NEWLEAD helps you create new
molecules from pharmacophoric hypotheses. The input
for the program is a set of chemical fragments representing --
under your responsibility -- a pharmacophore. The output
is a set of molecules made up of the input fragments connected
NEWLEAD uses a variety of input
and output file formats.
The coordinates of an active
site can be used, if available. A set of parameters -- or
-- defines the outcome of a run.
The spacers are stored in a default
library. You can add
new spacers to the default library. You can also define your
own custom spacer libraries
for special connections.
NEWLEAD runs in non-graphic mode under UNIX. A graphic user
interface is also provided to define the input
to start a program run,
and to define new spacers.