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These findings suggest that the commonly applied TPSA threshold of 90 Å2 may be overly lenient, and experimentally grounded rules offer a practical framework for the early-stage design of CNS leads.
3D conformer descriptors provided limited incremental value and no scaffold-robust advantage over well-curated 2D molecular representations for BBB permeability predictions, highlighting the central role of desolvation in BBB permeability predictions.
The growing demand for efficient energy conversion and advanced optoelectronic devices has driven extensive research into multifunctional materials with tunable physical properties. In this work, we present a comprehensive first-principles investigation of cubic perovskites ZnAgX3 (X = F, Cl, Br) using density function...
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