• Je něco špatně v tomto záznamu ?

Structural and Physico-Chemical Interpretation (SPCI) of QSAR Models and Its Comparison with Matched Molecular Pair Analysis

P. Polishchuk, O. Tinkov, T. Khristova, L. Ognichenko, A. Kosinskaya, A. Varnek, V. Kuz'min,

. 2016 ; 56 (8) : 1455-69. [pub] 20160729

Jazyk angličtina Země Spojené státy americké

Typ dokumentu srovnávací studie, časopisecké články

Perzistentní odkaz   https://www.medvik.cz/link/bmc17031582

This paper describes the Structural and Physico-Chemical Interpretation (SPCI) approach, which is an extension of a recently reported method for interpretation of quantitative structure-activity relationship (QSAR) models. This approach can efficiently be used to reveal structural motifs and the major physicochemical factors affecting the investigated properties. Its efficacy was demonstrated both on the classical Free-Wilson data set and on several data sets with different end points (permeability of the blood-brain barrier, fibrinogen receptor antagonists, acute oral toxicity). Structure-activity patterns extracted from QSAR models with SPCI were in good correspondence with experimentally observed relationships and molecular docking, regardless of the machine learning method used. Comparison of SPCI with the matched molecular pair (MMP) method clearly shows an advantage of our approach over MMP, especially for small or structurally diverse data sets. The developed approach has been implemented in the SPCI software tool with a graphical user interface, which is publicly available at http://qsar4u.com/pages/sirms_qsar.php .

Citace poskytuje Crossref.org

000      
00000naa a2200000 a 4500
001      
bmc17031582
003      
CZ-PrNML
005      
20171030132704.0
007      
ta
008      
171025s2016 xxu f 000 0|eng||
009      
AR
024    7_
$a 10.1021/acs.jcim.6b00371 $2 doi
035    __
$a (PubMed)27419846
040    __
$a ABA008 $b cze $d ABA008 $e AACR2
041    0_
$a eng
044    __
$a xxu
100    1_
$a Polishchuk, Pavel $u Institute of Molecular and Translational Medicine, Faculty of Medicine and Dentistry, Palacký University and University Hospital in Olomouc , Hněvotínská 1333/5, 779 00 Olomouc, Czech Republic. A. V. Bogatsky Physico-Chemical Institute of National Academy of Sciences of Ukraine , Lustdorfskaya doroga 86, 65080 Odessa, Ukraine.
245    10
$a Structural and Physico-Chemical Interpretation (SPCI) of QSAR Models and Its Comparison with Matched Molecular Pair Analysis / $c P. Polishchuk, O. Tinkov, T. Khristova, L. Ognichenko, A. Kosinskaya, A. Varnek, V. Kuz'min,
520    9_
$a This paper describes the Structural and Physico-Chemical Interpretation (SPCI) approach, which is an extension of a recently reported method for interpretation of quantitative structure-activity relationship (QSAR) models. This approach can efficiently be used to reveal structural motifs and the major physicochemical factors affecting the investigated properties. Its efficacy was demonstrated both on the classical Free-Wilson data set and on several data sets with different end points (permeability of the blood-brain barrier, fibrinogen receptor antagonists, acute oral toxicity). Structure-activity patterns extracted from QSAR models with SPCI were in good correspondence with experimentally observed relationships and molecular docking, regardless of the machine learning method used. Comparison of SPCI with the matched molecular pair (MMP) method clearly shows an advantage of our approach over MMP, especially for small or structurally diverse data sets. The developed approach has been implemented in the SPCI software tool with a graphical user interface, which is publicly available at http://qsar4u.com/pages/sirms_qsar.php .
650    _2
$a aplikace orální $7 D000284
650    _2
$a zvířata $7 D000818
650    _2
$a hematoencefalická bariéra $x metabolismus $7 D001812
650    12
$a chemické jevy $7 D055598
650    _2
$a výpočetní biologie $x metody $7 D019295
650    _2
$a data mining $7 D057225
650    _2
$a racionální návrh léčiv $7 D015195
650    _2
$a oligopeptidy $x chemie $7 D009842
650    _2
$a peptidomimetika $x chemie $x metabolismus $x farmakologie $x toxicita $7 D057786
650    _2
$a permeabilita $7 D010539
650    12
$a kvantitativní vztahy mezi strukturou a aktivitou $7 D021281
650    _2
$a krysa rodu Rattus $7 D051381
650    _2
$a receptory fibrinogenu $x antagonisté a inhibitory $7 D039341
650    _2
$a software $7 D012984
650    _2
$a testy toxicity $7 D018675
650    _2
$a uživatelské rozhraní počítače $7 D014584
655    _2
$a srovnávací studie $7 D003160
655    _2
$a časopisecké články $7 D016428
700    1_
$a Tinkov, Oleg $u T. G. Shevchenko Transdniestria State University , ul. 25 Oktyabrya 107, 3300 Tiraspol, Transdniestria, Republic of Moldova.
700    1_
$a Khristova, Tatiana $u A. V. Bogatsky Physico-Chemical Institute of National Academy of Sciences of Ukraine , Lustdorfskaya doroga 86, 65080 Odessa, Ukraine. Laboratoire de Chémoinformatique, UMR 7140 CNRS, Université de Strasbourg , 1 rue Blaise Pascal, 67000 Strasbourg, France.
700    1_
$a Ognichenko, Ludmila $u A. V. Bogatsky Physico-Chemical Institute of National Academy of Sciences of Ukraine , Lustdorfskaya doroga 86, 65080 Odessa, Ukraine.
700    1_
$a Kosinskaya, Anna $u A. V. Bogatsky Physico-Chemical Institute of National Academy of Sciences of Ukraine , Lustdorfskaya doroga 86, 65080 Odessa, Ukraine.
700    1_
$a Varnek, Alexandre $u Laboratoire de Chémoinformatique, UMR 7140 CNRS, Université de Strasbourg , 1 rue Blaise Pascal, 67000 Strasbourg, France. Laboratory of Chemoinformatics and Molecular Modeling, Butlerov Institut of Chemistry, Kazan Federal University , Kremlevskaya 18, Kazan, Russia.
700    1_
$a Kuz'min, Victor $u A. V. Bogatsky Physico-Chemical Institute of National Academy of Sciences of Ukraine , Lustdorfskaya doroga 86, 65080 Odessa, Ukraine.
773    0_
$w MED00008945 $t Journal of chemical information and modeling $x 1549-960X $g Roč. 56, č. 8 (2016), s. 1455-69
856    41
$u https://pubmed.ncbi.nlm.nih.gov/27419846 $y Pubmed
910    __
$a ABA008 $b sig $c sign $y a $z 0
990    __
$a 20171025 $b ABA008
991    __
$a 20171030132753 $b ABA008
999    __
$a ok $b bmc $g 1255175 $s 992609
BAS    __
$a 3
BAS    __
$a PreBMC
BMC    __
$a 2016 $b 56 $c 8 $d 1455-69 $e 20160729 $i 1549-960X $m Journal of chemical information and modeling $n J Chem Inf Model $x MED00008945
LZP    __
$a Pubmed-20171025

Najít záznam

Citační ukazatele

Možnosti archivace