QUICKSCAN
QUICKSCAN allows the user to specify a target structure (i.e. the path of a structure file in INTERCHEM-D format), and abstract from one or more databases those structure files that best match the target.
The specificity of the search can be modified by setting various
parameters. These parameters quantif:
(1) The shape of the target structure as measured by:
The length of the longest axis of the
target
The ratio of that length to the lengths
of the two orthogonal axes
(2) The volume of the target
(3) The polar surface area of the target
(4) The formula weight of the target
(5) The polarity of the target as measured by ClogP or XlogP
(6) The "Extended Rule of Five" parameters
The numbers of hydrogen bond donar and
acceptor atoms
The numbers of oxygen+nitrogen atoms,
halogen atoms, and "unusual" atoms
The numbers of rotatable bonds
Each of the parameters can be selected for inclusion and their values can be set within plus/minus limits.
Having set the search parameters, the user is offered a choice of the database of a "Diversity Provider's" catalogue.
The initial response of the program is the number of structures that pass the parameter filtering. The user is then given the opportunity to refine the filtering step until the required number of matching structures has been achieved. The program will then extract the structure files from the database.
The user can then:
(a) Use INTERCHEM to view the structures and visually compare them
(side by side) with the structure of the target,
(b) Use THREEDOM to quantify the degree of similarity of target and the
structures abstracted from the database.
14th June 2007