Matches in SemOpenAlex for { <https://semopenalex.org/work/W4328048996> ?p ?o ?g. }
Showing items 1 to 95 of
95
with 100 items per page.
- W4328048996 endingPage "1998" @default.
- W4328048996 startingPage "1982" @default.
- W4328048996 abstract "Modern drug discovery typically faces large virtual screens from huge compound databases where multiple docking tools are involved for meeting various real scenes or improving the precision of virtual screens. Among these tools, AutoDock Vina and its numerous derivatives are the most popular and have become the standard pipeline for molecular docking in modern drug discovery. Our recent Vina-GPU method realized 14-fold acceleration against AutoDock Vina on a piece of NVIDIA RTX 3090 GPU in one virtual screening case. Further speedup of AutoDock Vina and its derivatives with graphics processing units (GPUs) is beneficial to systematically push their popularization in large-scale virtual screens due to their high benefit–cost ratio and easy operation for users. Thus, we proposed the Vina-GPU 2.0 method to further accelerate AutoDock Vina and the most common derivatives with new docking algorithms (QuickVina 2 and QuickVina-W) with GPUs. Caused by the discrepancy in their docking algorithms, our Vina-GPU 2.0 adopts different GPU acceleration strategies. In virtual screening for two hot protein kinase targets, RIPK1 and RIPK3, from the DrugBank database, our Vina-GPU 2.0 reaches an average of 65.6-fold, 1.4-fold, and 3.6-fold docking acceleration against the original AutoDock Vina, QuickVina 2, and QuickVina-W while ensuring their comparable docking accuracy. In addition, we develop a friendly and installation-free graphical user interface tool for their convenient usage. The codes and tools of Vina-GPU 2.0 are freely available at https://github.com/DeltaGroupNJUPT/Vina-GPU-2.0, coupled with explicit instructions and examples." @default.
- W4328048996 created "2023-03-22" @default.
- W4328048996 creator A5004442714 @default.
- W4328048996 creator A5022652033 @default.
- W4328048996 creator A5045790986 @default.
- W4328048996 creator A5056953478 @default.
- W4328048996 creator A5073418500 @default.
- W4328048996 creator A5078395317 @default.
- W4328048996 creator A5086764407 @default.
- W4328048996 creator A5087976552 @default.
- W4328048996 date "2023-03-20" @default.
- W4328048996 modified "2023-10-15" @default.
- W4328048996 title "Vina-GPU 2.0: Further Accelerating AutoDock Vina and Its Derivatives with Graphics Processing Units" @default.
- W4328048996 cites W1983194490 @default.
- W4328048996 cites W2004595546 @default.
- W4328048996 cites W2013085020 @default.
- W4328048996 cites W2017254234 @default.
- W4328048996 cites W2028629022 @default.
- W4328048996 cites W2038096193 @default.
- W4328048996 cites W2055835086 @default.
- W4328048996 cites W2056760934 @default.
- W4328048996 cites W2108389384 @default.
- W4328048996 cites W2130479394 @default.
- W4328048996 cites W2134967712 @default.
- W4328048996 cites W2231215589 @default.
- W4328048996 cites W2285239529 @default.
- W4328048996 cites W2388080941 @default.
- W4328048996 cites W2408522200 @default.
- W4328048996 cites W2767891136 @default.
- W4328048996 cites W2768092025 @default.
- W4328048996 cites W2912171584 @default.
- W4328048996 cites W3010016408 @default.
- W4328048996 cites W3043787135 @default.
- W4328048996 cites W3120361527 @default.
- W4328048996 cites W3137163212 @default.
- W4328048996 cites W3168436232 @default.
- W4328048996 cites W4280550952 @default.
- W4328048996 cites W4285798101 @default.
- W4328048996 cites W4304695386 @default.
- W4328048996 doi "https://doi.org/10.1021/acs.jcim.2c01504" @default.
- W4328048996 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36941232" @default.
- W4328048996 hasPublicationYear "2023" @default.
- W4328048996 type Work @default.
- W4328048996 citedByCount "5" @default.
- W4328048996 countsByYear W43280489962023 @default.
- W4328048996 crossrefType "journal-article" @default.
- W4328048996 hasAuthorship W4328048996A5004442714 @default.
- W4328048996 hasAuthorship W4328048996A5022652033 @default.
- W4328048996 hasAuthorship W4328048996A5045790986 @default.
- W4328048996 hasAuthorship W4328048996A5056953478 @default.
- W4328048996 hasAuthorship W4328048996A5073418500 @default.
- W4328048996 hasAuthorship W4328048996A5078395317 @default.
- W4328048996 hasAuthorship W4328048996A5086764407 @default.
- W4328048996 hasAuthorship W4328048996A5087976552 @default.
- W4328048996 hasConcept C103697762 @default.
- W4328048996 hasConcept C121684516 @default.
- W4328048996 hasConcept C173608175 @default.
- W4328048996 hasConcept C185592680 @default.
- W4328048996 hasConcept C21442007 @default.
- W4328048996 hasConcept C41008148 @default.
- W4328048996 hasConcept C50630238 @default.
- W4328048996 hasConcept C55493867 @default.
- W4328048996 hasConcept C74187038 @default.
- W4328048996 hasConceptScore W4328048996C103697762 @default.
- W4328048996 hasConceptScore W4328048996C121684516 @default.
- W4328048996 hasConceptScore W4328048996C173608175 @default.
- W4328048996 hasConceptScore W4328048996C185592680 @default.
- W4328048996 hasConceptScore W4328048996C21442007 @default.
- W4328048996 hasConceptScore W4328048996C41008148 @default.
- W4328048996 hasConceptScore W4328048996C50630238 @default.
- W4328048996 hasConceptScore W4328048996C55493867 @default.
- W4328048996 hasConceptScore W4328048996C74187038 @default.
- W4328048996 hasFunder F4320321001 @default.
- W4328048996 hasFunder F4320325437 @default.
- W4328048996 hasIssue "7" @default.
- W4328048996 hasLocation W43280489961 @default.
- W4328048996 hasLocation W43280489962 @default.
- W4328048996 hasOpenAccess W4328048996 @default.
- W4328048996 hasPrimaryLocation W43280489961 @default.
- W4328048996 hasRelatedWork W1980160788 @default.
- W4328048996 hasRelatedWork W2066703180 @default.
- W4328048996 hasRelatedWork W2117647761 @default.
- W4328048996 hasRelatedWork W2381296300 @default.
- W4328048996 hasRelatedWork W4231288671 @default.
- W4328048996 hasRelatedWork W4234077872 @default.
- W4328048996 hasRelatedWork W4251518457 @default.
- W4328048996 hasRelatedWork W641925902 @default.
- W4328048996 hasRelatedWork W82290398 @default.
- W4328048996 hasRelatedWork W856338413 @default.
- W4328048996 hasVolume "63" @default.
- W4328048996 isParatext "false" @default.
- W4328048996 isRetracted "false" @default.
- W4328048996 workType "article" @default.