Xscore files software download

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Show more. People also like. QR Scanner Plus Free. A generally acceptable limit is , molecules approximately several hundred MB in terms of the file size. If you have to process even more ligands, you may split them into several Mol2 files and run X-Score for each of them respectively. How to set the other parameters in the input file? In the input file, all the lines started with " " are notations and are neglected by the program.

This tells the program to perform X-Score computation. As we have mentioned in the Introduction section, there are three scoring functions implemented in X-Score, i. You can find three switches in the input file, i. Another feature of X-Score is the option of pre-screening the ligands by molecular properties.

This is also well known as "Lipinski rules" in drug design, which are some crude judgments of "drug-likeness". Many approaches have suggested that, by applying such chemical rules, false positives observed in virtual screening can be effectively reduced. There are nine parameters in the input file to set such chemical rules:. A general-purposed set of these chemical rules could be: molecular weight between to ; LogP between 1 and 5; Number of donor atoms below 6 and number of acceptor atoms below 6.

All the results will be summarized in a text table. The first line of this table is a title line. Every following line denotes for a single ligand molecule click here to view an example. The meaning of each column is:. Clear Search. Advanced Search. Instruments Instruments. Thanksgiving Sheet Music Get ready for Thanksgiving with our dedicated collections.

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