newlead_linux
Up Directory CCL NEWLEAD for Linux and Mac OS X
The README File

The README File

========================================================== NEWLEAD Vincenzo Tschinke Novartis Pharma AG (formerly) N. Claude Cohen Synergix Ltd. ========================================================== Abstract NEWLEAD [1] is a computer program for the automatic generation of candidate structures. The input for the program is a set of fragments in the three-dimensional orientation corresponding to a given pharmacophore model. The treatment consists in connecting the fragments with spacers assembled from small chemical entities (atoms, chains or ring moieties). The results are new structures containing the fragments in the orientation defined in the input. The program offers the opportunity of rapidly applying a pharmacophore model in drug-design by generating automatically a set of chemical sructures conforming to the model. We have tested [1] the program on several sets of input fragments, each comprising selected functional groups obtained from the bio-active conformations of reference molecules available from the literature. In addition to the expected solutions, the program can generate new structures that are chemically unrelated to the reference molecules. This provides an unbiased starting point for the design of new generations of lead structures. The treatment is very fast, because only a few bonds are created between building blocks already having ideal geometries. The user should define the input fragments based on a valid pharmacophore. A library of spacers to connect the fragments is provided with the software. The user can partly influence the outcome of a program run by defining preferred connection points, geometric parameters and types of atoms for the connections. The output results are clustered based on the similarity of the connecting spacers. The ability to generate rapidly a variety of molecules conforming to a three-dimensional pharmacophore model makes NEWLEAD a useful tool with wide applicability in rational drug design, including the areas of molecular mimicry and peptidomimetism. [1] Tschinke, V.; Cohen N.C. The NEWLEAD Program: A New Method for the Design of Candidate Structures from Pharmacophoric Hypotheses. J. Med.Chem. 1993, 36, 3863-3870. ========================================================== Instructions For Linux ====================== a) To extract the data, place the file 'newlead_linux.tar.gz' in a convenient directory, then decompress it: gzip -dc newlead_linux.tar.gz > newlead_linux.tar tar xvf newlead_linux.tar b) To install the program, follow the instructions in the file 'NEWLEAD_README' Manual Available Here Instructions For Mac OS X (PPC) =============================== a) To extract the data, place the file newlead_osx.zip in a convenient directory, then decompress it by opening it in the Finder b) To install the program, follow the instructions in the file 'NEWLEAD_README' Manual Available Here ==========================================================

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