Future Directions

More experiments!

Targeted libraries (more like combinatorial library).
More fragment selection strategies (non-ClogP-based, e.g., at rotatable-bonds).
Further analysis of resulting structures.

Changes/enhancements:

Synthetic feasibility fitness considerations.
General transform-based mutations.
Intra-molecular bonding transforms.
Consider fragment "environment" (e.g., in-ring, aromatic/aliphatic).
Non-IC-based bonding model.
Degrees of fitness.
Performance & efficiency improvements.
Use fingerprints to assess/control diversity.
3D -- pharmacophore fitness (w/ Rubicon).

MUG'01 -- 6-9 March 2001 -- Santa Fe, NM

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