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Partition-based selection

https://doi.org/10.1007/bf03380183
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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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The Molecular Connectivity Chi Indexes and Kappa Shape Indexes in Structure‐Property Modeling
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Three‐Dimensional Structure Database Searches
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Computer‐Assisted Lead Finding and Optimization
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Quantification of Molecular Similarity and Its Application to Combinatorial Chemistry
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Substituent Constants for Correlation Analysis in Chemistry and Biology.
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A Fast Algorithm For Selecting Sets Of Dissimilar Molecules From Large Chemical Databases
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Parameter Based Methods for Compound Selection from Chemical Databases
inferredcites →https://doi.org/10.1007/3-540-58672-5openalex-snapshot
Molecular Similarity II
inferredcites →https://doi.org/10.1007/978-94-011-1350-2_6openalex-snapshot
Experiences with searching for molecular similarity in conformationally flexible 3D databases
inferredcites →https://doi.org/10.1007/s11030-006-2894-9openalex-snapshot
Molecular Diversity and Combinatorial Chemistry
inferredcites →https://doi.org/10.1016/0160-9327(86)90116-xopenalex-snapshot
Molecular connectivity in structure-activity analysis
inferredcites →https://doi.org/10.1016/1359-6446(96)89091-xopenalex-snapshot
New perspectives in lead generation II: Evaluating molecular diversity
inferredcites →https://doi.org/10.1021/ci00001a012openalex-snapshot
The electrotopological state: structure information at the atomic level for molecular graphs
inferredcites →https://doi.org/10.1021/ci00022a012openalex-snapshot
Chemical Function Queries for 3D Database Search
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SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
inferredcites →https://doi.org/10.1021/ci00062a008openalex-snapshot
SMILES. 2. Algorithm for generation of unique SMILES notation
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Molecular identification number for substructure searches
inferredcites →https://doi.org/10.1021/ci00067a016openalex-snapshot
Conformational freedom in 3-D databases. 1. Techniques
inferredcites →https://doi.org/10.1021/ci9501047openalex-snapshot
Use of Structure−Activity Data To Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection
inferredcites →https://doi.org/10.1021/ci950168hopenalex-snapshot
Molecular Diversity in Chemical Databases: Comparison of Medicinal Chemistry Knowledge Bases and Databases of Commercially Available Compounds
inferredcites →https://doi.org/10.1021/ci950274jopenalex-snapshot
Chemical Similarity Using Physiochemical Property Descriptors
inferredcites →https://doi.org/10.1021/ci960039gopenalex-snapshot
Diversity Profiling and Design Using 3D Pharmacophores: Pharmacophore-Derived Queries (PDQ)
inferredcites →https://doi.org/10.1021/ci960373copenalex-snapshot
The Information Content of 2D and 3D Structural Descriptors Relevant to Ligand-Receptor Binding
inferredcites →https://doi.org/10.1021/ci960463hopenalex-snapshot
Rapid Quantification of Molecular Diversity for Selective Database Acquisition
inferredcites →https://doi.org/10.1021/ci960471yopenalex-snapshot
Similarity Measures for Rational Set Selection and Analysis of Combinatorial Libraries: The Diverse Property-Derived (DPD) Approach
inferredcites →https://doi.org/10.1021/jm00009a003openalex-snapshot
Measuring Diversity: Experimental Design of Combinatorial Libraries for Drug Discovery
inferredcites →https://doi.org/10.1021/jm00145a002openalex-snapshot
A computational procedure for determining energetically favorable binding sites on biologically important macromolecules
inferredcites →https://doi.org/10.1073/pnas.90.15.6909openalex-snapshot
"Diversomers": an approach to nonpeptide, nonoligomeric chemical diversity.

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Combinatorial Library Design, Molecular Similarity, and Diversity Applications
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Clustering Methods and Their Uses in Computational Chemistry
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Computer‐Aided Molecular Diversity Analysis and Combinatorial Library Design
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Bibliography
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Computer‐Assisted Library Design
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Generating a High‐Quality Compound Collection
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Similarity methods in chemoinformatics
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An evaluation of experimental design in QSAR modelling utilizing the k‐medoid clustering
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Strategies for subset selection of parts of an in-house chemical library
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Molecular Diversity in Drug Design
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Molecular Diversity in Drug Design. Application to High-speed Synthesis and High-Throughput Screening
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Background Theory of Molecular Diversity
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Absolute vs Relative Similarity and Diversity
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Subset-Selection Methods For Chemical Databases
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Chemoinformatics and Library Design
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Application of Evolutionary Algorithms to Combinatorial Library Design
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Basicities of some 9-substituted acridine-4-carboxamides: A density functional theory (DFT) calculation
inferred← citeshttps://doi.org/10.1007/s10910-010-9745-8openalex-snapshot
Application of Shannon-like diversity measures to cell-based chemistry spaces
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Molecular similarity and diversity in chemoinformatics: From theory to applications
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Library Design: Reactant and Product-Based Approaches
inferred← citeshttps://doi.org/10.1016/s0003-2670(02)00651-7openalex-snapshot
Representative subset selection
inferred← citeshttps://doi.org/10.1016/s0092-8674(18)90002-4openalex-snapshot
ROBUSTNESS IN EXPERIMENTAL DESIGN: A STUDY ON THE RELIABILITY OF SELECTION APPROACHES
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Computational methods for the analysis of molecular diversity
inferred← citeshttps://doi.org/10.1016/s0169-7439(99)00010-6openalex-snapshot
Approaches to the design of combinatorial libraries
inferred← citeshttps://doi.org/10.1016/s0958-1669(99)00059-2openalex-snapshot
Chemoinformatics – similarity and diversity in chemical libraries
inferred← citeshttps://doi.org/10.1016/s0958-1669(99)00061-0openalex-snapshot
Extraction of pharmacophore information from high-throughput screens
inferred← citeshttps://doi.org/10.1016/s1093-3263(00)00071-1openalex-snapshot
Novel algorithms for the optimization of molecular diversity of combinatorial libraries
inferred← citeshttps://doi.org/10.1016/s1093-3263(00)00073-5openalex-snapshot
Library design using BCUT chemistry-space descriptors and multiple four-point pharmacophore fingerprints: simultaneous optimization and structure-based diversity
inferred← citeshttps://doi.org/10.1016/s1093-3263(00)80095-9openalex-snapshot
Novel algorithms for the optimization of molecular diversity of combinatorial libraries
inferred← citeshttps://doi.org/10.1016/s1093-3263(03)00154-2openalex-snapshot
Design of focused and restrained subsets from extremely large virtual libraries
inferred← citeshttps://doi.org/10.1016/s1093-3263(99)00016-9openalex-snapshot
Binning schemes for partition-based compound selection
inferred← citeshttps://doi.org/10.1016/s1359-6446(00)01665-2openalex-snapshot
The design of combinatorial libraries using properties and 3D pharmacophore fingerprints
inferred← citeshttps://doi.org/10.1016/s1367-5931(99)80051-9openalex-snapshot
Diversity assessment
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Combinatorial Library Design Using a Multiobjective Genetic Algorithm
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PLS-Optimal: A Stepwise D-Optimal Design Based on Latent Variables
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Pharmacophore Fingerprinting. 1. Application to QSAR and Focused Library Design
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Pharmacophore Fingerprinting. 2. Application to Primary Library Design
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New 4-Point Pharmacophore Method for Molecular Similarity and Diversity Applications: Overview of the Method and Applications, Including a Novel Approach to the Design of Combinatorial Libraries Containing Privileged Substructures
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Synthesis and diversity analysis of lead discovery piperazine-2-carboxamide libraries
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Chemical database techniques in drug discovery
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LIBRARY DESIGN CONCEPTS AND IMPLEMENTATION STRATEGIES*
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Dissimilarity-Based Algorithms for Selecting Structurally Diverse Sets of Compounds
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LIGAND-RECEPTOR 3-D SIMILARITY STUDIES USING MULTIPLE 4-POINT PHARMACOPHORES
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LIBRARY DESIGN AND VIRTUAL SCREENING USING MULTIPLE 4-POINT PHARMACOPHORE FINGERPRINTS
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Computational analysis of molecular diversity for drug discovery
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Cell-Based Partitioning
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Partitioning in Binary-Transformed Chemical Descriptor Spaces
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Methods and Applications of Structure Based Pharmacophores in Drug Discovery
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Deconstructing Markush: Improving the R&D Efficiency Using Library Selection in Early Drug Discovery
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ROBUSTNESS IN EXPERIMENTAL DESIGN: A STUDY ON THE RELIABILITY OF SELECTION APPROACHES
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