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#1
2008-03-29, 01:06 AM
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 FieldTemplater v2.0.1  FieldTemplater v2.0.1     8.5 Mb Cresset's inspirational FieldTemplater™ application allows the modeller or medicinal chemist to generate hypotheses for the bioactive conformation of ligands from 2D structures alone. Given three or more active molecules, FieldTemplater can suggest not only what the bioactive conformation of the molecules is, but also the relative alignment of the different molecules in the binding site FieldTemplater™ builds hypotheses for the bioactive conformation in the following way. First it reads a set of 2D active ligands and undertakes a conformational exploration of each using XedeX™. If you have a preferred conformation explorer other than XedeX™, then you can read in a pre-prepared set of conformations instead. FieldTemplater™ then analyses the conformational sets to find inter-molecular pairs of conformations with a high molecular field similarity (and hence similar shape/binding properties). These pairs are then used to build and optimise a set of hypotheses for how all (or most) of the molecules could bind to a common active site. The user is presented with a small set of binding hypotheses for review لتحميل راجع المرفقات  في الاخير لا تنسونا بصالح دعائكم آخر تعديل بواسطة laark ، 2008-03-29 الساعة 01:13 AM.  |
| هذا الطالب يتقدم بالشكر لكاتب الموضوع laark علي هذه المشاركة الطيبة : | ||
glory (2008-04-09) | ||
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