Matches in SemOpenAlex for { <https://semopenalex.org/work/W2899123765> ?p ?o ?g. }
- W2899123765 abstract "Protein kinases have been regarded as important therapeutic targets for many diseases. Currently, a total of 41 kinase inhibitors have been approved by the Food and Drug Administration, along with a large number of kinase inhibitors being evaluated in clinical and preclinical trials. Among all, allosteric inhibitors, such as type II kinase inhibitors, have attracted extensive attention owing to their potential high selectivity. Nowadays, molecular docking has become a powerful tool to search for novel kinase inhibitors. However, as for type II kinase inhibitors, their allosteric characteristics may exert a deep influence on docking accuracy. In this study, a comprehensive assessment was conducted to evaluate the effectiveness of nine docking algorithms towards type II kinase inhibitors. The calculation results showed that most tested docking programs, especially Glide with XP scoring, LeDock and Surflex-Dock, succeeded in the accurate identification of near-native binding poses, with the success rates ranging from 0.80 to 0.90, and the scoring functions in GOLD and LeDock outperformed the others in the prediction of relative binding affinities. In terms of the P-values, areas under the curve and enrichment factors, Glide with XP scoring, Surflex-Dock, GOLD with Astex Statistical Potential scoring and LeDock had better screening power to discriminate between active compounds and decoys. However, the screening power is sensitive to different initial conformations of the same target. It is expected that our study can provide some guidance for docking-based virtual screening to discover novel type II kinase inhibitors, as well as other allosteric inhibitors." @default.
- W2899123765 created "2018-11-09" @default.
- W2899123765 creator A5011606360 @default.
- W2899123765 creator A5028525523 @default.
- W2899123765 creator A5035137959 @default.
- W2899123765 creator A5035223959 @default.
- W2899123765 creator A5035944985 @default.
- W2899123765 creator A5037785133 @default.
- W2899123765 creator A5056053058 @default.
- W2899123765 creator A5061654403 @default.
- W2899123765 creator A5066323913 @default.
- W2899123765 creator A5076458955 @default.
- W2899123765 date "2018-10-31" @default.
- W2899123765 modified "2023-10-09" @default.
- W2899123765 title "Comprehensive assessment of nine docking programs on type II kinase inhibitors: prediction accuracy of sampling power, scoring power and screening power" @default.
- W2899123765 cites W1653739410 @default.
- W2899123765 cites W1886963552 @default.
- W2899123765 cites W1968319881 @default.
- W2899123765 cites W1968427979 @default.
- W2899123765 cites W1975436091 @default.
- W2899123765 cites W1976248779 @default.
- W2899123765 cites W1985588649 @default.
- W2899123765 cites W1990724722 @default.
- W2899123765 cites W1997835441 @default.
- W2899123765 cites W2010392945 @default.
- W2899123765 cites W2013085020 @default.
- W2899123765 cites W2013090273 @default.
- W2899123765 cites W2027423337 @default.
- W2899123765 cites W2030205108 @default.
- W2899123765 cites W2031168104 @default.
- W2899123765 cites W2042553090 @default.
- W2899123765 cites W2042572511 @default.
- W2899123765 cites W2044444984 @default.
- W2899123765 cites W2050456292 @default.
- W2899123765 cites W2050972073 @default.
- W2899123765 cites W2061577320 @default.
- W2899123765 cites W2067405360 @default.
- W2899123765 cites W2068017935 @default.
- W2899123765 cites W2074473216 @default.
- W2899123765 cites W2086286404 @default.
- W2899123765 cites W2087277155 @default.
- W2899123765 cites W2093239283 @default.
- W2899123765 cites W2093426296 @default.
- W2899123765 cites W2105668062 @default.
- W2899123765 cites W2107506448 @default.
- W2899123765 cites W2115318272 @default.
- W2899123765 cites W2120898782 @default.
- W2899123765 cites W2121695889 @default.
- W2899123765 cites W2127760066 @default.
- W2899123765 cites W2130479394 @default.
- W2899123765 cites W2132629607 @default.
- W2899123765 cites W2133347001 @default.
- W2899123765 cites W2138778824 @default.
- W2899123765 cites W2141603742 @default.
- W2899123765 cites W2142868265 @default.
- W2899123765 cites W2145442626 @default.
- W2899123765 cites W2156373035 @default.
- W2899123765 cites W2164242115 @default.
- W2899123765 cites W2166765429 @default.
- W2899123765 cites W2169678694 @default.
- W2899123765 cites W2189824412 @default.
- W2899123765 cites W2219506109 @default.
- W2899123765 cites W2225513621 @default.
- W2899123765 cites W2257779930 @default.
- W2899123765 cites W2274656763 @default.
- W2899123765 cites W2330799739 @default.
- W2899123765 cites W2334483166 @default.
- W2899123765 cites W2381339736 @default.
- W2899123765 cites W2398437686 @default.
- W2899123765 cites W2418209200 @default.
- W2899123765 cites W2584580415 @default.
- W2899123765 cites W2587598315 @default.
- W2899123765 cites W2593373447 @default.
- W2899123765 cites W2601742683 @default.
- W2899123765 cites W2702177082 @default.
- W2899123765 cites W2766746980 @default.
- W2899123765 cites W2771765768 @default.
- W2899123765 cites W2771840797 @default.
- W2899123765 cites W2783723302 @default.
- W2899123765 cites W2793989982 @default.
- W2899123765 cites W2794211762 @default.
- W2899123765 cites W2794930605 @default.
- W2899123765 doi "https://doi.org/10.1093/bib/bby103" @default.
- W2899123765 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30379986" @default.
- W2899123765 hasPublicationYear "2018" @default.
- W2899123765 type Work @default.
- W2899123765 sameAs 2899123765 @default.
- W2899123765 citedByCount "12" @default.
- W2899123765 countsByYear W28991237652019 @default.
- W2899123765 countsByYear W28991237652020 @default.
- W2899123765 countsByYear W28991237652021 @default.
- W2899123765 countsByYear W28991237652022 @default.
- W2899123765 countsByYear W28991237652023 @default.
- W2899123765 crossrefType "journal-article" @default.
- W2899123765 hasAuthorship W2899123765A5011606360 @default.
- W2899123765 hasAuthorship W2899123765A5028525523 @default.
- W2899123765 hasAuthorship W2899123765A5035137959 @default.
- W2899123765 hasAuthorship W2899123765A5035223959 @default.
- W2899123765 hasAuthorship W2899123765A5035944985 @default.
- W2899123765 hasAuthorship W2899123765A5037785133 @default.