Chalani Lasanthika, Ann-Christin Janlöv, Thamara Amarasekara, Helena Larsson
Caring burden and coping with haemodialysis: a qualitative study with family caregivers in Sri Lanka
BMJ open
molecular structurebased predictive models provide proven alternative costly inefficient animal testing however due lack interpretability predictive models built abstract molecular descriptors earned notoriety black boxes interpretable models require interpretable descriptors provide chemistrybacked predictive reasoning facilitate intelligent molecular design developed novel set extensible chemistryaware substructures saagar support interpretable predictive models readacross protocols performance saagar chemical characterization search structurally similar actives readacross applications compared four publicly available fingerprint sets maccs 166 pubchem 881 ecfp4 1024 toxprint 729 three benchmark sets muv uls tox21 spanning 145 000 compounds 78 molecular targets 1 2 5 10 false discovery rates 18 20 comparisons interpretable saagar features performed better publicly available less interpretable fixedbit length fingerprints examples provided show enhanced capability saagar extracting compounds higher scaffold similarity saagar features interpretable efficiently characterize diverse chemical collections thus making better choice building interpretable predictive silico models readacross protocols