WebChem-JSM is a software system that is an information environment for application of the JSM method in the discovery of structure–activity relationships in pharmacology and related fields. A client–server architecture based on web technology is proposed to solve tasks. Compared to past solutions of this problem, centralized storage of data and knowledge together with the ability to accumulate knowledge are attained. The modular architecture of the system provides rich capabilities for deploying various versions of the components, for comparative study of solvers and strategies of JSM method. For the first time, a parallel JSM solver is used in an intellectual JSM system to achieve greater performance.
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Cunningham, A.R., Cunningham, S.L., Consoer, D.M., Moss, S.T., and Karol, M.H., Development of an information-intensive structure-activity relationship model and its application to human respiratory chemical sensitizers, SAR QSAR Environ. Res., 2005, vol. 16, no. 3, pp. 273–285.
Kumar, P., Carrasquer, C.A., Carter, A., Song, Z., and Cunningham, A.R., A categorical structure-activity relationship analysis of GPR119 ligands, SAR QSAR Environ. Res., 2014, vol. 25, no. 11, pp. 891–903.
Leibov, A.E., Automatic encoding of chemical structures by FCCS code, Itogi Nauki Tekh., Ser. Inf., 1991, vol. 15, pp. 141–158.
Blinova, V.G. and Dobrynin, D.A., Languages for representing chemical structures for intellectual systems for construction of medicine, Nauchn.-Tekhn. Inform., Ser. 2. Protsessy Sist., 2000, no. 6, pp. 14–21.
Olshansky, D.L., Blinova, V.G., and Dobrinin, D.A., Automatic encoding of chemical compounds by fragmental superposition of substructures code, Nauchn. Tekhn. Inform., Ser. 2. Protsessy Sist., 2015, no. 5, pp. 7–18.
Sushko, I., Salmina, E., Potemkin, V.A., Pod, G., and Tetko, I.V., ToxAlerts: A web server of structural alerts for toxic chemicals and compounds with potential adverse reactions, J. Chem. Inf. Model., 2012, vol. 52.
HTML5 W3C Recommendation. http://www.w3.org/TR/html5/
The Django project. www.djangoproject.com/
The uWSGI project. http://uwsgi-docs.readthedocs.org/en/latest/
Task, Queue., http://www.celeryproject.org/
Celery: Distributed Task Queue. http://fimi.ua.ac.be/data/
Olshansky, D.L., On selection of the algorithm for parallel implementation of induction step in intellectual JSM-systems, Nauchn.-Tekhn. Inform., Ser. 2. Protsessy Sist., 2015, no. 7, pp. 10–19.
Krajca, P., Outrata, J., and Vychodil, V., Parallel recursive algorithm for FCA, Proc. CLA CEUR WS, 433, 2008.
Krajca, P., Outrata, J., and Vychodil, V., Advances in algorithms based on CbO, Proc. CLA, 2010, pp. 325–337.
Andrews, S., A 'Best-of-Breed’ approach for designing a fast algorithm for computing fixpoints of Galois Connections, Inf. Sci., 2015, pp. 633–649.
Open Babel: The Open Source Chemistry Toolbox. http://openbabel.org/
Blinova, V.G., Dobrynin, D.A, Pankratova, E.S, Fabrikantova, E.F., and Finn, V.K., Intellectual systems of the JSM type–computer implementation of system analysis in sciences of life, Trudy Pervoi mezhdunarodnoi konferentsii SAIT-2005 (Proc. 1st Int. Conf. SAIT2005), Pereslavl-Zalessky, 2005, vol. 1, pp. 149–155.
Original Russian Text © D.L. Olshansky, 2015, published in Nauchno-Tekhnicheskaya Informatsiya, Seriya 2, 2015, No. 9, pp. 2–11.
The article was translated by the author.
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Olshansky, D.L. WEBCHEM-JSM: an information environment for implementation of the JSM method in pharmacology. Autom. Doc. Math. Linguist. 49, 153–162 (2015). https://doi.org/10.3103/S0005105515050039