Tags :BMD

::::::English Description:::::: 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 thefollowing way. First it reads a set of 2D active ligands and undertakes a conformational exploration of each using XedeX? If you have a referred conformation explorer other than XedeX? then you can read in a pre-prepared set of conformations instead. FieldTemplater?then analysesthe conformational sets to find inter-molecular pairs of conformations with a high molecular field...

::::::English Description:::::: FieldAlign is a smart molecular alignment tool for modellers and medicinal chemists. Given a 3D template molecule, it can align other molecules entered in 2D to that template rapidly and in a biologically-relevant manner. The template would commonly be an active molecule (or set of molecules) in its bioactive conformation. The template molecule could be obtained from a FieldTemplater?alignment hypothesis, a ligand extracted from the active site of a protein, docking or pharmacophore studies.FieldAlign is ideal for visual inspection of alignments of actives from different series and identifying shared field features or harmacophores,providing a qualitative indication of field SAR. FieldAlign is useful at the early stage of library design as small virtual libraries can be aligned to an...