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【转帖】Molegro Virtual Docker and Molegro Data Modeller
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Molegro Virtual Docker - Software for drug discovery Protein-Ligand docking with cavity prediction. Similarity screening (template docking). Induced fit and displaceable water models. Molecular descriptors. Create regression models (neural nets and MLR). Repair and mutate residues. For Windows, Mac, and Linux. Molegro Data Modeller - Modelling, mining, and visualization Multiple Linear Regression, Partial Least Squares, Support Vector Machines, and Neural Networks. Principal Component Analysis, Clustering, and Outlier Detection. Feature selection and automated parameter tuning of regression models. Histogram, 2D, and 3D plots. High-dimensional data visualization using Spring-Mass Maps. Molegro Molecular Viewer is a free cross-platform application for visualization of molecules and Molegro Virtual Docker results. Molegro Molecular Viewer is able to visualize most common molecular file formats (PDB, Mol2, SDF) as well as docking results from Molegro Virtual Docker. The main user interface Features at a glance Free! Cross-platform: Windows, Linux, and Mac OS X is supported. Share and view results from Molegro Virtual Docker docking runs. Imports and exports PDB, SDF, Mol2, and MVDML files. Automatic preparation of molecules. Molecular surface and backbone visualization. Labels, sequence viewer and biomolecule generator. Cropping of molecules and clipping planes. Structural protein alignment. 主页：http://www.molegro.com/ 有试用版本下载 0day有破解版，谁能把它下载下来啊！http://0daycheck.eastgame.net/0day/search.php?tlf0dayteam%5BsearchTerm%5D=molegro |
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