Advances in High-Throughput Electron Density-Derived ：在高吞吐量电子密度衍生的进展.pptVIP

QSPR Prediction of Chemical Behavior Descriptors: Not just for drug design anymore… We need to learn the fundamental language of chemistry… “There are just too many descriptors out there…” (Anonymous) Feature Selection May be hazardous to your model… …use at your own risk! Descriptors: Characterizing Molecules No particular class of descriptors address all problems May be chosen to be problem specific May be chosen to be method specific PEST: Molecular Shape/Property Hybrid Descriptors PEST (Property-Encoded Surface Translation) Adds shape information that encode the spatial relationshi