A wide variety of structureand ligand-based virtual screening approaches have been developed that aim at finding potential leads to initiate drug discovery efforts. Since each method has its strengths and weakness, combining the outcome of different structureand ligandbased approaches can be expected to decrease the number of false positive predictions. However, a reliable fusion of information...

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A highly fluorinated anatase lattice has been recently reported, providing a new class of materials whose general chemical formula is Ti(1-x)□(x)X(4x)O(2-4x) (X(-) = F(-) or OH(-)). To characterise the complex structural features of the material and the different F environments, we here apply a computational screening procedure. After deriving a polarisable force-field from DFT simulations, we ...

Department of Urology (Prof J Hugosson MD, S Carlsson MD, G Aus MD, S Bergdahl MD, A Khatami MD, P Lodding MD, J Stranne MD), and Oncology (E Holmberg PhD), Institute of Clinical Sciences, Sahlgrenska Academy at University of Göteborg, Sweden; Department of Pathology, Institute of Biomedicine, Sahlgrenska Academy at University of Göteborg, Sweden (C G Pihl MD); Department of Laboratory Medicine...

The functions of Poly(ADP-ribose) polymerase enzymes (PARPs) in general are best studied based on human PARP-1 (HsPARP-1). HsPARP-1 is well investigated because pharmacological modulation of its activity modulates DNA-binding of antitumor drugs [1]. In contrast to human PARP enzymes, the exact role of PARPs in plants remains to be elucidated. Different stresses activate plant PARP enzymes to me...