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Dissimilarity-based compound selection techniques
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Computational Chemical Graph Theory
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Determining structural similarity of chemicals using graph-theoretic indices
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Similarity and clustering in chemical information systems
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Capturing chemical information in an extended relational database system
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Molecular substructure similarity searching: efficient retrieval in two-dimensional structure databases
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Structure-Based Design of HIV Protease Inhibitors: 5,6-Dihydro-4-hydroxy-2-pyrones as Effective, Nonpeptidic Inhibitors
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Nonnucleoside reverse transcriptase inhibitors that potently and specifically block human immunodeficiency virus type 1 replication.
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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High‐Throughput Screening for Small‐Molecule Drug Discovery
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MOLECULAR SIMILARITY ANALYSIS
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Descriptor‐Based Similarity Measures for Screening Chemical Databases
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Design and Diversity Analysis of Compound Libraries for Lead Discovery
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Computer‐Assisted Library Design
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Structural Key Bit Occurrence Frequencies and Dependencies in PubChem and Their Effect on Similarity Searches
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Similarity‐based data mining in files of two‐dimensional chemical structures using fingerprint measures of molecular resemblance
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Molecular Diversity in Drug Design
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Background Theory of Molecular Diversity
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Subset-Selection Methods For Chemical Databases
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Evaluation of reactant-based and product-based approaches to the design of combinatorial libraries
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Chemoinformatics and Library Design
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Computational approaches towards the quantification of molecular diversity and design of compound libraries
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Introduction to Molecular Similarity and Chemical Space
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Application of Evolutionary Algorithms to Combinatorial Library Design
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An information-theoretic characterization of partitioned property spaces
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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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Compound Selection Using Measures of Similarity and Dissimilarity
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Dissimilarity-based approaches to compound acquisition
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Similar, or dissimilar, that is the question. How different are methods for comparison of compounds similarity?
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Clustering files of chemical structures using the Székely–Rizzo generalization of Ward's method
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Analysis and comparison of 2D fingerprints: Insights into database screening performance using eight fingerprint methods
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Molecular fingerprint-derived similarity measures for toxicological read-across: Recommendations for optimal use
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Computational methods for the analysis of molecular diversity
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Approaches to the design of combinatorial libraries
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Chemoinformatics – similarity and diversity in chemical libraries
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Comparison of algorithms for dissimilarity-based compound selection
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Reagent-based and product-based computational approaches in library design
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Evaluation of Analyte Transfer between Microfluidic Droplets by Mass Spectrometry
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Improving Measures of Chemical Structural Similarity Using Machine Learning on Chemical–Genetic Interactions
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PLS-Optimal: A Stepwise D-Optimal Design Based on Latent Variables
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Evaluation of reactant-based and product-based approaches to the design of combinatorial libraries
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Comments on the design of chemical libraries for screening
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Coverage bias in small molecule machine learning
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Dissimilarity-Based Algorithms for Selecting Structurally Diverse Sets of Compounds
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Chromatographic Analysis of Compounds of Pharmaceutical Interest
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A Similarity‐based Data‐fusion Approach to the Visual Characterization and Comparison of Compound Databases
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FIELD-BASED SIMILARITY FORCING IN ENERGY MINIMIZATION AND MOLECULAR MATCHING
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Computational analysis of molecular diversity for drug discovery
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Characterization of a High-Throughput Screening Assay for Inhibitors of Elongation Factor P and Ribosomal Peptidyl Transferase Activity
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Why is Tanimoto index an appropriate choice for fingerprint-based similarity calculations?
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Extended similarity indices: the benefits of comparing more than two objects simultaneously. Part 2: speed, consistency, diversity selection
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A Modification of the Jaccard–Tanimoto Similarity Index for Diverse Selection of Chemical Compounds Using Binary Strings
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Strategies for the Identification and Generation of Informative Compound Sets
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Computational methods to support high-content screening: from compound selection and data analysis to postulating target hypotheses
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New Horizons in Antimalarial Drug Discovery in the Last Decade by Chemoinformatic Approaches
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Design of Small Molecule Libraries for NMR Screening and Other Applications in Drug Discovery
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