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 by spacers.

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 preferences -- 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 and preferences, to start a program run, and to define new spacers.


Page created by Vincenzo Tschinke
Last modified: February 11, 2003