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The CIS Gateway (CISG) of F1000Research was created to communicate research involving the entire spectrum of chemical information, including chem(o)informatics. CISG provides a forum for high-quality publications and a meaningful alternative to conventional journals. This gateway is supported by leading experts in the field recognizing the need for open science and a flexible publication platform enabling off-the-beaten path contributions. This editorial aims to further rationalize the scope of CISG, position it within its scientific environment, and open it up to a wider audience. Chemical information science is an interdisciplinary field with high potential to interface with experimental work." } { "@context": "http://schema.org", "@type": "BreadcrumbList", "itemListElement": [ { "@type": "ListItem", "position": "1", "item": { "@id": "https://f1000research.com/", "name": "Home" } }, { "@type": "ListItem", "position": "2", "item": { "@id": "https://f1000research.com/browse/articles", "name": "Browse" } }, { "@type": "ListItem", "position": "3", "item": { "@id": "https://f1000research.com/articles/6-1764/v1", "name": "Expanding the chemical information science gateway" } } ] } Home Browse Expanding the chemical information science gateway ALL Metrics - Views Downloads Get PDF Get XML Cite How to cite this article Bajorath J. Expanding the chemical information science gateway [version 1; peer review: not peer reviewed] . F1000Research 2017, 6 :1764 ( https://doi.org/10.12688/f1000research.12772.1 ) NOTE: If applicable, it is important to ensure the information in square brackets after the title is included in all citations of this article. Close Copy Citation Details Export Export Citation Sciwheel EndNote Ref. Manager Bibtex ProCite Sente EXPORT Select a format first Track Share ▬ ✚ Editorial Expanding the chemical information science gateway [version 1; peer review: not peer reviewed] Jürgen Bajorath https://orcid.org/0000-0002-0557-5714 Jürgen Bajorath https://orcid.org/0000-0002-0557-5714 PUBLISHED 27 Sep 2017 Author details Author details Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Bonn, Germany Jürgen Bajorath Roles: Conceptualization, Writing – Original Draft Preparation, Writing – Review & Editing OPEN PEER REVIEW NOT PEER REVIEWED This article is included in the Cheminformatics gateway. Abstract Broadly defined, chemical information science (CIS) covers chemical structure and data analysis including biological activity data as well as processing, organization, and retrieval of any form of chemical information. The CIS Gateway (CISG) of F1000Research was created to communicate research involving the entire spectrum of chemical information, including chem(o)informatics. CISG provides a forum for high-quality publications and a meaningful alternative to conventional journals. This gateway is supported by leading experts in the field recognizing the need for open science and a flexible publication platform enabling off-the-beaten path contributions. This editorial aims to further rationalize the scope of CISG, position it within its scientific environment, and open it up to a wider audience. Chemical information science is an interdisciplinary field with high potential to interface with experimental work. READ ALL READ LESS Keywords chemical information science, chemoinformatics, experimental chemistry, interdisciplinary research, drug discovery, big data, open peer review, publishing, data sharing Corresponding Author(s) Jürgen Bajorath ( [email protected] ) Close Corresponding author: Jürgen Bajorath Competing interests: No competing interests were declared. Grant information: The author(s) declared that no grants were involved in supporting this work. Copyright: © 2017 Bajorath J. This is an open access article distributed under the terms of the Creative Commons Attribution License , which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. How to cite: Bajorath J. Expanding the chemical information science gateway [version 1; peer review: not peer reviewed] . F1000Research 2017, 6 :1764 ( https://doi.org/10.12688/f1000research.12772.1 ) First published: 27 Sep 2017, 6 :1764 ( https://doi.org/10.12688/f1000research.12772.1 ) Latest published: 27 Sep 2017, 6 :1764 ( https://doi.org/10.12688/f1000research.12772.1 ) Chemical information science Chemical information science (CIS) comprises any form of chemical structure or data analysis and chemical information retrieval 1 . Chem(o)informatics, which organizes and extracts knowledge from functional data associated with small molecules, analyzes structure-activity relationships, and predicts active compounds, is considered to be a part of CIS 1 , 2 . In addition, CIS encompasses ‘big data’ analysis in chemistry, which is an emerging field 3 . Hence, CIS represents a wide spectrum of computational efforts and also interfaces with experimental chemistry, especially synthetic and medicinal chemistry, and interdisciplinary drug discovery research. The derivation of experimentally testable hypotheses, design of experiments, and large-scale analysis of experimental data are among the central tasks of CIS, in addition to information retrieval from chemical data and the development of computational methods and infrastructures. CIS gateway and advisory board The CIS Gateway (CISG) of F1000Research was conceptualized and initiated in 2015 to provide a venue for open access publication of high-quality papers 2 with open post-publication peer review 4 . It has been the first –and continues to be the only– open review publication platform for CIS including chem(o)informatics. To put emphasis on high-quality publications, CISG has assembled an international advisory board of leading experts and implemented a two-stage review process that is coordinated by gateway advisors. Submissions to CISG are first forwarded to the advisory board to conduct a pre-review (stage 1) and assess whether or not a manuscript fits the scope of CISG and has scientific potential to advance the field. This assessment does not restrict the type of contributions that are submitted, as further discussed below, but serves as an initial checkpoint for scientific quality. Conclusions of the advisory board are forwarded to the authors. If a manuscript is considered to be relevant and of sufficient scientific potential, it is published in CISG and subjected to open peer review (stage 2); if not, authors still have the option to publish their work in F1000Research outside CISG. Members of the advisory board help with reviewer suggestions for CISG publications and frequently participate in the open peer review process. Scope CISG is open to submission of the entire portfolio of F1000Research manuscript categories, except clinical practice articles and editorials (by invitation only). Original research and methods articles, data notes, and software tool descriptions are encouraged and so are opinion articles. The latter offer investigators the opportunity to provide personal accounts of CIS-related topics, articulate their views, and initiate open discussions in the field utilizing the CISG platform. Moreover, CISG strongly encourages off-the-beaten-path contributions including the publication of negative results, demonstration of methodological failures or conceptual flaws, and discussion of new or visionary CIS concepts, even if perceived controversially. Also welcome are case studies presenting individual projects. Case studies provide excellent opportunities to report on interdisciplinary projects combining computational and experimental approaches, for example, in drug discovery research, evaluate computational predictions, and showcase the interplay between computations and experiments. Although CISG has been devised in the spirit of open science and data sharing, it is well understood that researchers from the pharmaceutical or other industries usually are not at liberty to disclose their data such as structures of novel chemical entities. This should not prevent the publication of scientifically stimulating case studies or other contributions in CISG. It is a strength of CISG’s two-stage review process that partly confidential studies can be evaluated by the advisory board and approved for publication if they represent compelling scientific insights and stories, even if not all the data reported can be freely shared. The advent of the ‘big data’ era in chemistry offers additional opportunities. Rapidly growing volumes of increasingly complex and heterogeneous chemical data challenge database structures as much as data analysis and knowledge extraction 3 . New methodological developments are required to handle big data and data note publications communicating related issues will play an important role going forward. Among others, current CISG publications include research articles describing the analysis of biologically relevant molecular similarity values 5 or introducing a mathematical framework for the study of polypharmacology 6 and data notes reporting curated sets of kinase inhibitors 7 for computational research or the collection of all two- and three-dimensional activity cliffs that could be isolated from public chemical structure and activity data sources 8 . CISG already contains publications covering rather diverse research topics and it is sincerely hoped that there will be more to come. In summary, CISG offers a flexible publication platform for an unprecedentedly diverse array of contributions that should be attractive to many investigators in the field. Competitive landscape CISG is positioned in a core area where it competes with conventional journals such as the Journal of Chemical Information and Modeling (J. Chem. Inf. Model.; American Chemical Society), Journal of Cheminformatics (J. Cheminf.; Chemistry Central), or Molecular Informatics (Mol. Inf.; Wiley). Among these, CISG is the only open peer review publication platform and hence fills a void. In addition, J. Chemif. and CISG are open access publications. Historically, J. Chem. Inf. Model. and its precursor, the Journal of Chemical Information and Computer Sciences (J. Chem. Inf. Comput. Sci.) have been flagship journals for the CIS and chem(o)informatics community. However, over the past few years, J. Chem. Inf. Model. has been changing its focus, departing from CIS, and increasingly concentrating on molecular simulations and modeling. As a consequence, currently there is no longer a clear hierarchy among conventional journals in the CIS arena and new opportunities for publication of CIS research are desirable. Clearly, the possibility to accommodate off-the-beaten-path contributions, which CISG strongly encourages, sets it apart from conventional journals and provides further motivation to consider CISG for dissemination of first-class research. Efficient processing of submissions and much shorter publication times of CISG are additional benefits. Audience CIS itself is an interdisciplinary field that spans a wide range of computational sub-disciplines, as discussed above. However, there are ample opportunities to further increase its interdisciplinary nature by exploring interfaces of CIS with experimental work involving chemistry. A good example is the still evolving field of chemical biology, which benefits from the integration of computational approaches 9 . Hence, CISG should also be of considerable interest to a wider scientific community beyond computational experts. This expansion is further supported by the diversity of contributions CISG is able to accommodate, as described above. The future CISG strives for publishing top-level research including method development and applications and will put further emphasis on off-the-beaten-path contributions, which set it apart from conventional journals. The ultimate goal of CISG is becoming a primary venue for publication of research in the broadly defined area of CIS, also involving interdisciplinary work with experimental components from the life sciences. Each CISG publication should be regarded as a must-read in the field, an ambitious but feasible goal. Last but not least, a noted strength of CISG is support by leading investigators recognizing the need for open science. Going forward, this culture will be fostered, focusing on contributions from a premier advisory board. Author contributions JB originally developed the CISG concept and is a founding advisor of the CISG. Competing interests No competing interests were declared. Grant information The author(s) declared that no grants were involved in supporting this work. F1000 recommended References 1. Willett P: From chemical documentation to chemoinformatics: 50 years of chemical information science. J Inf Sci. 2008; 34 (4): 477–499. Publisher Full Text 2. Bajorath J: Entering new publication territory in chemoinformatics and chemical information science [version 1; referees: not peer reviewed]. F1000Res. 2015; 4 : 35. PubMed Abstract | Publisher Full Text | Free Full Text 3. Hu Y, Bajorath J: Entering the ‘big data’ era in medicinal chemistry: molecular promiscuity analysis revisited. Future Sci OA. 2017; 3 (2): FSO179. PubMed Abstract | Publisher Full Text | Free Full Text 4. Walters WP, Bajorath J: On the evolving open peer review culture for chemical information science [version 1; referees: not peer reviewed]. F1000Res. 2015; 4 (Chem Inf Sci): 1350. PubMed Abstract | Publisher Full Text | Free Full Text 5. Jasial S, Hu Y, Vogt M, et al. : Activity-relevant similarity values for fingerprints and implications for similarity searching [version 2; referees: 3 approved]. F1000Res. 2016; 5 (Chem Inf Sci): 591. PubMed Abstract | Publisher Full Text | Free Full Text 6. Maggiora G, Gokhale V: A simple mathematical approach to the analysis of polypharmacology and polyspecificity data [version 1; referees: 3 approved, 1 approved with reservations]. F1000Res. 2017; 6 (Chem Inf Sci): 788. PubMed Abstract | Publisher Full Text | Free Full Text 7. Sharma R, Schürer SC, Muskal SM: High quality, small molecule-activity datasets for kinase research [version 3; referees: 2 approved]. F1000Res. 2016; 5 (Chem Inf Sci): 1366. PubMed Abstract | Publisher Full Text | Free Full Text 8. Hu Y, Furtmann N, Stumpfe D, et al. : Comprehensive knowledge base of two- and three-dimensional activity cliffs for medicinal and computational chemistry [version 1; referees: 3 approved]. F1000Res. 2015; 4 (Chem Inf Sci): 168. Publisher Full Text 9. Schenone M, Dančík V, Wagner BK, et al. : Target identification and mechanism of action in chemical biology and drug discovery. Nat Chem Biol. 2013; 9 (4): 232–240. PubMed Abstract | Publisher Full Text | Free Full Text Comments on this article Comments (1) Version 1 VERSION 1 PUBLISHED 27 Sep 2017 Reader Comment 25 Oct 2017 Egon Willighagen , Maastricht University, The Netherlands 25 Oct 2017 Reader Comment Interesting read! Bringing more Open Science goes above our journals, and all the help is welcome. IMHO. The next steps we need to undertake is make our articles more machine ... Continue reading Interesting read! Bringing more Open Science goes above our journals, and all the help is welcome. IMHO. The next steps we need to undertake is make our articles more machine readable. For example, we want to be have a push-button answer to "give me all articles with logD prediction models with a prediction for compound X within the applicability domain of the model". BTW, the formal abbreviation of the Journal of Cheminformatics is J. Cheminform. BTW, even if you use to nicer sounding J. Cheminf. , please don't forget the 'n' :) Interesting read! Bringing more Open Science goes above our journals, and all the help is welcome. IMHO. The next steps we need to undertake is make our articles more machine readable. For example, we want to be have a push-button answer to "give me all articles with logD prediction models with a prediction for compound X within the applicability domain of the model". BTW, the formal abbreviation of the Journal of Cheminformatics is J. Cheminform. BTW, even if you use to nicer sounding J. Cheminf. , please don't forget the 'n' :) Competing Interests: I'm editor-in-chief of one of the discussed (competing) journals. Close Report a concern Comment ADD YOUR COMMENT Author details Author details Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Bonn, Germany Jürgen Bajorath Roles: Conceptualization, Writing – Original Draft Preparation, Writing – Review & Editing Competing interests No competing interests were declared. Grant information The author(s) declared that no grants were involved in supporting this work. Article Versions (1) version 1 Published: 27 Sep 2017, 6:1764 https://doi.org/10.12688/f1000research.12772.1 Copyright © 2017 Bajorath J. This is an open access article distributed under the terms of the Creative Commons Attribution License , which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. Download Export To Sciwheel Bibtex EndNote ProCite Ref. Manager (RIS) Sente metrics Views Downloads F1000Research - - PubMed Central info_outline Data from PMC are received and updated monthly. - - Citations open_in_new 0 open_in_new 0 open_in_new SEE MORE DETAILS CITE how to cite this article Bajorath J. Expanding the chemical information science gateway [version 1; peer review: not peer reviewed] . F1000Research 2017, 6 :1764 ( https://doi.org/10.12688/f1000research.12772.1 ) NOTE: If applicable, it is important to ensure the information in square brackets after the title is included in all citations of this article. COPY CITATION DETAILS track receive updates on this article Track an article to receive email alerts on any updates to this article. TRACK THIS ARTICLE Share Open Peer Review Current Reviewer Status: NOT PEER REVIEWED NOT PEER REVIEWED Comments on this article Comments (1) Version 1 VERSION 1 PUBLISHED 27 Sep 2017 Reader Comment 25 Oct 2017 Egon Willighagen , Maastricht University, The Netherlands 25 Oct 2017 Reader Comment Interesting read! Bringing more Open Science goes above our journals, and all the help is welcome. IMHO. The next steps we need to undertake is make our articles more machine ... Continue reading Interesting read! Bringing more Open Science goes above our journals, and all the help is welcome. IMHO. The next steps we need to undertake is make our articles more machine readable. For example, we want to be have a push-button answer to "give me all articles with logD prediction models with a prediction for compound X within the applicability domain of the model". BTW, the formal abbreviation of the Journal of Cheminformatics is J. Cheminform. BTW, even if you use to nicer sounding J. Cheminf. , please don't forget the 'n' :) Interesting read! Bringing more Open Science goes above our journals, and all the help is welcome. IMHO. The next steps we need to undertake is make our articles more machine readable. For example, we want to be have a push-button answer to "give me all articles with logD prediction models with a prediction for compound X within the applicability domain of the model". BTW, the formal abbreviation of the Journal of Cheminformatics is J. Cheminform. BTW, even if you use to nicer sounding J. Cheminf. , please don't forget the 'n' :) Competing Interests: I'm editor-in-chief of one of the discussed (competing) journals. Close Report a concern Comment ADD YOUR COMMENT keyboard_arrow_left keyboard_arrow_right Not Peer Reviewed This article is an Editorial and has not been subject to external peer review. 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