Variability of Molecular Descriptors in Compound Databases Revealed by Shannon Entropy Calculations
Author:
Affiliation:
1. Computational Chemistry and Informatics, New Chemical Entities, 18804 North Creek Parkway, Bothell, Washington 98011
Publisher
American Chemical Society (ACS)
Subject
Computational Theory and Mathematics,Computer Science Applications,Information Systems,General Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/ci000321u
Reference20 articles.
1. Computational methods in molecular diversity and combinatorial chemistry
2. The Information Content of 2D and 3D Structural Descriptors Relevant to Ligand-Receptor Binding
3. Clustering of Large Databases of Compounds: Using the MDL “Keys” as Structural Descriptors
4. Selecting Optimally Diverse Compounds from Structure Databases: A Validation Study of Two-Dimensional and Three-Dimensional Molecular Descriptors
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