iPHACE
integrative navigation in pharmacological space
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Descriptor profile

This working area is dedicated to displaying the distribution of various descriptors for the drugs contained within a given node. When browsing through the hierarchical classifications in the Drug and Target spaces, descriptor histograms are automatically updated. The selection of descriptors is done with the help of a drop-down menu.

There are two types of descriptors, namely, ligand-based and target-based. Ligand-based descriptors currently include molecular weight (MW), number of rotatable bonds (nRotBonds), number of hydrogen-bond acceptors (nHBA), number of hydroge-bond donors (nHBD), number of oxygens and nitrogens (nON), number of halogens (nHal), number of Rings (nRings), and number of ring systems (nRingSys). Target-based descriptors provide the distribution of interaction data (annotations) across targets and target families. If the descriptor Targets is selected, which is the one displayed by default, a scrolled list containing all targets and the number of interacting drugs appears. In this case, clicking on the target acronym activates a hopping action to the drug space of that target and displays the corresponding interaction map.

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