ILIAD database

Programs of Dr. Paul A. Bartlett to convert Cambridge Structural Database to one with bond vectors and to search the latter for specified vector relationships. UNIX workstations. TRIAD database of more than 400,000 energy-minimized tricyclic structures for automated design and ILIAD database of more than 100,000 energy-minimized linking structures in MacroModel, CAVEAT, MDL, SYBYL, and PDB formats. Silicon Graphics, IBM RS/6000, and Sun. 

Figure 26. Components of the structures in the ILIAD database and rationale for equivalencies.

The TRIAD database was designed to provide ideas for rigid templates, and it is clearly not optimal for problems in which large distances have to be spanned, in which a simple bridging unit is sought (e.g., the thermolysin problem above), or in which ease-of-synthesis is an important criterion from the start of the process. To address these issues, we created a different database, which we call ILIAD (to rhyme with TRIAD, of course, and rationalized as Inter-Linkers for Automated Design...). The molecules in... 

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