AutoGridFR home page<\/h3><\/h1><\/div><\/div><\/div><\/div><\/div><\/div><\/div><\/div><\/div><\/div>AutoGridFR<\/em> (or\u00a0AGFR in short<\/em>) is a software program that facilitates the calculation of affinity maps<\/strong> used by\u00a0AutoDockFR<\/a><\/em>, AutoDock CrankPep<\/a><\/em>, and AutoDock4<\/em><\/a> to represent the binding sites in biological molecules we call receptors in the context of automated docking. AGFR<\/em> is included in the ADFR software suite<\/em><\/strong><\/a>\u00a0available for Linux, Mac OS and Windows.<\/p>\nAGFR<\/em> can be used to specify the docking box position and size in a variety of ways form the command line or using a graphical user interface.\u00a0It<\/em> uses AutoGrid4<\/em> to calculate the affinity maps, which are stored in “target files<\/em>” (.trg extension) along with meta-data describing the maps and their calculation. The meta-data simplifies the management of maps and supports data provenance and reproducibility. Target files can be unzipped and the maps extracted for use with AutoDock4<\/em>. We plan to add direct support for target files in the next release of AutoDock4<\/em>.<\/p>\nFeatures:<\/p>\n
\n- Calculation of affinity maps for:\n
\n- rigid receptors<\/li>\n
- receptors with flexible side chains<\/strong><\/li>\n
- covalent docking<\/strong><\/li>\n<\/ul>\n<\/li>\n
- Generation of water maps for hydrated docking<\/strong><\/li>\n
- Automatic\u00a0binding pockets\u00a0detection<\/strong><\/li>\n
- Addition of affinity gradients<\/strong> to the maps<\/li>\n
- Modern graphical user interface<\/li>\n
- Powerful command line<\/li>\n
- Data provenance and reproducibility support<\/li>\n<\/ul>\n<\/div><\/div><\/div><\/div>
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AutoGridFR<\/em> (or\u00a0AGFR in short<\/em>) is a software program that facilitates the calculation of affinity maps<\/strong> used by\u00a0AutoDockFR<\/a><\/em>, AutoDock CrankPep<\/a><\/em>, and AutoDock4<\/em><\/a> to represent the binding sites in biological molecules we call receptors in the context of automated docking. AGFR<\/em> is included in the ADFR software suite<\/em><\/strong><\/a>\u00a0available for Linux, Mac OS and Windows.<\/p>\n AGFR<\/em> can be used to specify the docking box position and size in a variety of ways form the command line or using a graphical user interface.\u00a0It<\/em> uses AutoGrid4<\/em> to calculate the affinity maps, which are stored in “target files<\/em>” (.trg extension) along with meta-data describing the maps and their calculation. The meta-data simplifies the management of maps and supports data provenance and reproducibility. Target files can be unzipped and the maps extracted for use with AutoDock4<\/em>. We plan to add direct support for target files in the next release of AutoDock4<\/em>.<\/p>\n Features:<\/p>\n\n
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