1.6 REFERENCES AND NOTES

  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
  2. The output file name or names depend on the format used, and on the name given by the user for the parameter -o, according to the following scheme

    file name (-o)
    examples

    Columbia

    CAR

    MOL2
    <default> nld.out nld.out.car
    nld.out.mdf    		 SYBYL database
    nld.out.mdb
    molecules
    NLD001-NLD00N
    out out out.car
    out.mdf    		 SYBYL database
    out.mdb
    molecules
    NLD001-NLD00N
    out.dat out.dat out.dat.car
    out.dat.mdf    		 SYBYL database
    out.dat.mdb
    molecules
    NLD001-NLD00N

    The CAR archive format uses two files. If the input is a MOL2 file NEWLEAD creates a SYBYL database with N molecules as results.