medlitГигиена и санитарияHygiene and Sanitation0016-99002412-0650Federal Scientific Center of Hygiene named after F.F. Erisman10.47470/0016-9900-2024-103-10-1243-1250pvtkpjmedlit-4427Research ArticleПРОФИЛАКТИЧЕСКАЯ ТОКСИКОЛОГИЯ И ГИГИЕНИЧЕСКОЕ НОРМИРОВАНИЕPREVENTIVE TOXICOLOGY AND HYGIENIC STANDARTIZATIONИнформационные ресурсы в области токсичности и опасности химических веществ как современный инструмент профилактической токсикологииInformation resources in the field of toxicity and danger of chemicals as a modern tool of preventive toxicologyhttps://orcid.org/0000-0002-9458-3184ПотапченкоТимур ДмитриевичPotapchenkoTimur D.

Канд. техн. наук, мл. науч. сотр. отд. профилактической токсикологии и медико-биологических исследований, ФГБУ «ЦСП» ФМБА, 119121, Москва, Россия

e-mail: TPotapchenko@cspmz.ru

PhD (Engineering), Junior Researcher at the Department of Preventive Toxicology and Biomedical Research, Centre for Strategic Planning of the Federal medical and biological agency, Moscow 119121, Russian Federation

e-mail: TPotapchenko@cspmz.ru

TPotapchenko@cspmz.ruhttps://orcid.org/0000-0002-4249-1093Лебедь-ШарлевичЯна ИвановнаLebed-SharlevichYana I.

Канд. биол. наук, ст. науч. сотр. отд. профилактической токсикологии и медико-биологических исследований, ФГБУ «ЦСП» ФМБА, 119121, Москва, Россия

e-mail: YaSharlevich@cspmz.ru

PhD (Biology), Senior Researcher at the Department of Preventive Toxicology and Biomedical Research, Centre for Strategic Planning of the Federal medical and biological agency, Moscow 119121, Russian Federation

e-mail: YaSharlevich@cspmz.ru

YaSharlevich@cspmz.ruhttps://orcid.org/0000-0003-1048-6342МанаеваЕлизавета СергеевнаManaevaElizaveta S.

Канд. биол. наук, ст. науч. сотр. отд. профилактической токсикологии и медико-биологических исследований, ФГБУ «ЦСП» ФМБА, 119121, Москва, Россия

e-mail: EManaeva@cspfmba.ru

PhD (Biology), Senior Researcher at the Department of Preventive Toxicology and Biomedical Research, Centre for Strategic Planning of the Federal medical and biological agency, Moscow 119121, Russian Federation

e-mail: EManaeva@cspfmba.ru

EManaeva@cspfmba.ruФГБУ «Центр стратегического планирования и управления медико-биологическими рисками здоровью» Федерального медико-биологического агентстваРоссияCentre for Strategic Planning of the Federal medical and biological agencyRussian Federation2024191120241031012431250Copyright © Потапченко Т.Д., Лебедь-Шарлевич Я.И., Манаева Е.С., 20242024Потапченко Т.Д., Лебедь-Шарлевич Я.И., Манаева Е.С.Potapchenko T.D., Lebed-Sharlevich Y.I., Manaeva E.S.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://www.rjhas.ru/jour/article/view/4427

В настоящей статье рассмотрена история развития баз данных и национальных реестров химических веществ, сформированных для реализации программ защиты окружающей среды и здоровья населения. Приведён обзор современных информационно-поисковых систем, обеспечивающих доступ к сведениям о физико-химических и токсиколого-гигиенических свойствах химических веществ. Оценена функциональность изученных систем на предмет полноты содержания информации о химических веществах, их свойствах, влиянии на организм теплокровных животных, экотоксичности и использовании. Обзор осуществлён по следующим базам: регистр токсических эффектов химических соединений RTECS; Risk Assessment Information System (RAIS); PubChem; eChemPortal; ChemSpider; CompTox Chemistry Dashboard. Проведённый анализ показал, что базы данных содержат большой массив информации о свойствах различных химических соединений. Однако каждая база обладает своей спецификой и требует определённых навыков при поиске необходимых сведений, что значительно усложняет данную процедуру и влияет на скорость обработки получаемой информации. В связи с этим необходимо разработать программный продукт, функциональные возможности которого позволят проводить поиск информации по всем общедоступным базам данных химических веществ. Автоматизация информационно-аналитических процессов позволит существенно сократить время работы с различными ресурсами при проведении федерального государственного санитарно-эпидемиологического надзора и медико-санитарного обеспечения работников с особо опасными условиями труда. ФГБУ ЦСП ФМБА России разрабатывает программный продукт «Гигиеническая характеристика», объединяющий основную информацию о токсичности химических веществ.

Участие авторов

Участие авторов: Потапченко Т.Д. — редактирование; Лебедь-Шарлевич Я.И. — сбор материала и обработка данных, написание текста, редактирование; Манаева Е.С. — сбор материала и обработка данных, написание текста, редактирование. Все соавторы — концепция и дизайн исследования, утверждение окончательного варианта статьи, ответственность за целостность всех частей статьи.

Конфликт интересов

Конфликт интересов. Авторы декларируют отсутствие явных и потенциальных конфликтов интересов в связи с публикацией данной статьи.

Финансирование

Финансирование. Исследование проведено в рамках выполнения государственного задания (шифр «Химбезопасность»).

Поступила

Поступила: 05.07.2024 / Поступила после доработки: 11.10.2024 / Принята к печати: 15.10.2024 / Опубликована: 19.11.2024

This article examines the history of the development of databases and national registries of chemical substances formed to implement programs to protect the environment and public health. A review of modern information retrieval systems is given that provide access to data about the physicochemical, toxicological and hygienic properties of chemicals. The functionality of the studied systems was assessed for the completeness of information about chemicals, their properties, effects on the body of warm-blooded animals, ecotoxicity, and use. The review was carried out using the following databases: Register of toxic effects of chemical compounds RTECS; Risk Assessment Information System (RAIS); PubChem; eChemPortal; ChemSpider; CompTox Chemistry Dashboard. The analysis showed the databases to contain a large amount of data on the characteristics of various chemical compounds. However, each database has its own specifics and requires certain skills when searching for the necessary information, which significantly complicates this procedure and affects the speed of processing the information received. In this regard, at the moment there is a need to develop a software product, the functionality of which will allow searching for the necessary information in all publicly available chemical substance databases. Automation of information and analytical activities will make it possible to significantly reduce the time spent working with various resources when conducting federal state sanitary and epidemiological surveillance and medical care for workers with particularly hazardous working conditions. Centre for Strategic Planning, of the Federal medical and biological agency is working to create a new software product “Hygienic Characteristics”, which will contain all the basic information about the toxicity of chemicals.

Contribution

Contribution: Lebed-Sharlevich Ya.I., Manaeva E.S. — collection and processing of material, writing a text, editing; Potapchenko T.D. — editing. All authors are responsible for the concept and design of the study, integrity of all parts of the manuscript and approval of the manuscript final version.

Conflict of interest

Conflict of interest. The authors declare no conflict of interest.

Acknowledgement

Acknowledgement. The study was carried out as a part of the state assignment (code: Chemical safety).

Received

Received: July 5, 2024 / Revised: October 11, 2024 / Accepted: October 15, 2024 / Published: November 19, 2024

базы данныхгосударственные реестры химических веществхимическая безопасностьтоксичностьdatabasesnational chemical substance registrieschemical safetytoxicityReferencesХамидулина Х.Х., Курляндский Б.А. 20-летний опыт информационно-аналитической деятельности ФБУЗ «Российский регистр потенциально опасных химических и биологических веществ» Роспотребнадзора. Токсикологический вестник. 2012; (6): 2–5. https://elibrary.ru/tquofpKhamidulina Kh.Kh., Kurlyandskiy B.A. Federal Budget Health Establishment «Russian Register of Potentially Hazardous Chemical and Biological Substances»: 20-year experience in information and analytical activity. Toksikologicheskii vestnik. 2012; (6): 2–5. https://elibrary.ru/tquofp (in Russian)Strategic Approach to International Chemicals Management; 2007. Available at: https://saicm.org/About/Documents/tabid/5460/language/en-US/Default.aspxStrategic Approach to International Chemicals Management; 2007. Available at: https://saicm.org/About/Documents/tabid/5460/language/en-US/Default.aspxWHO. National chemicals registers and inventories: benefits and approaches to development; 2018. Available at: https://who.int/europe/publications/i/item/9789289052948WHO. National chemicals registers and inventories: benefits and approaches to development; 2018. Available at: https://who.int/europe/publications/i/item/9789289052948ChemSafetyPRO. Japanese ENCS: List of Existing and New Chemical Substances. Available at: https://chemsafetypro.com/Topics/Japan/Japan_ENCS_Inventory_of_Existing_and_New_Chemical_Substances.htmlChemSafetyPRO. Japanese ENCS: List of Existing and New Chemical Substances. Available at: https://chemsafetypro.com/Topics/Japan/Japan_ENCS_Inventory_of_Existing_and_New_Chemical_Substances.htmlEPA. TSCA Chemical Substance Inventory. About the TSCA Chemical Substance Inventory. Available at: https://epa.gov/tsca-inventory/about-tsca-chemical-substance-inventoryEPA. TSCA Chemical Substance Inventory. About the TSCA Chemical Substance Inventory. Available at: https://epa.gov/tsca-inventory/about-tsca-chemical-substance-inventoryRegulation (EC) No 1907/2006 of the European Parliament and of the Council of 18 December 2006 concerning the Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH), establishing a European Chemicals Agency, amending Directive 1999/45/EC and repealing Council Regulation (EEC) No 793/93 and Commission Regulation (EC) No 1488/94 as well as Council Directive 76/769/EEC and Commission Directives 91/155/EEC, 93/67/EEC, 93/105/EC and 2000/21/EC; 2006. Available at: https://clck.ru/3EZqm4Regulation (EC) No 1907/2006 of the European Parliament and of the Council of 18 December 2006 concerning the Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH), establishing a European Chemicals Agency, amending Directive 1999/45/EC and repealing Council Regulation (EEC) No 793/93 and Commission Regulation (EC) No 1488/94 as well as Council Directive 76/769/EEC and Commission Directives 91/155/EEC, 93/67/EEC, 93/105/EC and 2000/21/EC; 2006. Available at: https://clck.ru/3EZqm4Хамидулина Х.Х., Егиазарян А.Р., Швыкина С.А. Российский регистр потенциально опасных химических и биологических веществ: 30 лет в авангарде регулирования химической безопасности в Российской Федерации. Здравоохранение Российской Федерации. 2022; 66(5): 428–30. https://doi.org/10.47470/0044-197X-2022-66-5-428-430 https://elibrary.ru/vergpzKhamidulina Kh.Kh., Yeghiazaryan A.R., Shvykina S.A. Russian Register of Potentially Hazardous Chemical and Biological Substances: 30 years in the forefront of chemical safety in the Russian Federation. Zdravookhranenie Rossiiskoi Federatsii. 2022; 66(5): 428–30. https://doi.org/10.47470/0044-197X-2022-66-5-428-430 https://elibrary.ru/vergpz (in Russian)Федеральный регистр потенциально опасных химических и биологических веществ. Available at: https://rpohv.ru/online/Russian Register of Potentially Hazardous Chemical and Biological Substances. Available at: https://rpohv.ru/online/Мирошник А.А., Филаткин П.В., Дружинина Н.А. Роль технического регламента Евразийского экономического союза «О безо-пасности химической продукции» в развитии системы государственного регулирования обращения химических веществ и смесей Российской Федерации. Вестник Евразийской науки. 2021; 13(6): 43. https://elibrary.ru/sijvnfMiroshnik A.A., Filatkin P.V., Druzhinina N.A. The role of the technical regulation of the Eurasian Economic Union «On the safety of chemical products» in development of the system of state national regulation of chemicals and mixtures circulation in the Russian Federation. Vestnik Evraziiskoi nauki. 2021; 13(6): 43. https://elibrary.ru/sijvnf (in Russian)Сударкина Е.С., Ляшик А.М., Юрасова А.А. Регистр ПБ как средство обеспечения потребителей качественной информацией. Компетентность. 2013; (7): 24–7. https://elibrary.ru/thvgfbSudarkina E.S., Lyashik A.M., Yurasova A.A. The PB Register as a means of providing consumers with quality information. Kompetentnost’. 2013; (7): 24–7. https://elibrary.ru/thvgfb (in Russian)RTECS. Available at: https://clck.ru/3EZrC5lRTECS. Available at: https://clck.ru/3EZrC5lBIOVIA Databases. RTECS. Available at: https://3ds.com/products/biovia/databasesBIOVIA Databases. RTECS. Available at: https://3ds.com/products/biovia/databasesSweet D.V., Anderson V.P., Fang J. An overview of the registry of toxic effects of chemical substances (RTECS): critical information on chemical hazards. Chem. Health Saf. 1999; 6(6): 12–6. https://doi.org/10.1016/S1074-9098(99)00058-1Sweet D.V., Anderson V.P., Fang J. An overview of the registry of toxic effects of chemical substances (RTECS): critical information on chemical hazards. Chem. Health Saf. 1999; 6(6): 12–6. https://doi.org/10.1016/S1074-9098(99)00058-1BIOVIA Bioactivity databases. Datasheet. Available at: https://3ds.com/assets/invest/2023-10/biovia-bioactivity-databases.pdfBIOVIA Bioactivity databases. Datasheet. Available at: https://3ds.com/assets/invest/2023-10/biovia-bioactivity-databases.pdfComprehensive Guide to the Registry of Toxic Effects of Chemical Substances (RTECS®). Available at: https://cchst.ca/products/Supplements/RTECS_English/RTECSGuideFeb2021.pdfComprehensive Guide to the Registry of Toxic Effects of Chemical Substances (RTECS®). Available at: https://cchst.ca/products/Supplements/RTECS_English/RTECSGuideFeb2021.pdfvon Korff M., Sander T. Toxicity-indicating structural patterns. J. Chem. Inf. Model. 2006; 46(2): 536–44. https://doi.org/10.1021/ci050358kvon Korff M., Sander T. Toxicity-indicating structural patterns. J. Chem. Inf. Model. 2006; 46(2): 536–44. https://doi.org/10.1021/ci050358kWang J., Lai L., Tang Y. Structural features of toxic chemicals for specific toxicity. J. Chem. Inf. Comput. Sci. 1999; 39(6): 1173–89. https://doi.org/10.1021/ci990039rWang J., Lai L., Tang Y. Structural features of toxic chemicals for specific toxicity. J. Chem. Inf. Comput. Sci. 1999; 39(6): 1173–89. https://doi.org/10.1021/ci990039rBhat T., Dolislager F., Stewart D., Manning K., Noto K., Galloway L., et al. An Overview of the Risk Assessment Information System. Oak Ridge; 2023.Bhat T., Dolislager F., Stewart D., Manning K., Noto K., Galloway L., et al. An Overview of the Risk Assessment Information System. Oak Ridge; 2023.RAIS Chemical PRG Calculator. Available at: https://rais.ornl.gov/cgi-bin/prg/PRG_search?select=chemRAIS Chemical PRG Calculator. Available at: https://rais.ornl.gov/cgi-bin/prg/PRG_search?select=chemKim S., Chen J., Cheng T., Gindulyte A., He J., He S., et al. PubChem 2023 update. Nucleic Acids Res. 2023; 51(D1): D1373–80. https://doi.org/10.1093/nar/gkac956Kim S., Chen J., Cheng T., Gindulyte A., He J., He S., et al. PubChem 2023 update. Nucleic Acids Res. 2023; 51(D1): D1373–80. https://doi.org/10.1093/nar/gkac956Tomasulo P. ChemIDplus – super source for chemical and drug information. Med. Ref. Serv. Q. 2002; 21(1): 53–9. https://doi.org/10.1300/J115v21n01_04Tomasulo P. ChemIDplus – super source for chemical and drug information. Med. Ref. Serv. Q. 2002; 21(1): 53–9. https://doi.org/10.1300/J115v21n01_04ChemIDplus and the Drug Information Portal Content Available From PubChem Only Starting December 2022. Available at: https://nlm.nih.gov/pubs/techbull/ja22/ja22_pubchem.htmlChemIDplus and the Drug Information Portal Content Available From PubChem Only Starting December 2022. Available at: https://nlm.nih.gov/pubs/techbull/ja22/ja22_pubchem.htmlKim S., Thiessen P.A., Cheng T., Zhang J., Gindulyte A., Bolton E.E. PUG-View: programmatic access to chemical annotations integrated in PubChem. J. Cheminform. 2019; 11(1): 56. https://doi.org/10.1186/s13321-019-0375-2Kim S., Thiessen P.A., Cheng T., Zhang J., Gindulyte A., Bolton E.E. PUG-View: programmatic access to chemical annotations integrated in PubChem. J. Cheminform. 2019; 11(1): 56. https://doi.org/10.1186/s13321-019-0375-2PubChem Data Sources. Available at: https://pubchem.ncbi.nlm.nih.gov/sources/PubChem Data Sources. Available at: https://pubchem.ncbi.nlm.nih.gov/sources/Kim S. Exploring chemical information in PubChem. Curr. Protoc. 2021; 1(8): e217. https://doi.org/10.1002/cpz1.217Kim S. Exploring chemical information in PubChem. Curr. Protoc. 2021; 1(8): e217. https://doi.org/10.1002/cpz1.217PubChem. Available at: https://pubchem.ncbi.nlm.nih.gov/PubChem. Available at: https://pubchem.ncbi.nlm.nih.gov/Kim S., Thiessen P.A., Bolton E.E., Chen J., Fu G., Gindulyte A., et al. PubChem substance and compound databases. Nucleic Acids Res. 2016; 44(D1): D1202–13. https://doi.org/10.1093/nar/gkv951Kim S., Thiessen P.A., Bolton E.E., Chen J., Fu G., Gindulyte A., et al. PubChem substance and compound databases. Nucleic Acids Res. 2016; 44(D1): D1202–13. https://doi.org/10.1093/nar/gkv951Li Q., Cheng T., Wang Y., Bryant S.H. PubChem as a public resource for drug discovery. Drug Discov. Today. 2010; 15(23–24): 1052–7. https://doi.org/10.1016/j.drudis.2010.10.003Li Q., Cheng T., Wang Y., Bryant S.H. PubChem as a public resource for drug discovery. Drug Discov. Today. 2010; 15(23–24): 1052–7. https://doi.org/10.1016/j.drudis.2010.10.003Kim S., Chen J., Cheng T., Gindulyte A., He J., He S., et al. PubChem in 2021: new data content and improved web interfaces. Nucleic Acids Res. 2021; 49(D1): D1388–95. https://doi.org/10.1093/nar/gkaa971Kim S., Chen J., Cheng T., Gindulyte A., He J., He S., et al. PubChem in 2021: new data content and improved web interfaces. Nucleic Acids Res. 2021; 49(D1): D1388–95. https://doi.org/10.1093/nar/gkaa971Himmetoglu B. Tree based machine learning framework for predicting ground state energies of molecules. J. Chem. Phys. 2016; 145(13): 134101. https://doi.org/10.1063/1.4964093Himmetoglu B. Tree based machine learning framework for predicting ground state energies of molecules. J. Chem. Phys. 2016; 145(13): 134101. https://doi.org/10.1063/1.4964093Ludwig M., Dührkop K., Böcker S. Bayesian networks for mass spectrometric metabolite identification via molecular fingerprints. Bioinformatics. 2018; 34(13): i333–40. https://doi.org/10.1093/bioinformatics/bty245Ludwig M., Dührkop K., Böcker S. Bayesian networks for mass spectrometric metabolite identification via molecular fingerprints. Bioinformatics. 2018; 34(13): i333–40. https://doi.org/10.1093/bioinformatics/bty245Dias T., Gaudêncio S.P., Pereira F. A computer-driven approach to discover natural product leads for methicillin-resistant Staphylococcus aureus infection therapy. Mar. Drugs. 2018; 17(1): 16. https://doi.org/10.3390/md17010016Dias T., Gaudêncio S.P., Pereira F. A computer-driven approach to discover natural product leads for methicillin-resistant Staphylococcus aureus infection therapy. Mar. Drugs. 2018; 17(1): 16. https://doi.org/10.3390/md17010016Korkmaz S. Deep learning-based imbalanced data classification for drug discovery. J. Chem. Inf. Model. 2020; 60(9): 4180–90. https://doi.org/10.1021/acs.jcim.9b01162Korkmaz S. Deep learning-based imbalanced data classification for drug discovery. J. Chem. Inf. Model. 2020; 60(9): 4180–90. https://doi.org/10.1021/acs.jcim.9b01162Isigkeit L., Chaikuad A., Merk D. A consensus compound/bioactivity dataset for data-driven drug design and chemogenomics. Molecules. 2022; 27(8): 2513. https://doi.org/10.3390/molecules27082513Isigkeit L., Chaikuad A., Merk D. A consensus compound/bioactivity dataset for data-driven drug design and chemogenomics. Molecules. 2022; 27(8): 2513. https://doi.org/10.3390/molecules27082513Policy Commons. Sally D.M. eChemPortal eChemPortal Guidance for New Participants; 2023. Available at: https://policycommons.net/artifacts/3812111/echemportal-echemportal-guidance-for-new-participants/4618027/Policy Commons. Sally D.M. eChemPortal eChemPortal Guidance for New Participants; 2023. Available at: https://policycommons.net/artifacts/3812111/echemportal-echemportal-guidance-for-new-participants/4618027/eChemPortal. General Information on the Portal. Available at: https://echemportal.org/echemportal/page/1eChemPortal. General Information on the Portal. Available at: https://echemportal.org/echemportal/page/1Pence H.E., Williams A. ChemSpider: An online chemical information resource. J. Chem. Educ. 2010; 87(11): 1123–4. https://doi.org/10.1021/ed100697wPence H.E., Williams A. ChemSpider: An online chemical information resource. J. Chem. Educ. 2010; 87(11): 1123–4. https://doi.org/10.1021/ed100697wWilliams A.J., Grulke C.M., Edwards J., McEachran A.D., Mansouri K., Baker N.C., et al. The CompTox Chemistry Dashboard: a community data resource for environmental chemistry. J. Cheminform. 2017; 9(1): 61. https://doi.org/10.1186/s13321-017-0247-6Williams A.J., Grulke C.M., Edwards J., McEachran A.D., Mansouri K., Baker N.C., et al. The CompTox Chemistry Dashboard: a community data resource for environmental chemistry. J. Cheminform. 2017; 9(1): 61. https://doi.org/10.1186/s13321-017-0247-6Lowe C.N., Williams A.J. Enabling high-throughput searches for multiple chemical data using the US-EPA CompTox chemicals dashboard. J. Chem. Inf. Model. 2021; 61(2): 565–70. https://doi.org/10.1021%2Facs.jcim.0c01273Lowe C.N., Williams A.J. Enabling high-throughput searches for multiple chemical data using the US-EPA CompTox chemicals dashboard. J. Chem. Inf. Model. 2021; 61(2): 565–70. https://doi.org/10.1021%2Facs.jcim.0c01273Helman G., Shah I., Williams A.J., Edwards J., Dunne J., Patlewicz G. Generalised read-across (GenRA): a workflow implemented into the EPA CompTox chemicals dashboard. Altex. 2019; 36(3): 462–5. https://doi.org/10.14573/altex.1811292Helman G., Shah I., Williams A.J., Edwards J., Dunne J., Patlewicz G. Generalised read-across (GenRA): a workflow implemented into the EPA CompTox chemicals dashboard. Altex. 2019; 36(3): 462–5. https://doi.org/10.14573/altex.1811292Baker N., Knudsen T., Williams A. Abstract Sifter: a comprehensive front-end system to PubMed. F1000Res. 2017; 6: Chem Inf Sci-2164. https://doi.org/10.12688/f1000research.12865.1Baker N., Knudsen T., Williams A. Abstract Sifter: a comprehensive front-end system to PubMed. F1000Res. 2017; 6: Chem Inf Sci-2164. https://doi.org/10.12688/f1000research.12865.1Williams A.J., Lambert J.C., Thayer K., Dorne J.L.C. Sourcing data on chemical properties and hazard data from the US-EPA CompTox Chemicals Dashboard: A practical guide for human risk assessment. Environ. Int. 2021; 154: 106566. https://doi.org/10.1016/j.envint.2021.106566Williams A.J., Lambert J.C., Thayer K., Dorne J.L.C. Sourcing data on chemical properties and hazard data from the US-EPA CompTox Chemicals Dashboard: A practical guide for human risk assessment. Environ. Int. 2021; 154: 106566. https://doi.org/10.1016/j.envint.2021.106566Polishchuk P.G., Madzhidov T.I., Varnek A. Estimation of the size of drug-like chemical space based on GDB-17 data. J. Comput. Aided Mol. Des. 2013; 27(8): 675–9. https://doi.org/10.1007/s10822-013-9672-4Polishchuk P.G., Madzhidov T.I., Varnek A. Estimation of the size of drug-like chemical space based on GDB-17 data. J. Comput. Aided Mol. Des. 2013; 27(8): 675–9. https://doi.org/10.1007/s10822-013-9672-4

The authors declare that there are no conflicts of interest present.