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Median Partitioning: A Novel Method for the Selection of Representative Subsets from Large Compound Pools
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Statistical Methods in Analytical Chemistry
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A Fast Algorithm For Selecting Sets Of Dissimilar Molecules From Large Chemical Databases
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Mathematical Theory of Communication
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Enhancing the diversity of a corporate database using chemical database clustering and analysis
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Highly discriminating distance-based topological index
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Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges
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Similarity and clustering in chemical information systems
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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
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A widely applicable set of descriptors
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Comparison of algorithms for dissimilarity-based compound selection
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Binning schemes for partition-based compound selection
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Computer Aided Analysis of Split and Mix Combinatorial Libraries
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Diverse Viewpoints on Computational Aspects of Molecular Diversity
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Clustering of chemical structures on the basis of two-dimensional similarity measures
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Atom pairs as molecular features in structure-activity studies: definition and applications
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Computer code for producing Eh-pH plots of equilibrium chemical systems
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New Diversity Calculations Algorithms Used for Compound Selection
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Molecular Diversity in Chemical Databases: Comparison of Medicinal Chemistry Knowledge Bases and Databases of Commercially Available Compounds
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Stigmata: An Algorithm To Determine Structural Commonalities in Diverse Datasets
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Experimental Designs for Selecting Molecules from Large Chemical Databases
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Analysis of a Large Structure/Biological Activity Data Set Using Recursive Partitioning
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Strategic Pooling of Compounds for High-Throughput Screening
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Bit-String Methods for Selective Compound Acquisition
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Simple Selection Criteria for Drug-like Chemical Matter
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Dissimilarity-Based Algorithms for Selecting Structurally Diverse Sets of Compounds
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A Max-Min Measure for Image Texture Analysis
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Genetic Algorithms: Principles of Natural Selection Applied to Computation
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Data Mining Approaches for Compound Selection and Iterative Screening
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Similarity methods in chemoinformatics
inferred← citeshttps://doi.org/10.1002/chin.200241237openalex-snapshot
Median Partitioning: A Novel Method for the Selection of Representative Subsets from Large Compound Pools.
inferred← citeshttps://doi.org/10.1002/qsar.200310001openalex-snapshot
An Information‐Theoretic Approach to Descriptor Selection for Database Profiling and QSAR Modeling
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Status of HTS Data Mining Approaches
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Similarity Searching Using 2D Structural Fingerprints
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Molecular similarity and diversity in chemoinformatics: From theory to applications
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JEDA: Joint entropy diversity analysis. An information-theoretic method for choosing diverse and representative subsets from combinatorial libraries
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Computational design strategies for combinatorial libraries
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Design and Evaluation of a Molecular Fingerprint Involving the Transformation of Property Descriptor Values into a Binary Classification Scheme
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Information Content in Organic Molecules: Quantification and Statistical Structure via Brownian Processing
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Definition and Detection of Outliers in Chemical Space
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Drowning in diversity? A systematic way of clustering and selecting a representative set of new psychoactive substances
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Detection of newly emerging psychoactive substances using Raman spectroscopy and chemometrics
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Multiple Versus Single Set Validation of Multivariate Models to Avoid Mistakes
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Partitioning in Binary-Transformed Chemical Descriptor Spaces
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