ELIZA

return kwic search for novel out of >500 occurrences
330250 occurrences (No.59 in the rank) during 5 years in the PubMed. [no cache] 500 found

154) The obtained in silico model was used to predict the activity of novel compounds prior to their synthesis and biological testing, within a Virtual Screening framework.

--- ABSTRACT ---

PMID:24680700 DOI:10.1016/j.ymeth.2014.03.021

2015 Methods (San Diego, Calif.)

* Exploiting ChEMBL database to identify indole analogs as HCV replication inhibitors.

- Molecular docking, 3D-QSAR CoMSIA and similarity search were combined in a multi-step framework with the ultimate goal to identify potent indole analogs, in the ChEMBL database, as inhibitors of HCV replication. The crystal structure of HCV RNA-dependent RNA polymerase (NS5B GT1b) was utilized and 41 known inhibitors were docked into the enzyme "Palm II" active site. In a second step, the docking pose of each compound was used in a receptor-based alignment for the generation of the CoMSIA fields. A validated 3D-QSAR CoMSIA model was subsequently built to accurately estimate the activity values. The proposed framework gives insight into the structural characteristics that affect the binding and the inhibitory activity of these analogs on HCV polymerase. The obtained in silico model was used to predict the activity of novel compounds prior to their synthesis and biological testing, within a Virtual Screening framework. The ChEMBL database was mined to afford compounds containing the indole scaffold that are predicted to possess high activity and thus can be prioritized for biological screening.

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[frequency of next (right) word to novel]

(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 ---