49 research outputs found
Rapid Quantification of Molecular Diversity for Selective Database Acquisition
Get PDFThere is an increasing need to expand the structural diversity of the molecules investigated in lead-discovery programs. One way in which this can be achieved is by acquiring external datasets that will enhance an existing database. This paper describes a rapid procedure for the selection of external datasets using a measure of structural diversity that is calculated from sums of pairwise intermolecular structural similarities
Relevance of Feature Combinations for Similarity Searching Using General or Activity Class-Directed Molecular Fingerprints
No full textPotential Drugs and Nondrugs:  Prediction and Identification of Important Structural Features
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Bit Silencing in Fingerprints Enables the Derivation of Compound Class-Directed Similarity Metrics
No full textMedian Partitioning:  A Novel Method for the Selection of Representative Subsets from Large Compound Pools
No full textThe Centroid Approximation for Mixtures:  Calculating Similarity and Deriving Structure−Activity Relationships
No full textDevelopment of a Compound Class-Directed Similarity Coefficient That Accounts for Molecular Complexity Effects in Fingerprint Searching
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