Colchicine-BODIPY Probes: Evidence for the Involvement of Intracellular Membranes in the Targeting of Colchicine to Tubulin
M Jurasek; E Draberova; J Rehulka; Sona Gurska; Aleksandra Ivanova; P Polishchuk; Katerina Jecmenova; Jan Fahnrich; Anna Maresova; Jan Tauchen; Atilio Reyes Romero; Alexander Domling; Marian Hajduch; Pavel B. Drasar; P Draber; P Dzubak
CACHE Challenge #1: Targeting the WDR Domain of LRRK2, A Parkinson's Disease Associated Protein
F. Li; S. Ackloo; C.H. Arrowsmith; F. Ban; C.J. Barden; H. Beck; J. Beranek; F. Berenger; A. Bolotokova; G. Bret; M. Breznik; E. Carosati; I. Chau; Y. Chen; A. Cherkasov; D.D. Corte; K. Denzinger; A. Dong; S. Draga; I. Dunn; K. Edfeldt; A. Edwards; M. Eguida; P. Eisenhuth; L. Friedrich; A. Fuerll; S.S. Gardiner; F. Gentile; P. Ghiabi; E. Gibson; M. Glavatskikh; C. Gorgulla; J. Guenther; A. Gunnarsson; F. Gusev; E. Gutkin; L. Halabelian; R.J. Harding; A. Hillisch; L. Hoffer; A. Hogner; S. Houliston; J.J. Irwin; O. Isayev; A. Ivanova; C. Jacquemard; A.J. Jarrett; J.H. Jensen; D. Kireev; J. Kleber; S.B. Koby; D. Koes; A. Kumar; M.G. Kurnikova; A. Kutlushina; U. Lessel; F. Liessmann; S. Liu; W. Lu; J. Meiler; A. Mettu; G. Minibaeva; R. Moretti; C.J. Morris; C. Narangoda; T. Noonan; L. Obendorf; S. Pach; A. Pandit; S. Perveen; G. Poda; P. Polishchuk; K. Puls; V. Putter; D. Rognan; D. Roskams-Edris; C. Schindler; F. Sindt; V. Spiwok; C. Steinmann; R.L. Stevens; V. Talagayev; D. Tingey; O. Vu; W.P. Walters; X. Wang; Z. Wang; G. Wolber; C.A. Wolf; L. Wortmann; H. Zeng; C.A. Zepeda; K.Y.J. Zhang; J. Zhang; S. Zheng; M. Schapira
Journal of Chemical Information and Modelingvol. 64, no. 22, pp. 8521-85362024
Collaborative CACHE Challenge publication on prospective molecular design for the WDR domain of LRRK2.
Click estradiol dimers with novel aromatic bridging units: synthesis and anticancer evaluation
J. Rehulka; M. Jurasek; P. Draber; A. Ivanova; S. Gurska; K. Jecmenova; O. Mokshyna; M. Hajduch; P. Polishchuk; P.B. Drasar; P. Dzubak
Journal of Enzyme Inhibition and Medicinal Chemistryvol. 39, no. 12024
StreaMD: the toolkit for high-throughput molecular dynamics simulations
Aleksandra Ivanova; Olena Mokshyna; Pavel Polishchuk
Journal of Cheminformaticsvol. 16, no. 12024
Software publication describing StreaMD, a toolkit for high-throughput molecular dynamics simulations.
Triazole-based estradiol dimers prepared via CuAAC from 17a-ethinyl estradiol with five-atom linkers causing G2/M arrest and tubulin inhibition
M. Jurasek; J. Rehulka; L. Hruba; A. Ivanova; S. Gurska; O. Mokshyna; P. Trousil; L. Huml; P. Polishchuk; M. Hajduch; P.B. Drasar; P. Dzubak
Bioorganic Chemistryvol. 1312023
Anticancer 5-arylidene-2-(4-hydroxyphenyl)aminothiazol-4(5H)-ones as tubulin inhibitors
J. Rehulka; I. Subtelna; A. Kryshchyshyn-Dylevych; A. Cherniienko; A. Ivanova; M. Matveieva; P. Polishchuk; S. Gurska; M. Hajduch; O. Zagrijtschuk; P. Dzubak; R. Lesyk
Archiv der Pharmazie2022
Multiple Conformer Descriptors for QSAR Modeling
A. Nikonenko; D. Zankov; I. Baskin; T. Madzhidov; P. Polishchuk
Molecular Informatics2021
Publication related to multiple conformer descriptors for QSAR modeling.
QSAR modeling based on conformation ensembles using a Multi-Instance Learning approach
Dmitry V. Zankov; Mariia Matveieva; Aleksandra Nikonenko; Ramil I. Nugmanov; Igor I. Baskin; Alexandre Varnek; Pavel Polishchuk; Timur I. Madzhidov
Journal of Chemical Information and Modelingvol. 61, no. 10, pp. 4913--49232021
Publication on QSAR modeling based on conformation ensembles using a multi-instance learning approach.