CHEMOINFORMATICS IN LEAD OPTIMIZATION
Darren V. S. Green, Matthew Segall · 2013
Lead optimization is a long and expensive component of the drug discovery process. It is also a component that is not well understood by the scientists who are engaged in it, in stark contrast to similar processes run by engineers. This difference is mainly due to the increased complexity of the problem, particularly the type of structure–activity response surfaces encountered by medicinal chemists. Although early chemoinformatics and quantitative structure–activity relationship (QSAR) practitioners made good progress in setting the fundamentals of lead optimization on a mathematical basis, little improvement was made for several decades. However, the availability of better datasets (in both quality and quantity) plus the adoption of mathematical optimization techniques used by other industries has led to more effective methods and software to aid efficient lead optimization.