🔬 Can AI help decode how antibodies recognize cancer-related proteins like HER2?

🔗 Investigating and evaluating potential antigen binding sites for monoclonal anti-HER2 antibodies: The LightDock approach. Computational and Structural Biotechnology Journal, DOI: https://doi.org/10.1016/j.csbj.2025.06.001

📚 CSBJ: https://www.csbj.org/

#HER2 #CancerResearch #MonoclonalAntibodies #LightDock #AlphaFold #Bioinformatics #MolecularDocking #InSilicoBiology #ComputationalBiology #AntibodyResearch #StructuralBiology

Are you an academic researcher running #MolecularDocking?

Leverage #BOINC Central to access free, large-scale distributed computing for your #AutoDock #Vina jobs.
Our guide walks you through setup to submission:
https://github.com/BOINC/boinc-autodock-vina/wiki

#Autodock:
https://youtu.be/NJ8sxnipMUs

#Vina:
https://youtu.be/ypBh-Sw_jTg

#Vinardo:
https://youtu.be/dGiZbEje-Ok

#Vina and #Raccoon2:
https://youtu.be/g7jago5-TvU

#DrugDiscovery #VirtualScreening #HPC

Plant Histone Deacetylases: Their Classification and Inhibitor Search - #histonedeacetylases #Arabidopsisthaliana #Oryzasativa #homologyclassification #moleculardocking #inhibitors #histone #Arabidopsis #Oryza - https://link.springer.com/article/10.3103/S0095452724050116

Identification of FtsZ Interdomain Cleft Effectors Based on Pharmacophore Search and Molecular Docking - #FtsZ #IDC #effectors #ligandproteininteraction #pharmacophoresearch #moleculardocking - https://link.springer.com/article/10.3103/S0095452724050050

Accelerating Drug Discovery in AutoDock-GPU with Tensor Cores

#CUDA #Medicine #Chemistry #Macromolecule #MolecularDocking

https://hgpu.org/?p=29464

Out of kernel tuning and optimizations for portable large-scale docking experiments on GPUs

#SYCL #CUDA #oneAPI #HPC #MolecularDocking #Performance

https://hgpu.org/?p=29083

New Title Alert: Uni-Dock has been added to the SBGrid software collection in the month of October. Uni-Dock is a GPU-accelerated molecular docking program developed by DP Technology. It supports various scoring functions including vina, vinardo, and ad4.

https://github.com/dptech-corp/Uni-Dock

#SBGrid #moleculardocking #science

Where does a guest molecule go inside a #MOF? Our multilevel approach #moleculardocking + #DFT will tell you! Check out Michelle’s latest work in JPhysChem C #compchem https://pubs.acs.org/doi/10.1021/acs.jpcc.2c05561