Use of Structure−Activity Data To Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection
Author:
Affiliation:
1. Pharmaceutical Products Division, Abbott Laboratories, D47E/AP10, 100 Abbott Park Road, Abbott Park, Illinois 60064-3500
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/ci9501047
Reference43 articles.
1. Computer storage and retrieval of generic chemical structures in patents. 7. Parallel simulation of a relaxation algorithm for chemical substructure search
2. Lajiness, M. S.; Johnson, M. A.; Maggoria, G. M. InQSAR: Quantitative Structure−ActivityRelationships in Drug Design; Liss, A. R., Ed.; 1989; pp 173−176.
3. Johnson, M.; Lajiness, M.; Maggoria, G. InQSAR: Quantitative Structure−ActivityRelationships in Drug Design; Liss, A. R., Ed.; 1989; pp 167−171.
4. Clustering a large number of compounds. 1. Establishing the method on an initial sample
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