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Computational Chemistry: A Rising Tide of Women M Katharine Holloway, and Georgia B. McGaughey J. Chem. Inf. Model., Just Accepted Manuscript • DOI: 10.1021/acs.jcim.8b00170 • Publication Date (Web): 06 Apr 2018 Downloaded from http://pubs.acs.org on April 9, 2018

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Journal of Chemical Information and Modeling

Computational Chemistry: A Rising Tide of Women 1*

M. Katharine Holloway

1 2

2*

and Georgia B. McGaughey

Gfree Bio, LLC, 10601 FM 2222, Ste R, PMB 206, Austin, TX 78730 Vertex Pharmaceuticals, 50 Northern Ave, Boston, MA, 02210

ABSTRACT: The authors were inspired to explore the topic of gender diversity in computational chemistry based on similar recent publications in the related fields of medicinal chemistry (1) and computational biology (2). To do so, we examined historical demographics in two different professional settings, i.e. attendance/participation at the Gordon Research Conferences on Computer-Aided Drug Design and Computational Chemistry and membership in the Computers in Chemistry division of the American Chemical Society. We conclude that female representation in computational chemistry has risen steadily over the last 40 years and likely stands around 25%, a number which appears to slightly exceed that of the neighboring fields of computer science and medicinal chemistry. It is said that “a rising tide lifts all boats” (3); here, a rising tide of women scientists is having an impact on the field. Tactics to ensure this number continues to improve are highlighted.

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Introduction Gender imbalance is still a significant problem in today’s workforce and there are numerous reports concerning the paucity of women in political roles, on boards and in the C-suites of companies. In the area of Science, Technology, Engineering, and Mathematics (STEM), women and men are equally represented going into college (at least in the United States) and then representation becomes imbalanced as educations and careers advance (4). It is important to understand the root cause of this disparity as individuals traverse academia and move onwards toward employment. According to the UNESCO Institute for Statistics (UIS), fewer than 30% of STEM researchers worldwide, across all disciplines, are female (4). In a recent study by The National Girls Collaborative Project, (5) little difference was found between the genders at the K-12 level in terms of enrollment, performance, or scores in STEM related subjects, with the exception of computer science and engineering, where the ratio is slanted towards a higher male class enrollment. After the formative years, however, there is a steady decline as fewer women graduate college in STEM fields, leading to a less diverse pool of potential employees to recruit from, and a marked reduction of women employed in STEM. What happens? There are multiple hypotheses and active research to understand the patterns that lead to this discrepancy. Melinda Gates, for example, has been highly vocal on this topic. In her field of computer science, the representation of women has fallen from a high of 37% in 1984 to 18% currently. (6) However, the focus of this perspective is not to explore the reasons why there are such disparities, mainly because there are numerous studies (7-9) on this topic already. Rather, we choose to focus on how this plays out in computational chemistry, a field in which the co-authors have over 60 years of combined experience and more than 200 publications. Like computational biology, computational chemistry is a relatively young field, which has grown symbiotically with


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exponentially increasing compute power during the “digital age”; like computational biology, it is also a synergistic bridge between two other disciplines, i.e. computer science and chemistry. Discussion In a public sense, computational chemistry has only fairly recently been recognized as a distinct field of study. Three computational chemists, Paul Crutzen, Mario Molina, and F. Sherwood Rowland, won the 1995 Chemistry Nobel for constructing mathematical models using thermodynamic and chemical laws. However, modern computational chemistry was not really recognized until 1998 when Walter Kohn and John Pople won the Chemistry Nobel for their work on density functional theory and computational methods in quantum chemistry. The seminal work of pioneering computational chemists was highlighted again when the 2013 Nobel Prize in Chemistry was awarded to Martin Karplus, Michael Levitt, and Arieh Washel who were acknowledged for developing classical and quantum mechanical methods and programs in the 1970s that laid the foundation for many of today’s tools. Despite this recognition, most current scientists in the field did not obtain advanced degrees in computational chemistry, but rather followed the track of organic, physical, or medicinal chemistry with a focus on computational work, either in a PhD program or a subsequent postdoctoral position. As a result, we could not rely on counting the number of degrees awarded in computational chemistry in order to explore current and historic gender representation. As an alternate approach, we examined the gender demographics of two professional organizations that include computational chemists as a subgroup, i.e. the American Chemical Society (ACS) which has a Computers in Chemistry (COMP) division and the Gordon Research Conferences (GRC) which has sponsored, in alternating years, a Computer-Aided Drug Design (CADD) (10) and a


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Computational Chemistry (COMP) conference since 1975 and 1986, respectively. We thought that this data might be able to speak to overall gender representation in the field. As with all retrospective data, there are gaps and inconsistencies, some of which illustrate the changing times. For example, despite the fact that applicants were required to state their gender when applying to a GRC to determine shared room assignments, gender statistics were apparently not included in the GRC annual reports (available in the archives at the Chemical Heritage Foundation) until 1990. Prior to that, only the number of “conferees” and “wives and guests” were tabulated! However, we do know that the very first QSAR/CADD GRC meeting in 1975 had only 5 female participants out of 94 registered attendees, as determined by inspection of the GRC conference photo and a cross-check with one of the women present. Likewise, there are gaps in the ACS COMP division demographic records with no data available prior to 1995. In addition, unlike the GRC where gender is required for housing, ACS members have always had the option to select Male, Female, or neither, i.e. gender N/A. An inspection of the number of female attendees at both the QSAR/CADD (Figure 1) and COMP (Figure 2) GRCs shows a significant upward trend since 1989 and 1990, respectively. By 1989, the number of female attendees at the QSAR/CADD GRC had jumped to 13% as compared to only 1% in 1975. We believe that some of this change may be attributable to the visibility, influence, and mentorship of one of the female attendees at the 1975 meeting, Yvonne C. Martin, who was invited back to chair the 1977 meeting. As you may imagine, there were not very many female GRC chairs in 1977. The number of women at the QSAR/CADD GRC has continued to grow steadily, peaking at 38% in 2017 (Figure 1). Likewise, the percent of women attending the COMP GRC has seen steady growth, peaking at 32% in 2016 (Figure 2).


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Given the somewhat focused nature of these two conferences, we turned our attention to a more diverse, and perhaps more representative, set of computational chemists, i.e. the members of the COMP division of the ACS. Figure 3 shows demographic data for the COMP division from 1995 to 2016. Here, the number of members identifying as Female peaked at around 18% in 2000 and remained steady for the next decade. However, as noted previously, members are allowed to opt out of gender self-identification. The green line corresponds to those not selecting Male or Female. This number increased significantly over the 5-year period from 2010 to 2015, with over 30% of members opting out of gender selection in 2015. This makes it hard to determine the actual number of female COMP division members. Conservatively, one might estimate that at least a representative number of members without gender identification (i.e. 17%) are likely female. This would add 3.7% to the 17%, bringing the number to over 20% female. A more generous estimate might be that a large percentage of those not self-identifying is actually female. The range of female members, then, could be as low as 17% or as high as 39%, but is likely somewhere in between. Our best guess might be somewhere around 25%. This estimated demographic compares favorably with the Medicinal Chemistry (MEDI) division of the ACS at 20% (1). However, what is more interesting in the COMP division data is to examine the representation of female members amongst the elected officers (Figure 4). Note that, with the exception of 2015 and 2016, females have occupied 20% or more of the officer positions since 2000, including as division chair. In fact, there have been 4 female COMP chairs in the last 10 years! But representation at meetings is not enough. The question remains whether female scientists are involved solely as participants or if they are also being invited to present their research and organize sessions. To address this point, we turned again to the QSAR/CADD GRC data.


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Figure 5 shows a comparison of female conferees to female speakers and female session chairs. Note the parity to over-representation of female session chairs throughout much of the time range. Unfortunately, in several years, female speakers significantly lagged their representation at the conference, e.g. in 2011. However, the data are clearly encouraging. Overall, there appears to be a rising tide of women attending, contributing to, and deciding the content of professional meetings in the field of computational chemistry. That said, the following strategies are suggested to continue to improve the number and participation of women in the field: Educational Awareness:

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Ensure that academic faculty reflect a favorable gender balance (11);

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Educate all employees on the topic of unconscious bias (12), e.g. via Diversity and Inclusion courses or through Employee Research Networks (ERN) (13);

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Engage women and men in the topic of gender disparity. There are numerous resources to help, e.g. Men Advocating Real Change (MARC) (14);

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Broadly communicate success stories of women in science;

Nominations:

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Elect women and other under-represented minorities to the boards of scientific conferences;


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Nominate women and minority representatives for scientific awards as well as serve on award selection committees;

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Recommend women and minority representatives for speaker lists;

Data Analytics:

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Track demographics via robust data analytics to measure progress or regression

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Openly publish data trends and patterns

Conclusion Based on an analysis of demographic data at two major computational Gordon Research Conferences and the COMP division of the ACS, it appears that women are at least as well represented in computational chemistry as in some chemistry disciplines, e.g. medicinal chemistry, and better represented than in computer science. This may possibly demonstrate that, while the gender balance has not reached parity, the number of women is actually higher when the two fields are combined. This is particularly encouraging since computer science is notoriously poor (second only to engineering) as a field of choice for women and has shown a steady decline over the past few decades. In addition, a recent Chemical & Engineering News article addressed the general issue of gender imbalance in the drug industry, interviewing a number of female executives, and many of their findings are consistent with this manuscript (15). So, how does gender representation in computational chemistry compare to computational biology, another interdisciplinary field that combines computer science with biology? A recent study also showed that female representation in computational biology was intermediate between


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the neighboring fields of computer science and biology. Although there are obvious weaknesses in their study (e.g. the authors relied on Gender-API.com to distinguish between female and male names, something which is difficult to do with certain ethnicities), computational chemistry appears comparable in the sense that the percentage of women is greater than in computer science. In contrast to computational biology, however, where the percentage of women in computational biology is less than the percentage of women in biology, the percentage of women in computational chemistry is actually higher than, or at least equal to, that in medicinal chemistry. Vigilance is necessary to ensure that the numbers of women, and other under-represented minorities (13), continue to rise within the computational chemistry field. This rising tide can help to raise all the science in our field, as it has been doing since Yvonne C. Martin first stepped forward to chair that 1977 GRC. She recently received the ACS Award for Computers in Chemical and Pharmaceutical Research to recognize her pioneering efforts in the field of computational chemistry. The co-authors of this manuscript have also benefited from this rising tide: MKH chaired the 2001 CADD GRC and served as the 2011 ACS COMP division chair and GBM will chair the 2021 CADD GRC.


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FIGURES

Computer-Aided Drug Design GRC Conferees 100 90 80 70 60 50 40 30 20 10 0 1985

1990

1995

2000 % Male

2005

2010

2015

2020

% Female

Figure 1. A comparison of male vs. female conferees at the QSAR/CADD GRC (1989-2017).

Computational Chemistry GRC Conferees 100 90 80 70 60 50 40 30 20 10 0 1985

1990

1995

2000 % Male

2005

2010

2015

2020

% Female

Figure 2. A comparison of male vs. female conferees at the Computational Chemistry GRC (1990-2016).


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ACS COMP Division Membership 90.0 80.0 70.0 60.0 50.0 40.0 30.0 20.0 10.0 0.0 1990

1995

2000 %Male

2005

2010

%Female

%N/A

2015

2020

Figure 3. A comparison of male vs. female members of the ACS COMP division (1995-2016).

ACS COMP Division Officers 100 90 80 70 60 50 40 30 20 10 0 1990

1995

2000

2005 %Male

2010

2015

2020

%Female

Figure 4. A comparison of male vs. female officers of the ACS COMP division (1994-2016).


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QSAR/CADD GRC Female Participants 50 45 40 35 30 25 20 15 10 5 0 1989 1991 1993 1995 1997 1999 2001 2003 2005 2007 2009 2011 2013 2015 2017 % Female Conferees

%Female Speakers

%Female Chairs

Figure 5. Participation by female conferees, speakers, and session chairs at the QSAR/CADD GRC (1989-2017).


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AUTHOR INFORMATION Corresponding Authors *[email protected] *[email protected]

Author Contributions The manuscript was written through contributions of all authors. All authors have given approval to the final version of the manuscript. Funding Sources There were no funding sources in support of this manuscript.


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ACKNOWLEDGMENT We would like to thank the American Chemical Society, Gordon Research Conferences, and the Chemical Heritage Foundation for making data available for this analysis. We would also like to thank the women (and especially the men) who contributed to this rising tide.


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REFERENCES 1. Huryn, D. M.; Bolognesi, M. L.; Young, W. B. Medicinal Chemistry: Where Are All The Women? ACS Medicinal Chemistry Letters 2017, 8, 900-902. 2. Bonham, K. S.; Stefan, M. I. Women Are Underrepresented In Computational Biology: An Analysis Of The Scholarly Literature In Biology, Computer Science And Computational Biology. PLoS Comput Biol 2017: e1005134. 3. New England Council slogan in the 1960s co-opted by Ted Sorenson for a John F. Kennedy speech. 4. Gender and Science, http://www.unesco.org/new/en/natural-sciences/priorityareas/gender-and-science/improving-measurement-of-gender-equality-in-stem/women-inscience-explore-the-data (accessed 3/25/18) 5. National Girls Collaborative Project: Statistics, https://ngcproject.org/statistics (accessed 3/26/2018) 6. White, G. B. “Melinda Gates: The Tech Industry Needs to Fix Its Gender Problem – Now”, The Atlantic, March 16, 2017. https://www.theatlantic.com/business/archive/2017/03/melinda-gates-tech/519762/ 7. Women, Minorities, and Persons with Disabilities in Science and Engineering, https://www.nsf.gov/statistics/2017/nsf17310/data.cfm (accessed 3/25/18 8. Catalyst: Workplaces that Work for Women, http://www.catalyst.org/knowledge/womenscience-technology-engineering-and-mathematics-stem (accessed 3/25/18) 9. Journal Reports: Leadership, Women in the Workplace, https://womenintheworkplace.com/ (accessed 3/25/18)


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10. The Current GRC Conference on Computer-Aided Drug Design was originally titled Quantitative Structure-Activity Relationships in Biology and then Quantitative StructureActivity Relationships. The name was changed to Computer-Aided Drug Design in 2001. 11. A recent study (Williams, W. M.; Ceci, S. J. Proc Nat. Acad. Sci. 2015, 112, 5360-5365) demonstrated that biology, chemistry and physics professors continue to rate men more competent and hirable than women students applying for the same undergraduate science laboratory manager position. Additionally, the mean starting salary offered to a female applicant is significantly lower than the male applicant. 12. Banajii, M. R. and Greenwald, A. G. “Blindspot: Hidden Biases of Good People” Delacorte Press, New York, NY 2013. 13. Huggett, B. “Biotech’s Pale Shadow”, Nature Biotech, 2018, 36, 20-30. 14. MARC: Men Advocating for Real Change, http://onthemarc.org/home (accessed 3/26/18) 15. Jarvis, Lisa, “Why Can’t the Drug Industry Solve Its Gender Diversity Problem?” Chemical and Engineering News, March 5th, 2018. https://cen.acs.org/articles/96/i10/why-cant-the-drug-industry-solve-its-gender-diversityproblem.html


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Table of Contents Graphic

100 90 80 70 60 50 40 30 20 10 0 1985

1990

1995

2000 % Male

2005

2010

2015

2020

% Female


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Computational Chemistry: A Rising Tide of Women - Journal of

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