J Chem Inf Model - Design of a three-dimensional multitarget activity landscape.

Tópicos

{ compound(1573) activ(1297) structur(1058) }
{ visual(1396) interact(850) tool(830) }
{ framework(1458) process(801) describ(734) }
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Resumo

The design of activity landscape representations is challenging when compounds are active against multiple targets. Going beyond three or four targets, the complexity of underlying activity spaces is difficult to capture in conventional activity landscape views. Previous attempts to generate multitarget activity landscapes have predominantly utilized extensions of molecular network representations or plots of activity versus chemical similarity for pairs of active compounds. Herein, we introduce a three-dimensional multitarget activity landscape design that is based upon principles of radial coordinate visualization. Circular representations of multitarget activity and chemical reference space are combined to generate a spherical view into which compound sets are projected for interactive analysis. Interpretation of landscape content is facilitated by following three canonical views of activity, chemical, and combined activity/chemical space, respectively. These views focus on different planes of the underlying coordinate system. From the activity and combined views, compounds with well-defined target selectivity and structure-activity profile relationships can be extracted. In the activity landscape, such compounds display characteristic spatial arrangements and target activity patterns.

Resumo Limpo

design activ landscap represent challeng compound activ multipl target go beyond three four target complex under activ space difficult captur convent activ landscap view previous attempt generat multitarget activ landscap predomin util extens molecular network represent plot activ versus chemic similar pair activ compound herein introduc threedimension multitarget activ landscap design base upon principl radial coordin visual circular represent multitarget activ chemic refer space combin generat spheric view compound set project interact analysi interpret landscap content facilit follow three canon view activ chemic combin activitychem space respect view focus differ plane under coordin system activ combin view compound welldefin target select structureact profil relationship can extract activ landscap compound display characterist spatial arrang target activ pattern

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