Results 61 to 70 of about 6,104,936 (275)
The prediction of molecular conformation as a biologically significant property [PDF]
Pure and Applied Chemistry, 1973 Abstract
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Pediatric Blood &Cancer, EarlyView.ABSTRACT Background Embryonal tumors comprise the majority of malignant central nervous system (CNS) neoplasms diagnosed in children under 3 years of age. Compared with their counterparts in older children, these tumors exhibit distinct molecular biology and a more aggressive clinical phenotype, while their management is complicated by the heightened ...
Sudarshawn Damodharan +3 more
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Organoids in pediatric cancer research
FEBS Letters, EarlyView.Organoid technology has revolutionized cancer research, yet its application in pediatric oncology remains limited. Recent advances have enabled the development of pediatric tumor organoids, offering new insights into disease biology, treatment response, and interactions with the tumor microenvironment.
Carla Ríos Arceo, Jarno Drost
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Adaptive Adversarial Augmentation for Molecular Property Prediction
Expert Systems with ApplicationsAbstract Graph Neural Networks (GNNs) exhibit potential in predicting the properties of molecules, but computational analyses with the GNNs often encounter the problem of data imbalance or overfitting. Augmentation techniques have emerged as a popular solution, and adversarial perturbation to node features achieves a significant improvement in ...
Soyoung Cho +2 more
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FEBS Letters, EarlyView.Structural and biochemical characterisations show that the planar cell polarity (PCP) protein Inturned harbours a unique PDZ‐like domain that does not bind canonical PDZ‐binding motifs (PBMs) like that of another PCP protein Vangl2. In contrast, the apical‐basal polarity protein Scribble contains four PDZ domains that bind Vangl2, but one PDZ domain ...
Stephan Wilmes +4 more
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Evidential Deep Learning for Guided Molecular Property Prediction and Discovery
, 2021 While neural networks achieve state-of-the-art performance for many molecular modeling and structure-property prediction tasks, these models can struggle with generalization to out-of-domain examples, exhibit poor sample efficiency, and produce ...
Alexander Amini +11 more
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Ground truth explanation dataset for chemical property prediction on molecular graphs [PDF]
, 2022 Interpretation of chemistry on an atomic scale improves with explainable artificial intelligence (XAI). The parts of the molecule with the most significant influence on the chemical property of interest can be visualized with atomwise and bondwise ...
Fang, Liu, Liang, Zhao, Eugen, Hruska
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Structural insights into an engineered feruloyl esterase with improved MHET degrading properties
FEBS Letters, EarlyView.A feruloyl esterase was engineered to mimic key features of MHETase, enhancing the degradation of PET oligomers. Structural and computational analysis reveal how a point mutation stabilizes the active site and reshapes the binding cleft, expading substrate scope.
Panagiota Karampa +5 more
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Molecular Property Prediction of Modified Gedunin Using Machine Learning
Molecules, 2023 Images of molecules are often utilized in education and synthetic exploration to predict molecular characteristics. Deep learning (DL) has also had an influence on drug research, such as the interpretation of cellular images as well as the development of
Mohammed Aly, Abdullah Shawan Alotaibi
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Composite Graph Neural Networks for Molecular Property Prediction. [PDF]
Int J Mol SciBongini P +5 more
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