Similarity methods in chemoinformatics

91 citations recorded by the source corpus.

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

Modeling Industrial ADMET Data with Multitask Networks (2016, positive): “Any measure of task relatedness must capture the degree to which two datasets follow the similar property principle [Willett, 2009] for ligand-based virtual screening: compounds with similar properties should have similar behavior.”
ROCS-derived features for virtual screening (2016, background): “Ligand-based virtual screening is based on the assumption that similar compounds have similar biological activity [28].”
PubChem3D: Biologically relevant 3-D similarity (2011, background): “This suggests that single conformer per compound 3-D similarity is showing some of the anticipated effect of the “similarity principle”, which states that structurally similar molecules are likely to have similar biological activities [33-36], such that the “active/active” space is separated from th”
The use of 2D fingerprint methods to support the assessment of structural similarity in orphan drug legislation (2014, unknown): “The similarity between each distinct pair of these druglike molecules was computed using ECFP4 fingerprints [25] and the Tanimoto coefficient [26], and then 100 pairs of molecules chosen so as to cover as wide and as equal a spread of Tanimoto values as possible, with the observed similarity values ”