as much as 5,000 USD. Therefore, I chose not pursue this avenue because the outcome (i.e., 501(c)3 incorporation) seemed uncertain. I did not anticipate having to face legal and accounting issues; most people who deal with financial aspects will recognize that lack of clarity in the CQS legal status causes unnecessary difficulties. The single most important of these is our inability to run financial transactions (such as collecting membership dues) as a legal entity.


b)      Membership: There are 70 new members, based on dues collected at the Euro QSAR 2008, and Euro QSAR 2010. However, at the 2006 edition of the Cheminformatics Summer School organized by Dr. Alexandre Varnek in Obernai, France, the attendants (approximately 180 people) unanimously voted to join the CQS if the society would add “cheminformatics” to its name. Although this was implemented, there was no active effort to invite those participants to join our Society. Compared to the increase in membership witnessed in the mid-90s (several hundred), this is definitely not an outstanding growth. The main issue is that very few of the current members pay their fees, in no small part because these fees are abysmally low ($10 (ten) per annum). It is my opinion that membership is not taken very seriously. Furthermore, lack of legal status prohibits us from setting in place a mechanism to invoice members automatically (as does, e.g., the American Chemical Society).


c)      Newsletter: I was unable to secure a volunteer for organizing the Newsletter, after the person who was initially appointed to this task made no progress (for 3 years). Following my invitation, Dr. Jordi Mestres agreed to do it if CQS were to outsource the Newsletter to a professional team. Dr. Mestres already does this for EFMC, the European Federation of Medicinal Chemistry Societies. Because this is a for-fee option, most Board members did not agree with this. To date, nobody has volunteered to work on the Newsletter, or to suggest an alternative.


Some of the “hits” in my duties as a Chair:

a)      Corwin Hansch Award: One of the most important activities of CQS is to recognize investigators that have high impact in the areas of cheminformatics, QSAR, and biomolecular modeling. The list of Hansch Award recipients is in itself a testimonial to our commitment for quality.


b)      On-line presence: When Dr. Osman Güner stepped down from Accelrys (2006), there was no mechanism available for our Society to set up the e-mail server related to the domain. I used my prerogative as Chair to identify a solution: Dr. Jan Labanowski, founder of CCL (the Computational Chemistry List), has graciously agreed to host this. While the mailing list is not extremely active, it does continue to provide valuable services to our Society. Disclosure: Sunset Molecular Discovery now advertises on the CCL website.


c)      Website: From inception, the CQS website,, was hosted at the University of North Dakota  due to the presence of Dr. Stefan Balaz on their academic roster. Upon changing his affiliation to Albany College of Pharmacy, Dr. Balaz was forced to find a hosting service that is not dependent on an academic institution. Although this caused a temporary suspension in the web service, he was able to find a long-term solution.


d)     To attract new members and revenue, the Society has been actively engaged in the following activities:

- Since 2008, CQS became an active participant in the organization of the Euro QSAR, a biennial event with well-established tradition. In fact, Euro QSAR 2010, in Rhodes, Greece, has been organized in part under the auspices of CQS. CQS officers will assist Dr. Gerhard Ecker in planning the next Euro QSAR (Vienna, Austria, 2012) and have an active role in its organization. We expect this tradition will continue.

- Enlisted a US-based co-Chair for the Euro QSAR, in order to increase the visibility of the symposium. Dr. Dimitris Agrafiotis gracefully agreed to co-chair the meeting with Dr. Anna Tsantili-Kakoulidou.

- As of 2010, CQS will receive 3% of the benefits from the potential profits from the Euro QSAR; this supplemental cash flow will be used to sponsor CQS-related activities.

- We negotiated with the Publisher of Molecular Informatics, Wiley-VCH, to host a special issue of the journal based on the Rhodes Euro QSAR, issue that will host key papers presented at the symposium. Participants at the symposium were encouraged to subscribe to Molecular Informatics at a discounted rate. Another journal, SAR and QSAR in Environmental Research , published by Taylor & Francis, also offers a discount rate for subscription. Members are encouraged to take advantage of these offers.

- For EuroQSAR 2012, we hope to be able to offer and advertise a discounted registration fee for Society members (this is done, e.g., by ACS). This was not put in place for Rhodes as I was of the opinion that CQS finances should be restructured in a gradual manner.

2. Election of a new Chair and Board

According to tradition, the Chair of the Society is appointed for a five-year term. As outgoing Chair, I will not be directly involved with the election process. Details about the Elections have been discussed at the Euro QSAR in Rhodes. Two past Chairs, Dr. Hugo Kubinyi and Dr. Yvonne Connolly Martin, the CQS vice-Chair, Dr. Alexander Tropsha and several Board members were present. The annual activity and the Report have been presented at the Rhodes CQS meeting (September 23 at 5:40 pm).

The CQS annual meeting had the following Agenda:

1.      Report from the outgoing Chair

2.      Elections 2010:

·        Identifying Candidates for the Chair

·        Identifying Candidates for the Board

·        Important deadlines and voting system

3.      Announcement of the 2010 Hansch Award recipient

Here are the current plans for the Election (this section will be sent separately to all of you):

Candidates for the Chair will have to submit a CV (complete with list of publications), a as well as a Personal Statement related to the future of our Society. The plan with strategic directions should tackle the issues listed under Section 3 below.

Candidates for the Board of the Society will have to submit a CV (complete with list of publications) and a Personal Statement related to the Society.

The candidates must submit their documents by email to, directly to Dr. Jan K. Labanowski, who will serve as arbiter impartialis and host the electronic election. Deadline for candidate document submission is December 31st at 6 pm EST (midnight, Central European time). Please consider running and encourage your colleagues to join and to submit their CV/statement.

The list of candidates, their submitted documents, together with the deadlines, will be posted on the CQS website, the Euro QSAR 2010 website as well as the QSAR website at the CCL list ( Voting will be performed on the QSASR@CCL website ( ONLY.

Electronic votes will be allowed for two weeks, between January 15 2011 (at 0:00 EDT) and January 29 2011 (at midnight EDT). The results will be announced by February 1st 2011 at the latest, both on the QSAR@CCL website and via e-mail.

One of the items on the electronic voting list will be the increase in membership fees, from $10/year to $50/year. This increase is needed for multiple reasons: increased costs of operation (many expenses were incurred as out-of-pocket expenses by Tudor Oprea, Stefan Balaz and Alex Tropsha in the past); the need for a professional website and membership-targeted newsletter; the Hansch Award (and potentially other awards).

 (on these two topics, see more below)

Note regarding the Election: The on-line voting system is to be set in place pro bono by Dr Jan Labanowski. Dr Labanowski has two decades of Internet presence with the CCL.NET service, and has no vested interest in the outcome of the election. The e-mail list will serve as identifier and token for individual voters. If you are a CQS member and do not subscribe to this mail server (or failed to update your address), please do so before the election.

3. Looking Forward

a) Legal Status: There are several possibilities to resolve this issue.

a1) Keep Society “as is”: This approach would maintain the current situation. Some argue that this has worked well in the past. However, many of us believe this has become untenable.

a2)  Apply for non-profit status for CQS: Prepare documents suitable for a 501(c)3 application, which would make CQS a stand-alone, non-profit society. In our current understanding, this may be a somewhat tedious process that may require detailed information related to Society members, information that should be provided to pertinent authorities.

a3)  Register a new society for non-profit status: The CQS elected officials would become "founders". We would explain to IRS that this new society is an outgrowth of the informal gathering of interested scientists, and that the old CQS was never incorporated for that reason. We would clearly state that there is no fiscal or contractual connection between the informal group (CQS) and the new Society being formed. After the Society is approved for the 3 year "trial period" we could then transfer the residual funds from CQS to the new Society account as a donation.

a4)  Become a “satellite” society. An alternative is to become a “satellite” society affiliated with ACS, or with IUPAC or with a similar society. This suggestion was made at the ACS National Meeting in Boston (August 2010) by Lowell and Mark Hall, who had this experience in organizing BAGIM, the Boston Area Group for Informatics and Modeling. BAGIM has legal status and is a society affiliated with the East Coast chapter of ACS. It is envisioned that CQS could affiliate itself with the CINF (Chemical Information) and COMP (Computers in Chemistry) Divisions of the ACS. As an affiliate society, we would have to make sure that no by-laws of CQS are in contradiction with approved by-laws of ACS. It is uncertain if the affiliate society program would allow us to bypass financial scrutiny. Practical ideas from Candidates for the CQS leadership will be taken into account. Members will be required to vote on this issue in conjunction with the 2011 Election.

b) Role of the members of the Board:

Board members were regarded more as an honorary position. In the past, the demand burden for Board members was practically none. It is vital for the Society to get a more involved leadership role for the entire Board. CQS needs to engage its Board members more actively by engaging them in leadership, workload and strategic issues, in partnership with the Officers of the Society. Practical ideas from Candidates for the CQS leadership and from Board Candidates will be taken into account. Members will be required to vote on this issue in conjunction with the 2011 Election.

c) By-laws:

This necessary and important step in the evolution of our Society will require an additional vote (to be announced; at a later date). As of today, there is no charter and there are no written by-laws, and Society activities rely on observing two decades of tradition. Although such honored traditions are highly valuable, members of the Society will be asked to vote on a set of By-laws, that will be consistent with the outcome of the 2011 Election, to be proposed by the new leadership. Members will be required to vote on this issue after the 2011 Election.

d) Membership and Membership Fees:

To prosper, CQS needs to become a forum for science-related activities centered on cheminformatics and QSAR. To foster such activities, it is my belief that membership fees need to be increased from $10 (ten) to $50 (fifty) per year, and that we should do this even at the cost of losing some of the members. However, this membership fee will apply only to fully-employed members (currency is US dollars for simplicity). Members will be required to vote on this issue in conjunction with the 2011 Election.

The following membership fee schedule is proposed:

·        $10 (ten) USD per year for full-time students (includes PhD students

·        $25 (twenty-five) for for post-doctoral fellows (or equivalent in-training/junior positions)

·        $50 (fifty) for full-time employees.

·        free for 2 years for those unemployed (or until they become full-time employees over that two year period)

·        free for retired people.

e) Membership Benefits:

Part of the issue is that we have very little to offer in return as value for the membership. For example, as recently as four months ago, not even Dr. Terry Stouch, Editor-in-Chief, Journal of Computer-Aided Molecular Design (JCAMD), could confirm if CQS members have a personal subscription discount rate for JCAMD. This is, in part, because the Publisher has changed hands several times since the original agreement was made with Elisabeth Schramm, owner of ESCOM. I asked (and obtained commitment from Dr. Carina S. Kniep) a discounted rate for Molecular Informatics from Wiley-VCH. We also benefit from discounts for SAR and QSAR in Environmental Research. However, the number of personal subscribers to these Journal (including QSAR and Combinatorial Sciences) by way of using the CQS discounted rate is not representative of the readership base of this journal.  Practical ideas from CQS members for membership benefits will be taken into account as the Society evolves and by-laws are defined. Members will be required to vote on membership benefits after the 2011 Election.

The following membership benefits are proposed:

·        discounted registration fee for early applicants for EuroQSAR and, in the future, for other CQS-organized events;

·        reduced rate for certain scientific journals: Molecular Informatics, SAR and QSAR in Environmental Research and potentially Journal of Computer-Aided Molecular Design;

·        letters of support for grants & promotions;

·        help to co-ordinate consortia/projects;

·        support local chapters (e.g., France, Russia, Romania, Turkey)…

·        post job offers and become a forum for our members.

f) Scientific Home:

In the past two decades, CQS was affiliated with the Quantitative Structure-Activity Relationships Journal. We have since witnessed the transition from the "QSAR" to "QSAR Comb Sci" and now to "Molecular Informatics". However, it is not implicit that this will continue to be the “home journal” of the society. This change, clearly reflected in the scope and content of the journal, is likely to benefit the scientific community at large, as well as CQS members. Many CQS members have published in Wiley-VCH journals and book series, and over the years we have maintained a good relationship with this Publisher. For now, they have agreed to continue to offer a discounted personal subscription rate to CQS members. It is hoped that some of us will take advantage of this offer.

g) Service:

The current lack of activity of the Society is, in part, a reflection of the current economic climate, which has lead to higher workloads compounded by an increased uncertainty regarding job security. It appears that the days of volunteer work in professional societies is fading. It is public knowledge that the ACS President receives significant compensation for services rendered as ACS president. While CQS cannot extrapolate to such levels, it is conceivable that volunteer work in the current climate is untenable. As such, it is conceivable that CQS members may have to elect Officers of the Society who are willing to commit to such volunteer Service; however, if sustained revenue streams are attained, we should also agree to transition this Service into an expenses-covered effort by 2012. Here, “expenses” entail CQS-related activities only.

4. Towards a US-based Cheminformatics and QSAR Meeting

For over a year, some of you have been consulted about the possibilities of organizing a Society event in North America. Since this could be perceived as competition to the Gordon Research Conference in Computer-Aided Drug Design (GRC-CADD), we should note that a) the GRC-CADD attendance has been always limited to maximum 135 people (which includes speakers), although it has been over-subscribed by double that amount for more than a decade; b) the GRC-CADD agenda has shifted towards structure-based subjects, which has alienated certain segments of our membership, QSAR practitioners and cheminformaticians alike. This should be in no way considered as criticism with respect to the GRC-CADD (and GRC-QSAR before that), and the level of the excellence it has accomplished over the years. However, some of us recognize this as an opportunity to organize a separate conference.

These are the options we are considering:

A. Organize a conference at a venue densely populated with CQS scientists, such as San Diego CA or Boston MA. This has the advantage of opening up the meeting to a larger number of attendants. However, it also implies that we need to identify a local organizer, an appropriate conference hall, hotels, etc.

B. Another alternative is to aggressively sponsor a CQS Symposium at the ACS, in the year alternating with the Euro QSAR. This relieves us from dealing with registration fees, housing, etc. Some of you may recall that the turn-out for the Phil Magee memorial symposium was pretty good. The organizers of this symposium (preferably co-sponsored by COMP and CINF) would have to choose speakers relevant to CQS activities, in order to attract non-QSAR practitioners as well. This would be a suitable alternative if the CQS legal status is addressed under the ACS umbrella.

C. Organize a conference immediately following the OpenEye CUP. In this case, 2012 would be the earliest realistic option. Some of you know that New Mexico is a good venue in February/March, and that OpenEye has successfully done this for a number of years following the Daylight MUGs. A low cost opportunity could be offered by St. John’s College in Santa Fe, where I recently attended the 4th annual Q-Bio. This model would be of interest if we anticipate a gradual growth of the attendance base, instead of starting in a riskier manner.

Practical ideas from Candidates for the CQS leadership for organizing a US-based meeting in the Fall of 2011 will be taken into account. Members will be required to vote on this issue in conjunction with the 2011 Election.

5. Season’s Greetings

Finally, it is my pleasure to wish, each and every one of you, an abundant, healthy and prosperous 2011. May you enjoy outstanding scientific achievements, many moments of joy and may your travels be smooth.  May your scientific funding increase, and your results (pleasantly) surprise you. Happy New Year 2011.          


 Tudor Oprea

Copenhagen, December 3, 2010





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