Molecular Diversity and Representativity in Chemical Databases
- 16 December 1998
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of Chemical Information and Computer Sciences
- Vol. 39 (1) , 1-10
- https://doi.org/10.1021/ci980109e
Abstract
No abstract availableKeywords
This publication has 13 references indexed in Scilit:
- Selecting Optimally Diverse Compounds from Structure Databases: A Validation Study of Two-Dimensional and Three-Dimensional Molecular DescriptorsJournal of Medicinal Chemistry, 1997
- Optimization and visualization of molecular diversity of combinatorial librariesMolecular Diversity, 1996
- Use of Structure−Activity Data To Compare Structure-Based Clustering Methods and Descriptors for Use in Compound SelectionJournal of Chemical Information and Computer Sciences, 1996
- Principal Components Describing Biological Activities and Molecular Diversity of Heterocyclic Aromatic Ring FragmentsJournal of Medicinal Chemistry, 1996
- Neighborhood Behavior: A Useful Concept for Validation of “Molecular Diversity” DescriptorsJournal of Medicinal Chemistry, 1996
- Locating Biologically Active Compounds in Medium-Sized Heterogeneous Datasets by Topological Autocorrelation Vectors: Dopamine and Benzodiazepine AgonistsJournal of Chemical Information and Computer Sciences, 1996
- Weighted holistic invariant molecular descriptors. Part 2. Theory development and applications on modeling physicochemical properties of polyaromatic hydrocarbonsChemometrics and Intelligent Laboratory Systems, 1995
- New molecular descriptors for 2D and 3D structures. TheoryJournal of Chemometrics, 1994
- Clustering of chemical structures on the basis of two-dimensional similarity measuresJournal of Chemical Information and Computer Sciences, 1992
- On the significance of clusters in the graphical display of structure-activity dataJournal of Medicinal Chemistry, 1986