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Prediction of the structure of human Janus kinase 2 (JAK2) comprising the two carboxy-terminal domains reveals a mechanism for autoregulation.
The structure of human Janus kinase 2 (JAK2) comprising the two C-terminal domains (JH1 and JH2) was predicted by application of homology modelling techniques and provides an explanation for inhibition of JH1 tyrosine kinase activity by the adjacentJH2 domain. Expand
Influenza neuraminidase: a druggable target for natural products.
This work addresses the latest developments in theoretical and experimental research on properties of NA that are and will be driving anti-influenza drug development now and in the near future. Expand
CACNA1D De Novo Mutations in Autism Spectrum Disorders Activate Cav1.3 L-Type Calcium Channels
These data suggest that Cav1.3 gain-of-function mutations confer a major part of the risk for autism in the two probands and may even cause the disease, which has immediate clinical relevance because blockers of LTCCs are available for therapeutic attempts in affected individuals. Expand
How To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information
This work systematically evaluates how the choice of query conformations, the selection of the active compound to be used as a query structure, and the inclusion of chemical information affect screening performance in shape-based screening techniques. Expand
Identification of Novel Functional Inhibitors of Acid Sphingomyelinase
A hitherto unknown feature for 27 small drug-like molecules, namely functional inhibition of acid sphingomyelinase (ASM), can be potentially used to treat diseases associated with enhanced activity of ASM, such as Alzheimer's disease, major depression, radiation- and chemotherapy-induced apoptosis and endotoxic shock syndrome. Expand
Antiviral potential and molecular insight into neuraminidase inhibiting diarylheptanoids from Alpinia katsumadai.
Docking results showed well-established interactions between the protein and the core of this novel NA-inhibiting natural scaffold, excellent surface complementarity to the simulated binding pocket, and concordance with experimentally derived SAR data. Expand
Ice nucleation by water-soluble macromolecules
Abstract. Cloud glaciation is critically important for the global radiation budget (albedo) and for initiation of precipitation. But the freezing of pure water droplets requires cooling toExpand
One Concept, Three Implementations of 3D Pharmacophore-Based Virtual Screening: Distinct Coverage of Chemical Search Space
By harmonizing the pharmacophore feature definitions of the investigated approaches, the exclusion volume sphere settings, and the screening parameters, a rationale for the observed differences is derived, providing insight on the strengths and weaknesses of these algorithms. Expand
Heteroaromatic π-Stacking Energy Landscapes
The results of this study can be applied in lead optimization for the improvement of stacking interactions, as it provides detailed energy landscapes for a wide range of coplanar heteroaromatic geometries. Expand