Designing dual binding site acetylcholinesterase inhibitors ……

fig. 2: chemical structures of co-crystallized achE inhibitors selected for

defragmentation, along with their PDB ID and molecular weight (mW)

inhibitors with their binding conformations based on the RECAP procedure

(Lewell et al , 1998). Accordingly, hydrogen bonds and ring-connecting bonds are

never cleaved, and molecules with more than the defined “maximum atoms” (i.e.,

maximum number of atoms allowed in the molecule to be fragmented) are not

Int. J. Bioinformatics and Biological Sci.: v.2 n.1&2, p. 111-126. March & June 2014

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