Graph Attention Network Model with Defined Applicability Domains for Screening PBT Chemicals.
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DOI: 10.1021/acs.est.2c00765
Abstract: In silico models for screening environmentally persistent, bio-accumulative, and toxic (PBT) substances are necessary for sound management of chemicals. Due to the complex structure-activity landscapes (SALs) on the PBT attributes, previous models for screening PBT… read more here.
Keywords: model; graph attention; screening pbt; pbt chemicals ... See more keywords