MoLeR: Creating a path to more efficient drug design
Drug discovery has come a long way from its roots in serendipity. It is now an increasingly rational process, in which one important phase, called lead optimization, is the stepwise search for promising drug candidate compounds in the lab. In this phase, expert medicinal chemists work to improve “hit” molecules—compounds that demonstrate some promising properties, as well as some undesirable ones, in early screening. In subsequent testing, chemists try to adapt the structure of hit molecules to improve their biological efficacy and reduce potential side effects. This process combines knowledge, creativity, experience, and intuition, and often lasts for years. Over many decades, computational modelling techniques have been developed to help predict how the molecules will fare in the lab, so that costly and time-consuming experiments can