Druglike compounds possessing three-dimensional molecular structures often demonstrate favorable pharmacodynamics (PD) and pharmacokinetics (PK) profiles including potency, efficacy, absorption, distribution, metabolism, excretion, and toxicity. In addition, drug-target interactions are an emergent phenomenon but not a fully divisible property. Multiple polar, and often distant binding groups, and their precise spatial arrangement need to be discovered collectively to generate a high-quality lead compound.
The prevalence of modern cross-coupling reactions has resulted in overpopulation of liner and planar shaped synthetic molecules containing lipophilic functional groups. The disconnection between ideal druglike molecular architectures and contemporary combinational libraries is attributable to the missed opportunity in high-throughput screening (HTS). It motivates us to innovate globular molecules that are capable of projecting diverse functionality to distant dispositions of asymmetric three-dimensional space.
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Ye Zhu Research Group 