Zobrazeno 1 - 10
of 14
pro vyhledávání: '"Julian M. Ivanov"'
Autor:
Gilles Klopman, Naomi Kruhlak, Julian M. Ivanov, Edwin J. Matthews, Joseph F. Contrera, R. Daniel Benz
Publikováno v:
Regulatory Toxicology and Pharmacology. 47:136-155
This report describes the construction, optimization and validation of a battery of quantitative structure-activity relationship (QSAR) models to predict reproductive and developmental (reprotox) hazards of untested chemicals. These models run with M
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::043239b2da1c6fc6b4378ec5f7b6778c
https://doi.org/10.1016/j.yrtph.2006.10.001
https://doi.org/10.1016/j.yrtph.2006.10.001
Publikováno v:
SAR and QSAR in Environmental Research. 14:165-180
Computational screening is suggested as a way to set priorities for further testing of high production volume (HPV) chemicals for mutagenicity and other toxic endpoints. Results are presented for batch screening of 2484 HPV chemicals to predict their
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ad44c0f84d0151eb931a1c5ab2d87dfa
https://doi.org/10.1080/1062936031000073171
https://doi.org/10.1080/1062936031000073171
Publikováno v:
European Journal of Medicinal Chemistry. 34:687-699
The recently derived algorithm for identifying the COmmon REactivity PAttern (COREPA) of structurally diverse chemicals having similar biological behaviour was employed to recognize the structural requirements for high ACE inhibition. COREPA is based
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::07a80acb182de50e3d25e823e54bbe41
https://doi.org/10.1016/s0223-5234(99)00224-x
https://doi.org/10.1016/s0223-5234(99)00224-x
Autor:
Julian M. Ivanov, Gerrit Schüürmann
Publikováno v:
Journal of Chemical Information and Computer Sciences. 39:728-737
Simple and efficient algorithms are presented for detecting the full set of molecular symmetry operations (rotation and reflection), for identifying the respective symmetry elements, and for assigning the molecular point groups. All molecular symmetr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b39154a81682ec1b8f138298426cba5e
https://doi.org/10.1021/ci990322q
https://doi.org/10.1021/ci990322q
Publikováno v:
Quantitative Structure-Activity Relationships. 17:437-449
For a set of 10 androgen steroids and estradiol (E2), the kinetic feasibility of conformation flexibility of the cyclic moieties was studied under the constraint of maintaining the ByC trans and CyD trans ring fusion of the natural and biologically a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e4c7f9e30df3c878de22b4e81e83c528
https://doi.org/10.1002/(sici)1521-3838(199810)17:05<437::aid-qsar437>3.3.co
https://doi.org/10.1002/(sici)1521-3838(199810)17:05<437::aid-qsar437>3.3.co
Publikováno v:
Quantitative Structure-Activity Relationships. 17:437-449
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c96708191f83a054ada2b9666a945436
https://doi.org/10.1002/(sici)1521-3838(199810)17:05<437::aid-qsar437>3.0.co
https://doi.org/10.1002/(sici)1521-3838(199810)17:05<437::aid-qsar437>3.0.co
Autor:
Ovanes G. Mekenyan, Walter Karcher, Julian M. Ivanov, Stoyan Karabunarliev, Gerald T. Ankley, Steven P. Bradbury
Publikováno v:
Environmental Science & Technology. 31:3702-3711
To advance techniques for screening large data sets of diverse structures for toxicologically active compounds, an algorithm was developed that is not dependent upon a predetermined and specified t...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5437595c8fb0467080bc06e500c42502
https://doi.org/10.1021/es970451s
https://doi.org/10.1021/es970451s
Publikováno v:
Computers & Chemistry. 18:173-187
A description of the new version of the OASIS system for computer assisted quantitative structure-property analysis is presented. The newly developed system is much more flexible and versatile than the version recently introduced. The most significan
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::959e33ba8c80d9b03330a2c7ef2722b4
https://doi.org/10.1016/0097-8485(94)85009-7
https://doi.org/10.1016/0097-8485(94)85009-7
Publikováno v:
Computers & Chemistry. 18:189-193
An algorithm for coding of chemical structures is proposed based on a chemistry oriented line notation language. The latter is based on simple rules providing an almost convention free specification of molecular connectivity. A very useful feature of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9b93f29d22544aaf5ef93f39879b6473
https://doi.org/10.1016/0097-8485(94)85010-0
https://doi.org/10.1016/0097-8485(94)85010-0
Publikováno v:
Journal of Chemical Information and Computer Sciences. 34:234-243
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c644ec0f9f39d890d23b002b74d74a4b
https://doi.org/10.1021/ci00018a001
https://doi.org/10.1021/ci00018a001