Activity landscape is useful technique to visualize chemical space with the desired molecular profiles. We have applied this technique to clearance data against mouse, rat and human in order to select the stable lead compounds from huge high-throughput cluster hits. Furthermore, we have invented, so called, the atom-coloring method to clarify which molecular parts are susceptible to clearance. This information is important for designing the stable compounds. Another topic is the gap between the enzyme and cell activities. This phenomenon is often encountered in drug discovery. That is, the cell activity of the molecule is not high even though the enzyme activity is high.  Comparing two activity landscapes of the enzyme and cell activities, we can investigate which molecular skeleton is a promising target for next lead optimization. Because we can easily detect the promising chemical space, we can design the libraries to fill the chemical space.

Activity landscape and its application to molecular design

2019 Fall National Meeting

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