ELEFANT

ELEFANT is designed to select and orientate the start templates (representing the appropriate functional groups) at the target sites. The functional group selection can be based on the information provided by HIPPO and should take into account the distances and relative positions and directions of those target sites which are close to each other.

ELEFANT is currently implemented as an interactive module, with a graphical interface. The user first selects a target site or a group of target sites and then selects templates that represent particular functional groups. The selected templates are then anchored to the target sites and orientated automatically. The positioning method is the same as that described in the docking section of SPIDeR.

The target sites are divided into groups, where a group can consist of a single target site or more than one target site. However, each target site can belong to only one group. Start templates are defined for a group of target sites and each start template must be able to satisfy (i.e., place a vertex within the region associated with the target site and have an acceptable hydrogen/lone pair direction) all of the target sites in the group.

Example

A set of target sites is shown in the figure above. The six target sites are divided into two groups of 2, i.e., one group consisting of target sites 3 and 4 and another consisting of target sites 5 and 6; and two groups that each consist of a single target site, target sites 1 and 2. The template representing carboxyl/amidine has been defined at each group. There may be more than one way of mapping a start template to a group of target sites in which case the program generates all the possibilities. One possible state is shown in the figure. One orientation is automatically selected for each mapping of a start template. For a 3D view of the example click on the figure.

We are currently developing ELEFANT so that the start templates are selected automatically based on the output from HIPPO.