Matched Molecular Pair Analysis in drug discovery

• Matched Molecular Pair Analysis (MMPA) can help multiple parameter optimisation.
• Unbiased computer algorithms find design rules to accelerate drug discovery.
• Simplified methods of representing design rules are suggested to aid decision-making.
• There is a shortage of contextually specific design rules.
• Combining datasets from many sources will yield better design and understanding.

Multiple parameter optimisation in drug discovery is difficult, but Matched Molecular Pair Analysis (MMPA) can help. Computer algorithms can process data in an unbiased way to yield design rules and suggest better molecules, cutting the number of design cycles. The approach often makes more suggestions than can be processed manually and methods to deal with this are proposed. However, there is a paucity of contextually specific design rules, which would truly make the technique powerful. By combining extracted information from multiple sources there is an opportunity to solve this problem and advance medicinal chemistry in a matter of months rather than years.