Results 171 to 180 of about 697,276 (400)

Re-Dock: Towards Flexible and Realistic Molecular Docking with Diffusion Bridge [PDF]

arXiv
Accurate prediction of protein-ligand binding structures, a task known as molecular docking is crucial for drug design but remains challenging. While deep learning has shown promise, existing methods often depend on holo-protein structures (docked, and not accessible in realistic tasks) or neglect pocket sidechain conformations, leading to limited ...
arxiv  

CORRESPONDENCE. RECENT DOCK EXTENSIONS AT LIVERPOOL. [PDF]

, 1890
Raffaele Carr, W D CAY, Romi Crawford, David R. Cunningham, Geoffrey Findlay, I J MANN, J A MCCONNOCHIE, J B REDMAN, J F SCOTT, G W STRYPE, Benita Stoney, James H. Thomas, R L TAPSCOTT, B H THWAITE, L B WELLS, William Henry Wheeler, G F LYSTER   +16 more
openalex   +1 more source

Modeling, Stability Analysis, and Testing of a Hybrid Docking Simulator

, 2013
A hybrid docking simulator is a hardware-in-the-loop (HIL) simulator that includes a hardware element within a numerical simulation loop. One of the goals of performing a HIL simulation at the European Proximity Operation Simulator (EPOS) is the ...
Boge, T., Choukroun, D., Zebenaya, M.
core  

BAG2 Inhibits Cervical Cancer Progression by Modulating Type I Interferon Signaling through Stabilizing STING

Advanced Science, EarlyView.
Based on IP‐MS analysis, BAG2 is confirmed to be essential for ubiquitination and protein homeostasis regulation of STING in cervical cancer. BAG2 inhibits the ubiquitination and degradation of STING by forming a complex with STUB1, thereby activating the type I IFN signaling pathway and inhibiting the development of cervical cancer.
Shijie Yao, Siming Chen, Anjin Wang, Ziyan Liang, Xuelian Liu, Yang Gao, Hongbing Cai   +6 more
wiley   +1 more source

A Hands-On Collaboration-Ready Single- or Interdisciplinary Computational Exercise in Molecular Recognition and Drug Design

Education Sciences
Molecular docking plays an increasingly necessary role in interdisciplinary research, particularly in modern drug design. Pharmaceutical companies compose a trillion dollar per year industry and the public is generally unaware of how beneficial ...
Patrick Allen, Nguyet Nguyen, Nicholas D. Humphrey, Jia Mao, Daniel Chavez-Bonilla, Eric J. Sorin   +5 more
doaj   +1 more source

Deep Confident Steps to New Pockets: Strategies for Docking Generalization [PDF]

International Conference on Learning Representations 2024
Accurate blind docking has the potential to lead to new biological breakthroughs, but for this promise to be realized, docking methods must generalize well across the proteome. Existing benchmarks, however, fail to rigorously assess generalizability. Therefore, we develop DockGen, a new benchmark based on the ligand-binding domains of proteins, and we ...
arxiv  

PORT DINORWIC DOCKS. (INCLUDING INDEX AND PLATE AT BACK OF VOLUME). [PDF]

, 1902
F OSWELL
openalex   +1 more source

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

Journal of Computational Chemistry, 2009
G. Morris, R. Huey, William Lindstrom, M. Sanner, R. Belew, D. Goodsell, A. Olson   +6 more
semanticscholar   +1 more source

A Supramolecular Material for Controlling Kiwifruit Bacterial Canker

Advanced Science, EarlyView.
The matrine‐5‐methylsalicylic acid salt (MOS) is reported for its excellent antibacterial activity against Pseudomonas syringae pv. actinidiae (Psa), with advanced cell membrane penetration ability and strong affinities for potential targets. Furthermore, a nanosupramolecular delivery system MOS@hydroxypropyl‐beta‐cyclodextrin (HPCD) with improved ...
Xile Deng, Qiang Bian, Mingqing Zhou, Le Xie, Jichuan Zhang, Tianqi Liu, Yizhuo Zhang, Li Zhang, Jiaheng Zhang, Lianyang Bai   +9 more
wiley   +1 more source

Clinico-genomic findings, molecular docking, and mutational spectrum in an understudied population with breast cancer patients from KP, Pakistan

Frontiers in Genetics
In this study, we report the mutational profiles, pathogenicity, and their association with different clinicopathologic and sociogenetic factors in patients with Pashtun ethnicity for the first time. A total of 19 FFPE blocks of invasive ductal carcinoma
Hilal Ahmad, Asif Ali, Asif Ali, Asif Ali, Ali Talha Khalil, Roshan Ali, Ishaq Khan, Mah Muneer Khan, Ibrar Ahmed, Ibrar Ahmed, Zarrin Basharat, Mohammed Alorini, Amna Mehmood   +12 more
doaj   +1 more source