FlexSPredict ligand super positions on your PC. | |
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FlexS Ranking & Summary
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- License:
- Freeware
- Price:
- Free
- Publisher Name:
- By BioSolveIT
- Operating Systems:
- Windows 2003, Windows 2000, Windows Vista, Windows, Windows 7, Windows XP
- Additional Requirements:
- None
- File Size:
- 6.3 MB
- Total Downloads:
- 25
FlexS Tags
- Analyze predict prediction metoe prediction runescope prediction prediction generator Course Prediction tidal prediction current prediction display prediction calculate prediction predict ligand superpositions ligand orientation webmail hack spyware doctor license download edit photo spss student trial funny video code comercial projects in mpeg corrector zip scoks5 proxy tiff viewer with palm treo free picasa filter pc booster vista
FlexS Description
FlexS predicts the conformation and orientation of one of the ligands relative to the other one. In FlexS the reference-ligand is assumed to be rigid, thus, it should be given in a conformation which is similar to the bound state. The superposition algorithm in FlexS requires only little manual intervention. You can integrate this knowledge into the computations with FlexS by carrying out single steps manually. Thus, FlexS is designed for interactive work on ligand pairs as well as for ligand-based virtual screening. The two main applications of FlexS are ligand super positioning (eg. for CoMFA/QSAR) and virtual screening. If you have a protein and a small molecule binding to it (so called reference-ligand) but no structure of the protein, you can take the reference structure as a negative fingerprint of the active site. FlexS determines the similarity between the test and the reference structure by aligning them. In virtual screening, you have a reference-ligand and a set of compounds and you are interested in prioritizing the compounds for experimental testing.
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