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330250 occurrences (No.59 in the rank) during 5 years in the PubMed. [no cache] 500 found

179) The obtained QSAR models facilitated virtual screens of several commercial compound collections for novel inhibitors.

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PMID:24517371 DOI:10.3109/14756366.2013.866659

2015 Journal of enzyme inhibition and medicinal chemistry

* Novel phenolic inhibitors of the sarco/endoplasmic reticulum calcium ATPase: identification and characterization by quantitative structure-activity relationship modeling and virtual screening.

- Inhibitors of the sarco/endoplasmic reticulum calcium ATPase (SERCA) are valuable research tools and hold promise as a new generation of anti-prostate cancer agents. Based on previously determined potencies of phenolic SERCA inhibitors, we created quantitative structure-activity relationship (QSAR) models using three independent development strategies. The obtained QSAR models facilitated virtual screens of several commercial compound collections for novel inhibitors. Sixteen compounds were subsequently evaluated in SERCA activity inhibition assays and 11 showed detectable potencies in the micro- to millimolar range. The experimental results were then incorporated into a comprehensive master QSAR model, whose physical interpretation by partial least squares analysis revealed that properly positioned substituents at the central phenyl ring capable of forming hydrogen bonds and of undergoing hydrophobic interactions were prerequisites for effective SERCA inhibition. The established SAR was in good agreement with findings from previous structural studies, even though it was obtained independently using standard QSAR methodologies.

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(1)22 therapeutic	(17)3 mutation	(33)2 approaches	(49)2 information
(2)11 and	(18)3 paradigm	(34)2 autosomal	(50)2 inhibitors
(3)8 mechanism	(19)3 role	(35)2 candidate	(51)2 learning
(4)8 method	(20)3 strain	(36)2 cardiac	(52)2 modulators
(5)7 approach	(21)3 target	(37)2 clinical	(53)2 object
(6)7 mutations	(22)3 targeted	(38)2 compounds	(54)2 oral
(7)6 therapies	(23)3 targets	(39)2 data	(55)2 polymer
(8)5 technique	(24)3 treatment	(40)2 described	(56)2 potent
(9)4 strategies	(25)3 type	(41)2 dual	(57)2 prognostic
(10)4 strategy	(26)3 words	(42)2 electroporation	(58)2 putative
(11)4 surgical	(27)2 null	(43)2 finding	(59)2 recombinants
(12)3 antibacterial	(28)2 anti-tumor	(44)2 findings	(60)2 results
(13)3 drug	(29)2 antibiotic	(45)2 form	(61)2 therapeutical
(14)3 homozygous	(30)2 anticancer	(46)2 genetic	(62)2 titanium
(15)3 insights	(31)2 application	(47)2 imaging	(63)2 treatments
(16)3 mechanisms	(32)2 applications	(48)2 in

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--- WordNet output for novel --- =>1.よく知られていない, 新しい, 珍奇な, 異常な, 新奇な, 目新しい, 2.(長編)小説 Overview of noun novel The noun novel has 2 senses (first 1 from tagged texts) 1. (17) novel -- (an extended fictional work in prose; usually in the form of a story) 2. novel -- (a printed and bound book that is an extended work of fiction; "his bookcases were filled with nothing but novels"; "he burned all the novels") Overview of adj novel The adj novel has 2 senses (first 1 from tagged texts) 1. (6) fresh, new, novel -- (original and of a kind not seen before; "the computer produced a completely novel proof of a well-known theorem") 2. novel, refreshing -- (pleasantly new or different; "common sense of a most refreshing sort") --- WordNet end ---