PyRx View molecular data with this tool
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PyRx Tags

analyze analyzer molecule molecule viewer drug target analyzer drug discovery process

PyRx Description

View molecular data with this tool PyRx is an easy to use Virtual Screening application specially designed for Computational Drug Discovery that can be used to screen libraries of compounds against potential drug targets. PyRx enables medicinal chemists to run Virtual Screening form any platform and helps users in every step of this process - from data preparation to job submission and analysis of the results. While it is true that there is no magic button in the drug discovery process, PyRx includes docking wizard with easy-to-use user interface which makes it a valuable tool for Computer-Aided Drug Design. PyRx also includes chemical spreadsheet-like functionality and powerful visualization engine that are essential for Rational Drug Design. What's New in This Release: · Added Save as Comma-Separated Values (CSV) tool for database tables. · Added plotting feature for database tables. This feature can be accessed through a toolbar button under Tables tab. By default, it opens up Table Plotting Dialog where a bar plot of Binding Energy versus Ligand (index) is shown. If you have PubChem BioAssay opened using open CVS button, this widget will also check to see if there is Outcome column in that table, and if so, it will color bars corresponding to "Active" compound red and bars corresponding to "Inactive" blue. · Changed default force field for Open Babel energy minimization from UFF to MMFF94. · Changed default for maximum number of energy evaluations (generic algorithm parameter in AutoDock) from medium (ga_num_evals = 2500000) to short (ga_num_evals = 250000). · Added AutoDock PBS job submission progress dialog. · Fixed a bug that was causing problems when displaying molecular surfaces for docked conformations. · Added a dialog to select alternate conformation when making macromolecule file (pdbqt) for AutoDock. · Enabled Enthought's quality agent that can be used to get bug report and comments from a user. · Added Cancel option for AutoGrid Web Services. · Implemented flexible residues for AutoDock. This feature can be accesses by selecting residue(s) under Navigator->Molecules and right-clicking on them. Select AutoDock -> Flexible Residues to create _flex folder under Navigator -> AutoDock -> Macromolecules with receptor pdbqt and flex.pdbqt. All docking to this receptor is then done with this flexible residue(s). · Updated Python to version 2.6 and ETS to 3.4.0.

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