Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures
, 2020 The prediction of physicochemical properties from molecular structures is a crucial task for artificial intelligence aided molecular design. A growing number of Graph Neural Networks (GNNs) have been proposed to address this challenge. These models improve their expressive power by incorporating auxiliary information in molecules while inevitably ...
Zhang, Shuo, Liu, Yang, Xie, Lei
openaire +2 more sources
ATF4‐mediated stress response as a therapeutic vulnerability in chordoma
Molecular Oncology, EarlyView.We screened 5 chordoma cell lines against 100+ inhibitors of epigenetic and metabolic pathways and kinases and identified halofuginone, a tRNA synthetase inhibitor. Mechanistically halofuginone induces an integrated stress response, with eIF2alpha phosphorylation, activation of ATF4 and its target genes CHOP, ASNS, INHBE leading to cell death ...
Lucia Cottone +11 more
wiley +1 more source
Molecular Oncology, EarlyView.The cancer problem is increasing globally with projections up to the year 2050 showing unfavourable outcomes in terms of incidence and cancer‐related deaths. The main challenges are prevention, improved therapeutics resulting in increased cure rates and enhanced health‐related quality of life.
Ulrik Ringborg +43 more
wiley +1 more source
Hierarchical Molecular Graph Self-Supervised Learning for property prediction. [PDF]
Commun Chem, 2023 Zang X, Zhao X, Tang B.
europepmc +1 more source
Molecular Oncology, EarlyView.Pharmacologic ascorbate (vitamin C) increases ROS, disrupts cellular metabolism, and induces DNA damage in CRPC cells. These effects sensitize tumors to PARP inhibition, producing synergistic growth suppression with olaparib in vitro and significantly delayed tumor progression in vivo. Pyruvate rescue confirms ROS‐dependent activity.
Nicolas Gordon +13 more
wiley +1 more source
An equivariant generative framework for molecular graph-structure Co-design. [PDF]
Chem Sci, 2023 Zhang Z +4 more
europepmc +1 more source
LDAcoop: Integrating non‐linear population dynamics into the analysis of clonogenic growth in vitro
Molecular Oncology, EarlyView.Limiting dilution assays (LDAs) quantify clonogenic growth by seeding serial dilutions of cells and scoring wells for colony formation. The fraction of negative wells is plotted against cells seeded and analyzed using the non‐linear modeling of LDAcoop.
Nikko Brix +13 more
wiley +1 more source
Retrosynthesis prediction using an end-to-end graph generative architecture for molecular graph editing. [PDF]
Nat Commun, 2023 Zhong W, Yang Z, Chen CY.
europepmc +1 more source
Plecstatin inhibits hepatocellular carcinoma tumorigenesis and invasion through cytolinker plectin
Molecular Oncology, EarlyView.The ruthenium‐based metallodrug plecstatin exerts its anticancer effect in hepatocellular carcinoma (HCC) primarily through selective targeting of plectin. By disrupting plectin‐mediated cytoskeletal organization, plecstatin inhibits anchorage‐dependent growth, cell polarization, and tumor cell dissemination.
Zuzana Outla +10 more
wiley +1 more source
Molecular Graph-Based Deep Learning Algorithm Facilitates an Imaging-Based Strategy for Rapid Discovery of Small Molecules Modulating Biomolecular Condensates. [PDF]
J Med Chem, 2023 Gao P +7 more
europepmc +1 more source