Use of Structure−Activity Data To Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection
- 1 January 1996
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of Chemical Information and Computer Sciences
- Vol. 36 (3), 572-584
- https://doi.org/10.1021/ci9501047
Abstract
No abstract availableKeywords
This publication has 15 references indexed in Scilit:
- Simulation Analysis of Experimental Design Strategies for Screening Random Compounds as Potential New Drugs and AgrochemicalsJournal of Chemical Information and Computer Sciences, 1995
- Clustering of chemical structures on the basis of two-dimensional similarity measuresJournal of Chemical Information and Computer Sciences, 1992
- Clustering a large number of compounds. 2. Using the connection machineJournal of Chemical Information and Computer Sciences, 1991
- Conformational freedom in 3-D databases. 1. TechniquesJournal of Chemical Information and Computer Sciences, 1990
- 3DSEARCH: a system for three-dimensional substructure searchingJournal of Chemical Information and Computer Sciences, 1989
- Clustering a large number of compounds. 1. Establishing the method on an initial sampleJournal of Chemical Information and Computer Sciences, 1989
- Computer storage and retrieval of generic chemical structures in patents. 7. Parallel simulation of a relaxation algorithm for chemical substructure searchJournal of Chemical Information and Computer Sciences, 1986
- pK a Prediction for Organic Acids and BasesPublished by Springer Science and Business Media LLC ,1981
- Selection of Descriptors According to Discrimination and Redundancy. Application to Chemical Structure SearchingJournal of Chemical Information and Computer Sciences, 1976
- An Efficient Design for Chemical Structure Searching. I. The ScreensJournal of Chemical Information and Computer Sciences, 1975