Pharma Research Information Management Research

Diversity Selection of Reactants (Procedure)

Standardize compounds

• Convert dipolar bonds to double bonds
• Protonate negative hetero atoms
• Deprotonate positive hydrogen bearing hetero atoms
• Remove minor fragments like counter ions.

Create set of compounds from full set A and
randomly select n compounds from S.

Compute a strain measure for each of the n compounds
with respect to the |A|+n-1 other compounds in the set.

Repeatedly cycle through the unselected set of compounds in S and do the following:

• Select next compound C and add to selected list
• Update strains of set of n+1 compounds
• Remove compound with largest strain
• Downdate strains of remaining n compounds

When the total strain did not improve for a full cycle or
if the maximum number of cycles is exceeded, then stop.