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Balancing Representativeness Against Diversity using Optimizable K-Dissimilarity and Hierarchical Clustering
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1007/0-306-46857-3_12openalex-snapshot
Bioisosterism and Molecular Diversity
inferredcites →https://doi.org/10.1016/s0165-7208(98)80052-4openalex-snapshot
Diverse Approaches to Combinatorial Library Design
inferredcites →https://doi.org/10.1016/s0169-409x(96)00423-1openalex-snapshot
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
inferredcites →https://doi.org/10.1021/ci00010a010openalex-snapshot
Clustering of chemical structures on the basis of two-dimensional similarity measures
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/ci960373copenalex-snapshot
The Information Content of 2D and 3D Structural Descriptors Relevant to Ligand-Receptor Binding
inferredcites →https://doi.org/10.1021/ci970056lopenalex-snapshot
Lead Discovery Using Stochastic Cluster Analysis (SCA): A New Method for Clustering Structurally Similar Compounds
inferredcites →https://doi.org/10.1021/jm960290nopenalex-snapshot
Neighborhood Behavior: A Useful Concept for Validation of “Molecular Diversity” Descriptors
inferredcites →https://doi.org/10.1021/jm960291fopenalex-snapshot
Bioisosterism as a Molecular Diversity Descriptor: Steric Fields of Single “Topomeric” Conformers
inferredcites →https://doi.org/10.1093/comjnl/26.4.354openalex-snapshot
A Survey of Recent Advances in Hierarchical Clustering Algorithms
inferredcites →https://doi.org/10.1177/108705719600100308openalex-snapshot
Definitions of “Dissimilarity” for Dissimilarity-Based Compound Selection
inferredcites →https://doi.org/10.2307/2530789openalex-snapshot
Encyclopedia of Statistical Sciences 2.
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/0471433519.ch1openalex-snapshot
Clustering Methods and Their Uses in Computational Chemistry
inferred← citeshttps://doi.org/10.1002/9780470125939.ch1openalex-snapshot
Computer‐Aided Molecular Diversity Analysis and Combinatorial Library Design
inferred← citeshttps://doi.org/10.1002/9783527613502.ch13openalex-snapshot
Design and Diversity Analysis of Compound Libraries for Lead Discovery
inferred← citeshttps://doi.org/10.1002/aris.2009.1440430108openalex-snapshot
Similarity methods in chemoinformatics
inferred← citeshttps://doi.org/10.1002/cmdc.200600083openalex-snapshot
Integrated Approach Using Protein and Ligand Information to Analyze Selectivity‐ and Affinity‐Determining Features of Carbonic Anhydrase Isozymes
inferred← citeshttps://doi.org/10.1007/978-3-0348-7997-2openalex-snapshot
Modern Methods of Drug Discovery
inferred← citeshttps://doi.org/10.1007/978-3-0348-7997-2_7openalex-snapshot
Computational approaches towards the quantification of molecular diversity and design of compound libraries
inferred← citeshttps://doi.org/10.1007/s10822-006-9070-2openalex-snapshot
A marriage made in torsional space: using GALAHAD models to drive pharmacophore multiplet searches
inferred← citeshttps://doi.org/10.1007/s10822-006-9076-9openalex-snapshot
Balancing focused combinatorial libraries based on multiple GPCR ligands
inferred← citeshttps://doi.org/10.1016/b0-08-045044-x/00249-2openalex-snapshot
Compound Selection Using Measures of Similarity and Dissimilarity
inferred← citeshttps://doi.org/10.1016/j.bmcl.2013.11.056openalex-snapshot
3D-QSAR study of adamantyl N-benzylbenzamides as melanogenesis inhibitors
inferred← citeshttps://doi.org/10.1016/s0065-7743(08)60594-1openalex-snapshot
Chapter 32. Pharmacogenomics and its Impact on Drug Design and Optimisation
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/s1093-3263(00)00065-6openalex-snapshot
Visualizing substructural fingerprints
inferred← citeshttps://doi.org/10.1021/ci100426ropenalex-snapshot
Maximum-Score Diversity Selection for Early Drug Discovery
inferred← citeshttps://doi.org/10.1021/ci200535yopenalex-snapshot
Visual Characterization and Diversity Quantification of Chemical Libraries: 2. Analysis and Selection of Size-Independent, Subspace-Specific Diversity Indices
inferred← citeshttps://doi.org/10.1021/ci400715nopenalex-snapshot
Optimization of Molecular Representativeness
inferred← citeshttps://doi.org/10.1021/ci900398fopenalex-snapshot
Drug and Drug Candidate Building Block Analysis
inferred← citeshttps://doi.org/10.1023/a:1025366721142openalex-snapshot
Boosted leave-many-out cross-validation: the effect of training and test set diversity on PLS statistics
inferred← citeshttps://doi.org/10.1038/sj.tpj.6500004openalex-snapshot
Site-specific molecular design and its relevance to pharmacogenomics and chemical biology
inferred← citeshttps://doi.org/10.1039/c7ra09066hopenalex-snapshot
Drowning in diversity? A systematic way of clustering and selecting a representative set of new psychoactive substances
inferred← citeshttps://doi.org/10.1089/106652799318382openalex-snapshot
Dissimilarity-Based Algorithms for Selecting Structurally Diverse Sets of Compounds
inferred← citeshttps://doi.org/10.1111/cbdd.12155openalex-snapshot
Diversity Selection of Compounds Based on ‘Protein Affinity Fingerprints’ Improves Sampling of Bioactive Chemical Space
inferred← citeshttps://doi.org/10.1186/1758-2946-1-11openalex-snapshot
DPRESS: Localizing estimates of predictive uncertainty
inferred← citeshttps://doi.org/10.1201/9780203911327-16openalex-snapshot
Molecular Docking in Structure-Based Design
inferred← citeshttps://doi.org/10.1201/9780203911327.pt4openalex-snapshot
Molecular Docking in Structure-Based Design
inferred← citeshttps://doi.org/10.1201/9781482270761-17openalex-snapshot
Relative and Absolute Diversity Analysis of Combinatorial Libraries
inferred← citeshttps://doi.org/10.70675/763f9808zf2fez469ezba2cz56622b867580openalex-snapshot
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