The MCASE program will accept the structure of a series of diverse compounds
and their observed activity (quantitative or qualitative) in a biological test performed
under a common protocol. The program will automatically evaluate the data set
and try to identify the structural features responsible for activity
(biophores). It then creates organized dictionaries of these biophores and
develops ad hoc local QSAR correlations that can be used to predict the activity
of unknown molecules.
Upon entering a new molecule, the MCASE program will evaluate it against the dictionary and the appropriate QSARs it has created and, based on the
results, venture a prediction as to the projected activity of the molecule in
the corresponding test. All conclusions can be documented and rationalized by
querying the program. If the activity of the molecule is known, its observed
value will also be displayed.
This program is particularly useful in drug design, when the user intends to
analyze proprietary information and create its own dictionaries. It can also
accept the databases offered in conjunction with the CASETOX program.
At the present moment we ship MC4PC version v 2.00 of the program: