We describe here our tool named PyPLIF HIPPOS, which was newly developed to analyze the docking results of AutoDock Vina and PLANTS. Its predecessor, PyPLIF (https://github.com/radifar/pyplif), is a molecular interaction fingerprinting tool for the docking results of PLANTS, exclusively. Unlike its predecessor, PyPLIF HIPPOS speeds up the computational times by separating the reference generation and docking analysis. PyPLIF HIPPOS also offers more options compared to PyPLIF. PyPLIF HIPPOS for Linux is stored as the Supporting Information in this application note and can be accessed in GitHub (https://github. com/radifar/PyPLIF-HIPPOS). Additionally, we present here the application of the tool in a retrospective structure-based virtual screening campaign targeting neuraminidase.

No abstract

No abstract

Abstract.ANUGA is an open source and free software developed by the Australian National University (ANU) and Geoscience Australia (GA). This software is a hydraulic numerical model used to solve the two-dimensional shallow water equations. The numerical method underlying it is a finite volume method. This paper presents some validation results of ANUGA with respect to exact solutions to shallow water flow problems. We identify the strengths of ANUGA and comment on future work that may be taken into account for ANUGA development.