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Fig. 9 | Journal of Cheminformatics

Fig. 9

From: A novel applicability domain technique for mapping predictive reliability across the chemical space of a QSAR: reliability-density neighbourhood

Fig. 9

Visual representation of the RDN AD across two projected dimension of the input set of molecular descriptors. Larger (light gray) circles are established from training instances with higher density and/or higher reliability (small bias and large precision), and as circles decrease is size (dark gray, and orange) this indicates less dense/reliable regions of training space. External test predictions (black) are placed onto chemical space and if covered by any of the training circles they are deemed as being within the AD, for the established distance threshold

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