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http://dx.doi.org/10.1002/jmri.28304 | DOI Listing |
J Chem Inf Model
January 2025
Department of Chemistry, New York University, New York, New York 10003, United States.
Molecular Docking is a critical task in structure-based virtual screening. Recent advancements have showcased the efficacy of diffusion-based generative models for blind docking tasks. However, these models do not inherently estimate protein-ligand binding strength thus cannot be directly applied to virtual screening tasks.
View Article and Find Full Text PDFAcad Radiol
December 2024
Department of Diagnostic Radiology, National Cancer Center/National Clinical Research Center for Cancer/Cancer Hospital, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing 100021, China (Z.C., Y.Z., L.W., R.C., B.F., W.C., M.L., D.L., S.W., M.H., Y.M., X.M., X.Z.). Electronic address:
Rationale And Objectives: To evaluate the performance of virtual MR elastography (vMRE) for predicting microvascular invasion (MVI) in Barcelona Clinic Liver Cancer (BCLC) stage A (≤ 5.0 cm) hepatocellular carcinoma (HCC) and to construct a combined nomogram based on vMRE, multi-b-value DWI models, and clinical-radiological (CR) features.
Methods: Consecutive patients with suspected HCC who underwent multi-b-value DWI examinations were prospectively collected.
Sci Rep
November 2024
Applied Electrodynamics Group, Los Alamos National Laboratory, Los Alamos, 87545, NM, USA.
Imaging the 6D phase space of a beam in a particle accelerator in a single shot is currently impossible. Single shot beam measurements only exist for certain 2D beam projections and these methods are destructive. A virtual diagnostic that can generate an accurate prediction of a beam's 6D phase space would be incredibly useful for precisely controlling the beam.
View Article and Find Full Text PDFCancer Imaging
August 2024
Department of Radiology, Zhongshan Hospital, Fudan University, No. 180 Fenglin Road, Xuhui District, Shanghai, 200032, China.
Background: To explore the capability of diffusion-based virtual MR elastography (vMRE) in the preoperative prediction of recurrence in hepatocellular carcinoma (HCC) and to investigate the underlying relevant histopathological characteristics.
Methods: Between August 2015 and December 2016, patients underwent preoperative MRI examination with a dedicated DWI sequence (b-values: 200,1500 s/mm) were recruited. The ADC values and diffusion-based virtual shear modulus (μ) of HCCs were calculated and MR morphological features were also analyzed.
J Chem Inf Model
August 2024
Department of Quantitative and Computational Biology, University of Southern California, Los Angeles, California 90089, United States.
Recently, the remarkable growth of available crystal structure data and libraries of commercially available or readily synthesizable molecules have unlocked previously inaccessible regions of chemical space for drug development. Paired with improvements in virtual ligand screening methods, these expanded libraries are having a notable impact on early drug design efforts. Yet screening-based methods still face scalability limits, due to computational constraints and the sheer scale of drug-like space.
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