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Computer-aided prediction of biological activity spectra for organic compounds: the possibilities and limitations

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Russian Chemical Bulletin Aims and scope

Abstract

We describe the current version of the PASS program for prediction of biological activity spectra of organic compounds based on analysis of structure—activity relationships (SAR) for a training set containing information on more than 1000 000 biologically active organic compounds. The average accuracy of prediction for more than 5 000 types of biological activity exceeds a value of 0.96. To analyze quantitative SAR, the GUSAR program was developed. The advantages of GUSAR were demonstrated in a number of computational experiments. The local versions of the PASS and GUSAR programs, as well as 19 freely available web services were developed. The latter are freely accessible via the Internet at http://way2drug.com/dr. The web services at the Way2Drug portal are used by more than 24 000 researchers working in about 100 countries. Currently, more than 830 000 predictions were made, the most promising compounds were selected for chemical synthesis, and priorities for testing their biological activity were established. The PharmaExpert software was developed to analyze the results of the PASS- and GUSAR-based predictions and to search for chemical compounds with necessary biological activity spectra. Combined use of the PASS, GUSAR, and PharmaExpert programs enables an assessment of the pharmacotherapeutic, adverse, and toxic effects of new compounds based on the systems pharmacology.

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References

  1. L. A. Piruzyan, A. G. Malenkov, G. M. Barenboim, Vestn. AN SSSR [Herald of the USSR Academy of Sciences], 1977, Iss. 2, 50 (in Russian).

    Google Scholar 

  2. G. M. Barenboim, A. G. Malenkov, Biologicheski aktivnye veshchestva. Novye printsipy poiska [Biologically Active Substances. New Principles of Search], Nauka, Moscow, 1986, 363 pp. (in Russian).

    Google Scholar 

  3. L. A. Piruzyan, Meditsinskaya biofizika. Biologicheskie ispyta-niya khimicheskikh soedineniy [Medical Biophysics. Biological Tests of Chemical Compounds], Meditsina, Moscow, 2005, Vol. 1, 844 pp.; Vol. 2, 752 pp. (in Russian).

  4. V. V. Avidon, E. M. Mikhailovskii, L. A. Piruzyan, Pharm. Chem. J., 1977, 11, 754.

    Article  Google Scholar 

  5. V. V. Avidon, V. S. Arolovich, S. P. Kozlova, L. A. Piruzyan, Pharm. Chem. J., 1978, 12, 637.

    Google Scholar 

  6. V. V. Avidon, V. S. Arolovich, V. G. Blinova, S. P. Kozlova, A. M. Freidina, Pharm. Chem. J., 1983, 17, 214.

    Article  Google Scholar 

  7. V. V. Avidon, V. S. Arolovich, V. G. Blinova, A. M. Freidina, Pharm. Chem. J., 1983, 17, 47.

    Article  Google Scholar 

  8. V. E. Golender, A. B. Rozenblit, Avtomatika i telemekhanika, 1974, 11, 99 [Automation and Remote Control (Engl. Transl.), 1974, 11].

    Google Scholar 

  9. V. E. Golender, A. B. Rozenblit, Vychislitel'nye metody kon-struirovaniya lekarstv [Computer-Assisted Methods for Drug Design], Zinatne, Riga, 1978, 232 pp. (in Russian).

    Google Scholar 

  10. A. B. Rozenblit, V. E. Golender, Logiko-kombinatornye metody V. konstruirovanii lekarstv [Logical Combinatorial Methods in Drug Design], Zinatne, Riga, 1984, 352 pp. (in Russian).

    Google Scholar 

  11. V. V. Poroikov, in Meditsinskaya biofizika. Biologicheskie ispytaniya khimicheskikh soedineniy [Medical Biophysics. Biological Tests of Chemical Compounds], Meditsina, Moscow, 2005, Vol. 1, p. 546 (in Russian).

    Google Scholar 

  12. Polozhenie o poryadke gosudarstvennoy registratsii, biologi-cheskikh ispytaniy i otbora vnov'poluchennykh V. SSSR khimi-cheskikh soedineniy [Regulations on Procedure for State Registration, Biological Tests, and Selection of New Chemical Compounds Synthesized in the USSR], utverzhdeno Posta-novleniem Gosudarstvennogo komiteta SSSR po nauke i tekhnike [approved by the USSR State Committee for Science and Technology] on April 26, 1989, No. 269, Gos. komitet po nauke i tekhnike, Moscow, 1983, 6 pp. (in Russian).

  13. Yu. V. Burov, L. V. Korolchenko, V. V. Poroikov, Byull. Vsesoyuzn. nauchn. tsentra po bezopasnosti biologicheski ak-tivnykh veshchestv [Bull. All-Union Scientific Center for Safety of Biologically Active Substances], 1990, Iss. 1, 4 (in Russian).

    Google Scholar 

  14. C. Hancsh, T. Fujita, J. Am. Chem. Soc., 1964, 86, 1616.

    Article  Google Scholar 

  15. S. M. Free, J. W. Wilson, J. Med. Chem., 1964, 7, 395.

    Article  CAS  PubMed  Google Scholar 

  16. L. B. Kier, Mol. Pharmacol., 1967, 3, 487.

    CAS  PubMed  Google Scholar 

  17. D. A. Filimonov, V. V. Poroikov, in Bioactive Compounds Design: Possibilities for Industrial Use, BIOS Scientific Publishers, Oxford (UK), 1996, p. 47.

    Google Scholar 

  18. D. Filimonov, V. Poroikov, Yu. Borodina, T. Gloriozova, J. Chem. Inf. Comput. Sci., 1999, 39, 666.

    Article  CAS  Google Scholar 

  19. D. A. Filimonov, D. S. Druzhilovskiy, A. A. Lagunin, T. A. Gloriozova, A. V. Rudik, A. V. Dmitriev, P. V. Pogodin, V. V. Poroikov, Biomed. Chem.: Res. Methods, 2018, 1, e00004 (in Russian).

    Google Scholar 

  20. V. V. Poroikov, D. A. Filimonov, Yu. V. Borodina, A. A. Lagunin, A. Kos, J. Chem. Inform. Comput. Sci., 2000, 40, 1349.

    Article  CAS  Google Scholar 

  21. A. Mauri, V. Consonni, R. Todeschini, Molecular Descriptors, in Handbook of Computational Chemistry, Ed. J. Leszczynski, Springer, Dordrecht, 2016, pp. 1.

    Google Scholar 

  22. V. V. Poroikov, Khimiya V. Rossii [Chemistry in Russia], 1999, Iss. 2, 8 (in Russian).

  23. A. Lagunin, A. Stepanchikova, D. Filimonov, V. Poroikov, Bioinformatics, 2000, 16, 747.

    Article  CAS  PubMed  Google Scholar 

  24. S. Anzali, G. Barnickel, B. Cezanne, M. Krug, D. Filimonov, V. Poroikov, J. Med. Chem., 2001, 44, 2432.

    Article  CAS  PubMed  Google Scholar 

  25. V. V. Poroikov, D. A. Filimonov, W.-D. Ihlenfeldt, T. A. Gloriozova, A. A. Lagunin, Yu. V. Borodina, A. V. Stepanchikova, M. C. Nicklaus, J. Chem. Inform. Comput. Sci., 2003, 43, 228.

    Article  CAS  Google Scholar 

  26. D. A. Filimonov, V. V. Poroikov, Probabilistic Approach in Activity Prediction, in Chemoinformatics Approaches to Virtual Screening, Eds A. Varnek, A. Tropsha, RSC Publishing, Cambridge (UK), 2008, pp. 182–216.

    Chapter  Google Scholar 

  27. D. Filimonov, A. Lagunin, A. Rudik, D. Druzhilovsky, S. Ivanov, P. Pogodin, V. Poroikov, in Abstr. Book of the 20th Eur. Symp. on Quantitative Structure—Activity Relationships (August 31—September 4, 2014, St. Petersburg, Russia), LD Organisation, Louvain-1a-Neuve, Belgium, 2014, p. 105.

    Google Scholar 

  28. A. Dalby, J. G. Nourse, W. D. Hounshell, A. K. I. Gushurst, D. L. Grier, B. A. Leland, J. Laufer, J. Chem. Inf. Comput. Sci., 1992, 32, 244.

    Article  CAS  Google Scholar 

  29. S. A. Kryzhanovskii, R. M. Salimov, A. A. Lagunin, D. A. Filimonov, T. A. Gloriozova, V. V. Poroikov, Khim.-Farm. Zhurn., 2011, 45, 25 [Pharm. Chem. J. (Engl. Transl.), 2011, 45].

    Google Scholar 

  30. Y. Gao, R. O'Caoimh, L. Healy, D. M. Kerins, J. Eustace, G. Guyatt, D. Sammon, D. W. Molloy, BMJ Open, 2013, 3, 1–8.

    Google Scholar 

  31. D. A. Filimonov, A. A. Lagunin, T. A. Gloriozova, A. V. Rudik, D. S. Druzhilovskiy, P. V. Pogodin, V. V. Poroikov, Chem. Heterocycl. Compd., 2014, 50, 444.

    Article  CAS  Google Scholar 

  32. D. Fourches, E. Muratov, A. Tropsha, J. Chem. Inform. Model., 2010, 50, 1189.

    Article  CAS  Google Scholar 

  33. D. Fourches, E. Muratov, A. Tropsha, Nat. Chem. Biol., 2015, 11, 535.

    Article  CAS  PubMed  Google Scholar 

  34. D. Fourches, E. Muratov, A. Tropsha, J. Chem. Inform. Model., 2016, 56, 1243.

    Article  CAS  Google Scholar 

  35. D. A. Filimonov, D. V. Akimov, V. V. Poroikov, Khim.-Farm. Zhurn., 2004, 38, 21 [Pharm. Chem. J. (Engl. Transl.), 2004, 38].

    CAS  Google Scholar 

  36. D. A. Filimonov, A. V. Zakharov, A. A. Lagunin, V. V. Poroikov, SAR QSAR Environ. Res., 2009, 20, 679.

    Article  CAS  PubMed  Google Scholar 

  37. A. Lagunin, A. Zakharov, D. Filimonov, V. Poroikov, Mol. Inf., 2011, 30, 241.

    Article  CAS  Google Scholar 

  38. A. V. Zakharov, A. A. Lagunin, D. A. Filimonov, V. V. Poroikov, Chem. Res. Toxicol., 2012, 25, 2378.

    Article  CAS  PubMed  PubMed Central  Google Scholar 

  39. A. A. Lagunin, M. A. Romanova, A. D. Zadorozhny, N. S. Kurilenko, B. V. Shilov, P. V. Pogodin, S. M. Ivanov, D. A. Filimonov, V. V. Poroikov, Front. Pharmacol., 2018, 9, 1136.

    Article  CAS  PubMed  PubMed Central  Google Scholar 

  40. A. A. Lagunin, T. A. Gloriozova, A. V. Dmitriev, N. E. Volgina, V. V. Poroikov, Bull. Exp. Biol. Med., 2013, 154, 521.

    Article  CAS  PubMed  Google Scholar 

  41. A. V. Zakharov, M. L. Peach, M. Sitzmann, I. V. Filippov, H. J. McCartney, L. H. Smith, A. Pugliese, M. C. Nicklaus, Future Med. Chem., 2012, 4, 1933.

    Article  CAS  PubMed  Google Scholar 

  42. A. A. Lagunin, A. Geronikaki, P. Eleftheriou, P. V. Pogodin, A. V. Zakharov, J. Chem. Inf. Model., 2019, 59, 713.

    Article  CAS  PubMed  Google Scholar 

  43. G. V. Kokurkina, M. D. Dutov, S. A. Shevelev, S. V. Popkov, A. V. Zakharov, V. V. Poroikov, Eur. J. Med. Chem., 2011, 46, 4374.

    Article  CAS  PubMed  Google Scholar 

  44. V. H. Masand, D. T. Mahajan, K. N. Paul, T. B. Hadda, M. H. Youssoufi, R. D. Jawarkar, I. G. Shibi, Chem. Biol. Drug Des., 2013, 81, 527.

    Article  CAS  PubMed  Google Scholar 

  45. E. V. Fedorova, A. V. Buryakina, A. V. Zakharov, D. A. Filimonov, A. A. Lagunin, V. V. Poroikov, PLoS ONE, 2014, 9, e100386.

    Article  PubMed  PubMed Central  Google Scholar 

  46. J. K. Savjani, S. Mulamkattil, B. Variya, S. Patel, Eur. J. Pharmacol., 2017, 801, 28.

    Article  CAS  PubMed  Google Scholar 

  47. A. V. Zakharov, E. V. Varlamova, A. A. Lagunin, A. V. Dmitriev, E. N. Muratov, D. Fourches, V. E. Kuz'min, V. V. Poroikov, A. Tropsha, M. C. Nicklaus, Mol. Pharmaceutics, 2016, 13, 545.

    Article  CAS  Google Scholar 

  48. V. Poroikov, A. Lagunin, D. Filimonov, in QSAR and Molecular Modelling in Rational Design of Bioactive Molecules, Eds E. A. Sener, I. Yalcin, CADD & D Society, Ankara (Turkey), 2005, 514.

  49. A. A. Lagunin, R. K. Goel, D. Y. Gawande, P. Pahwa, T. A. Gloriozova, A. V. Dmitriev, S. M. Ivanov, A. V. Rudik, V. I. Konova, P. V. Pogodin, D. S. Druzhilovsky, V. V. Poroikov, Nat. Prod. Rep., 2014, 31, 1585.

    Article  CAS  PubMed  Google Scholar 

  50. KEGG Pathway Database URL; https://www.genome.jp/kegg/ pathway.html.

  51. NCI Pathway Interaction Database URL; https://identifiers.org/pid.pathway.

  52. Reactome URL; https://reactome.org/.

  53. The Gene Ontology Resource URL; http://geneontology.org/.

  54. A. Geronikaki, J. Dearden, D. Filimonov, I. Galaeva, L. Garibova, T. Gloriozova, V. Krajneva, A. Lagunin, F. Macaev, G. Molodavkin, V. Poroikov, S. Pogrebnoi, F. Shepeli, T. Voronina, M. Tsitlakidou, L. Vlad, J. Med. Chem., 2004, 47, 2870.

    Article  CAS  PubMed  Google Scholar 

  55. A. Geronikaki, E. Babaev, J. Dearden, W. Dehaen, D. Filimonov, I. Galaeva, V. Krajneva, A. Lagunin, F. Macaev, G. Molodavkin, V. Poroikov, S. Pogrebnoi, V. Saloutin, A. Stepanchikova, E. Stingaci, N. Tkach, L. Vlad, T. Voronina, Bioorg. Med. Chem., 2004, 12, 6559.

    Article  CAS  PubMed  Google Scholar 

  56. A. A. Lagunin, O. A. Gomazkov, D. A. Filimonov, T. A. Gureeva, E. A. Dilakyan, E. V. Kugaevskaya, Yu. E. Elis-seeva, N. I. Solovyeva, V. V. Poroikov, J. Med. Chem., 2003, 46, 3326.

    Article  CAS  PubMed  Google Scholar 

  57. A. A. Geronikaki, A. A. Lagunin, D. I. Hadjipavlou-Litina, P. T. Elefteriou, D. A. Filimonov, V. V. Poroikov, I. Alam, A. K. Saxena, J. Med. Chem., 2008, 51, 1601.

    Article  CAS  PubMed  Google Scholar 

  58. A. Geronikaki, P. Vicini, N. Dabarakis, A. Lagunin, V. Poroikov, J. Dearden, H. Modarresi, M. Hewitt, G. Theophilidis, Eur. J. Med. Chem., 2009, 44, 473.

    Article  CAS  PubMed  Google Scholar 

  59. V. Konova, A. Lagunin, P. Pogodin, E. Kolotova, A. Shtil, V. Poroikov, SAR QSAR Environ. Res., 2015, 26, 595.

    Article  CAS  PubMed  Google Scholar 

  60. D. V. Sverchinsky, A. D. Nikotina, E. Y. Komarova, E. R. Mikhaylova, N. D. Aksenov, V. V. Lazarev, V. A. Mitkevich, R. Suezov, D. S. Druzhilovskiy, V. V. Poroikov, B. A. Margulis, I. V. Guzhova, Int. J. Mol. Sci., 2018, 19, 2519.

    Article  PubMed Central  CAS  Google Scholar 

  61. E. Popugaeva, D. Chernyuk, H. Zhang, T. Y. Postnikova, K. Pats, E. Fedorova, V. Poroikov, A. V. Zaitsev, I. Bezprozvanny, Mol. Pharmacol., 2019, 95, 337.

    Article  CAS  PubMed  PubMed Central  Google Scholar 

  62. V. I. Zvarych, M. V. Stasevych, O. V. Stan'ko, E. Z. Komarovskaya-Porokhnyavets, V. V. Poroikov, A. V. Rudik, A. A. Lagunin, M. V. Vovk, V. P. Novikov, Pharm. Chem. J., 2014, 48, 582.

    Article  CAS  Google Scholar 

  63. N. S. Nadaraia, L. S. Amiranashvili, M. Merlani, M. L. Kakhabrishvili, N. N. Barbakadze, A. Geronikaki, A. Petrou, V. Poroikov, A. Ciric, J. Glamoclija, M. Sokovic, Steroids, 2019, 144, 52.

    Article  CAS  PubMed  Google Scholar 

  64. M. Merlani, V. Barbakadze, L. Amiranashvili, L. Gogilashvili, N. Gorgaslidze, V. Poroikov, A. Geronikaki, A. Petrou, A. Ciric, J. Glamoclija, M. Sokovic, Cur. Top. Med. Chem., 2019, 19, 292.

    Article  CAS  Google Scholar 

  65. S. Zhao, R. Iyengar, Annu. Rev. Pharmacol. Toxicol., 2012, 52, 505.

    Article  CAS  PubMed  PubMed Central  Google Scholar 

  66. R. K. Goel, V. Poroikov, D. Gawande, A. Lagunin, P. Ran-dhawa, A. Mishra, Planta Medica, 2015, 81, 495.

    Article  CAS  PubMed  Google Scholar 

  67. R. K. Goel, D. Y. Gawande, A. A. Lagunin, V. Poroikov, SAR QSAR Environ. Res., 2018, 29, 69.

    Article  CAS  PubMed  Google Scholar 

  68. O. A. Gomazkov, A. A. Lagunin, V. V. Poroikov, Kardio-vaskulyarnaya terapiya i profilaktika [Cardiovascular Therapy and Prevention] 2008, 7, Iss. 5, 100 (in Russian).

    Google Scholar 

  69. S. Kumar, S. Ivanov, A. Lagunin, R. K. Goel, Comput. Biol. Med., 2019, 108, 305.

    Article  CAS  PubMed  Google Scholar 

  70. S. Kumar, S. Ivanov, A. Lagunin, R. K. Goel, Behav. Brain Res., 2019, 364, 29.

    Article  CAS  PubMed  Google Scholar 

  71. S. M. Ivanov, A. A. Lagunin, V. V. Poroikov, Drug Discov. Today, 2016, 21, 58.

    Article  CAS  PubMed  Google Scholar 

  72. P. V. Pogodin, A. A. Lagunin, S. M. Ivanov, V. I. Konova, D. A. Filimonov, V. V. Poroikov, Vestn. RGMU [Bull. RSMU], 2013, Iss. 4, 69 (in Russian).

    Google Scholar 

  73. P. V. Pogodin, A. A. Lagunin, D. A. Filimonov, V. V. Poroikov, SAR QSAR Environ. Res., 2015, 26, 783.

    Article  CAS  PubMed  Google Scholar 

  74. A. Lagunin, S. Ivanov, A. Rudik, D. Filimonov, V. Poroikov, Bioinformatics, 2013, 29, 2062.

    Article  CAS  PubMed  Google Scholar 

  75. S. M. Ivanov, A. A. Lagunin, A. V. Zakharov, D. A. Filimonov, V. V. Poroikov, Biochemistry (Moscow), Suppl. Ser. B: Biomed. Chem., 2013, 7, Iss. 1, 40.

    Article  Google Scholar 

  76. S. M. Ivanov, A. A. Lagunin, P. V. Pogodin, D. A. Filimonov, V. V. Poroikov, Chem. Res. Toxicol., 2014, 27, 1263.

    Article  CAS  PubMed  Google Scholar 

  77. S. M. Ivanov, A. A. Lagunin, P. V. Pogodin, D. A. Filimonov, V. V. Poroikov, Toxicol. Sci., 2015, 145, 321.

    Article  CAS  PubMed  Google Scholar 

  78. S. Ivanov, M. Semin, A. Lagunin, D. Filimonov, V. Poroikov, Mol. Inform., 2017, 36, 1600142.

    Article  CAS  Google Scholar 

  79. S. M. Ivanov, A. A. Lagunin, D. A. Filimonov, V. V. Poroikov, PLoS Comput. Biol., 2019, 15, e1006851.

    Article  PubMed  PubMed Central  CAS  Google Scholar 

  80. D. S. Druzhilovskiy, A. V. Rudik, D. A. Filimonov, A. A. Lagunin, T. A. Gloriozova, V. V. Poroikov, Russ. Chem. Bull., 2016, 65, 384.

    Article  CAS  Google Scholar 

  81. K. A. Murtazalieva, D. S. Druzhilovskiy, R. K. Goel, G. N. Sastry, V. V. Poroikov, SAR QSAR Environ. Res., 2017, 28, 843.

    Article  CAS  PubMed  Google Scholar 

  82. D. S. Druzhilovskiy, A. V. Rudik, D. A. Filimonov, T. A. Gloriozova, A. A. Lagunin, A. V. Dmitriev, P. V. Pogodin, V. I. Dubovskaya, S. M. Ivanov, O. A. Tarasova, V. M. Bezhentsev, Kh. A. Murtazalieva, M. I. Semin, I. S. Maiorov, A. S. Gaur, G. N. Sastry, V. V. Poroikov, Russ. Chem. Bull., 2017, 66, 1832.

    Article  CAS  Google Scholar 

  83. S. M. Ivanov, A. A. Lagunin, A. V. Rudik, D. A. Filimonov, V. V. Poroikov, J. Chem. Inform. Model., 2018, 58, 8.

    Article  CAS  Google Scholar 

  84. P. V. Pogodin, A. A. Lagunin, A. V. Rudik, D. S. Druzhilovskiy, D. A. Filimonov, V. V. Poroikov, J. Chem. Inform. Model., 2019; DOI: 10.1021/acs.jcim.9b00436.

    Google Scholar 

  85. L. Stolbov, D. Druzhilovskiy, A. Rudik, D. Filimonov, V. Poroikov, M. Nicklaus, Bioinformatics, 2019; DOI: 10.1093/bioinformatics/btz638.

    Google Scholar 

  86. A. A. Lagunin, V. I. Dubovskaja, A. V. Rudik, P. V. Pogodin, D. S. Druzhilovskiy, T. A. Gloriozova, D. A. Filimonov, G. N. Sastry, V. V. Poroikov, PLoS One, 2018, 13, e0191838.

    Article  PubMed  PubMed Central  CAS  Google Scholar 

  87. A. V. Dmitriev, D. A. Filimonov, A. V. Rudik, P. V. Pogodin, D. A. Karasev, A. A. Lagunin, V. V. Poroikov, SAR QSAR Environ. Res., 2019, 30, 655.

    Article  CAS  PubMed  Google Scholar 

  88. A. V. Rudik, V. M. Bezhentsev, A. V. Dmitriev, D. S. Druzhilovskiy, A. A. Lagunin, D. A. Filimonov, V. V. Poroikov, J. Chem. Inform. Model., 2017, 57, 638.

    Article  CAS  Google Scholar 

  89. A. Rudik, V. Bezhentsev, A. Dmitriev, A. Lagunin, D. Filimonov, V. Poroikov, J. Bioinform. Comput. Biol., 2019, 17, 1940001.

    Article  CAS  PubMed  Google Scholar 

  90. A. V. Rudik, A. V. Dmitriev, A. A. Lagunin, D. A. Filimonov, V. V. Poroikov, J. Cheminform., 2016, 8, 68.

    Article  PubMed  PubMed Central  CAS  Google Scholar 

  91. A. Lagunin, A. Rudik, D. Filimonov, D. Druzhilovsky, V. Poroikov, Bioinformatics, 2018, 34, 710.

    Article  CAS  PubMed  Google Scholar 

  92. A. V. Rudik, A. V. Dmitriev, A. A. Lagunin, D. A. Filimonov, V. V. Poroikov, J. Chem. Inform. Model., 2014, 54, 498.

    Article  CAS  Google Scholar 

  93. A. Rudik, A. Dmitriev, A. Lagunin, D. Filimonov, V. Poroikov, Bioinformatics, 2015, 31, 2046.

    Article  CAS  PubMed  Google Scholar 

  94. D. A. Karasev, A. V. Veselovsky, N. Yu. Oparina, D. A. Filimonov, B. N. Sobolev, J. Mol. Recognit., 2016, 29, 159.

    Article  CAS  PubMed  Google Scholar 

  95. Google Scholar URL; https://scholar.google.ru/citations?user= F13hIJMAAAAJ&hl=ru.

  96. B. N. Sobolev, A. E. Fomenko, D. A. Filimonov, V. V. Poroikov, Biofizika [Biophysics], 2003, 48, 595 (in Russian).

    PubMed  Google Scholar 

  97. A. E. Fomenko, D. A. Filimonov, B. N. Sobolev, V. V. Poroikov, OMLCS J. Lntegrat. Biol., 2006, 10, 56.

    Article  CAS  Google Scholar 

  98. K. Alexandrov, B. Sobolev, D. Filimonov, V. Poroikov, J. Bioinform. Comput. Biol., 2008, 6, 709.

    Article  CAS  PubMed  Google Scholar 

  99. K. E. Aleksandrov, B. N. Sobolev, D. A. Filimonov, V. V. Poroikov, Inform. Vestn. VOGiS [Herald of the All-Russia Society of Geneticists and Breeders], 2009, 13, 114 (in Russian).

    Google Scholar 

  100. M. S. Zharkova, B. N. Sobolev, N. Yu. Oparina, A. V. Veselovsky, A. I. Archakov, J. Mol. Recognit., 2013, 26, 86.

    Article  CAS  PubMed  Google Scholar 

  101. B. N. Sobolev, D. A. Filimonov, A. A. Lagunin, A. V. Zakharov, O. N. Koborova, A. Kel, V. V. Poroikov, BMC Bioinformatics, 2010, 11, 313.

    Article  PubMed  PubMed Central  CAS  Google Scholar 

  102. O. A. Tarasova, A. F. Urusova, D. A. Filimonov, M. C. Nicklaus, A. V. Zakharov, V. V. Poroikov, J. Chem. Inform. Model., 2015, 55, 1388.

    Article  CAS  Google Scholar 

  103. SAVI (Synthetically Accessible Virtual Inventory) URI; https://cactus.nci.nih.gov/download/savi_download/.

  104. P. I. Savosina, L. A. Stolbov, D. S. Druzhilovskiy, D. A. Filimonov, M. C. Nicklaus, V. V. Poroikov, Biomed. Khim., 2019, 65, 73 [Biochemistry (Moscow), Suppl. Ser. B: Biomed. Chem. (Engl. Transl.), 2019, 12].

    Article  CAS  PubMed  Google Scholar 

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Authors and Affiliations

  1. Institute of Biomedical Chemistry, 10/8 ul. Pogodinskaya, 119121, Moscow, Russian Federation

    V. V. Poroikov, D. A. Filimonov, T. A. Gloriozova, A. A. Lagunin, D. S. Druzhilovskiy, A. V. Rudik, L. A. Stolbov, A. V. Dmitriev, O. A. Tarasova, S. M. Ivanov & P. V. Pogodin

  2. Pirogov Russian National Research Medical University, 1 ul. Ostrovityanova, 117997, Moscow, Russian Federation

    A. A. Lagunin & S. M. Ivanov

Authors
  1. V. V. Poroikov
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  2. D. A. Filimonov
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  3. T. A. Gloriozova
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  4. A. A. Lagunin
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  5. D. S. Druzhilovskiy
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  6. A. V. Rudik
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  7. L. A. Stolbov
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  8. A. V. Dmitriev
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  9. O. A. Tarasova
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  10. S. M. Ivanov
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  11. P. V. Pogodin
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Corresponding author

Correspondence to V. V. Poroikov.

Additional information

This work was financially supported by the Russian Foundation for Basic Research (Project No. 17-54-30015-NIH_a).

Based on the materials of the 4th Russian Conference on Medicinal Chemistry with International participation (June 9–14, 2019, Ekaterinburg, Russia).

Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 12, pp. 2143–2154, December, 2019.

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Poroikov, V.V., Filimonov, D.A., Gloriozova, T.A. et al. Computer-aided prediction of biological activity spectra for organic compounds: the possibilities and limitations. Russ Chem Bull 68, 2143–2154 (2019). https://doi.org/10.1007/s11172-019-2683-0

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  • DOI: https://doi.org/10.1007/s11172-019-2683-0

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