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Evaluation of relocation clustering algorithms for the automatic classification of chemical structures

https://doi.org/10.1021/ci00041a006
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Clustering Methods and Their Uses in Computational Chemistry
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Similarity Searching in Databases of Chemical Structures
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Subset-Selection Methods For Chemical Databases
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Chemical Structure Representations and Applications in Computational Toxicity
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Ranking and Clustering of Chemical Structure Databases
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Similarity-searching and clustering algorithms for processing databases of two-dimensional and three-dimensional chemical structures
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The Use of Similarity and Clustering Techniques for the Prediction of Molecular Properties
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A fast and efficient method for 2D and 3D molecular shape description
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Computational tools for the analysis of molecular diversity
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Evaluation of the molecular similarity and property prediction for QSAR purposes
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Current research into chemical and textual information retrieval at the department of information studies, University of Sheffield
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Combining multiple classifications of chemical structures using consensus clustering
inferred← citeshttps://doi.org/10.1016/s0165-7208(02)80014-9openalex-snapshot
Computational methods for the analysis of molecular diversity
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Fuzzy clustering of 627 alcohols, guided by a strategy for cluster analysis of chemical compounds for combinatorial chemistry
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A Novel Frequency Distribution Selection Method for Efficient Plate Layout of a Diverse Combinatorial Library
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Clustering Files of Chemical Structures Using the Fuzzy k -Means Clustering Method
inferred← citeshttps://doi.org/10.1021/ci0600859openalex-snapshot
A Fast Clustering Algorithm for Analyzing Highly Similar Compounds of Very Large Libraries
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Comparison of Combinatorial Clustering Methods on Pharmacological Data Sets Represented by Machine Learning-Selected Real Molecular Descriptors
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