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Material Type: Artigo
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User-centric design of a 3D search interface for protein-ligand complexesDiedrich, Konrad ; Ehrt, Christiane ; Graef, Joel ; Poppinga, Martin ; Ritter, Norbert ; Rarey, MatthiasJournal of computer-aided molecular design, 2024-12, Vol.38 (1), p.23, Article 23 [Periódico revisado por pares]Cham: Springer International PublishingTexto completo disponível |
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Material Type: Artigo
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Correlation of protein binding pocket properties with hits’ chemistries used in generation of ultra-large virtual librariesSong, Robert X. ; Nicklaus, Marc C. ; Tarasova, Nadya I.Journal of computer-aided molecular design, 2024-12, Vol.38 (1), p.22-22, Article 22 [Periódico revisado por pares]Cham: Springer International PublishingTexto completo disponível |
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Material Type: Artigo
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Deciphering the molecular choreography of Janus kinase 2 inhibition via Gaussian accelerated molecular dynamics simulations: a dynamic odysseySk, Md Fulbabu ; Samanta, Sunanda ; Poddar, Sayan ; Kar, ParimalJournal of computer-aided molecular design, 2024-12, Vol.38 (1), p.8-8, Article 8 [Periódico revisado por pares]Cham: Springer International PublishingTexto completo disponível |
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Material Type: Artigo
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A cloud-edge computing architecture for monitoring protective equipmentReaño, Carlos ; Riera, Jose V. ; Romero, Verónica ; Morillo, Pedro ; Casas-Yrurzum, SergioJournal of Cloud Computing, 2024-12, Vol.13 (1), p.82-17, Article 82 [Periódico revisado por pares]Berlin/Heidelberg: Springer Berlin HeidelbergTexto completo disponível |
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Material Type: Artigo
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Identification of a druggable site on GRP78 at the GRP78-SARS-CoV-2 interface and virtual screening of compounds to disrupt that interfaceLazou, Maria ; Hutton, Jonathan R. ; Chakravarty, Arijit ; Joseph-McCarthy, DianeJournal of computer-aided molecular design, 2024-12, Vol.38 (1), p.6-6, Article 6 [Periódico revisado por pares]Cham: Springer International PublishingTexto completo disponível |
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Material Type: Artigo
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Unveiling the Anti-convulsant Potential of Novel Series of 1,2,4-Triazine- 6H-Indolo[2,3-b]quinoline Derivatives: In Silico Molecular Docking, ADMET, DFT, and Molecular Dynamics ExplorationSingh, Hariram ; Pathak, DevenderCurrent computer-aided drug design, 2024-12, Vol.20 (6), p.822-834 [Periódico revisado por pares]Sharjah: Bentham Science PublishersTexto completo disponível |
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Material Type: Artigo
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Binding of small molecule inhibitors to RNA polymerase-Spt5 complex impacts RNA and DNA stabilityGallardo, Adan ; Dutagaci, BercemJournal of computer-aided molecular design, 2024-12, Vol.38 (1), p.1-1, Article 1 [Periódico revisado por pares]Cham: Springer International PublishingTexto completo disponível |
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Material Type: Artigo
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Open-ComBind: harnessing unlabeled data for improved binding pose predictionMcNutt, Andrew T. ; Koes, David RyanJournal of computer-aided molecular design, 2024-12, Vol.38 (1), p.3-3, Article 3 [Periódico revisado por pares]Cham: Springer International PublishingTexto completo disponível |
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Material Type: Artigo
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VTOL site location considering obstacle clearance during approach and departureGuo, Chenhao ; Nie, Jianxiong ; Hang, Xu ; Wang, Yanjun ; Chen, Yanyan ; Delahaye, DanielCommunications in transportation research, 2024-12, Vol.4, p.100118, Article 100118 [Periódico revisado por pares]Elsevier LtdTexto completo disponível |
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Material Type: Artigo
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Development of a novel representation of drug 3D structures and enhancement of the TSR-based method for probing drug and target interactionsMilon, Tarikul I. ; Wang, Yuhong ; Fontenot, Ryan L. ; Khajouie, Poorya ; Villinger, Francois ; Raghavan, Vijay ; Xu, WuComputational biology and chemistry, 2024-10, Vol.112, p.108117-108117, Article 108117 [Periódico revisado por pares]Elsevier LtdTexto completo disponível |