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Rationalizing Lead Optimization by Associating Quantitative Relevance with Molecular Structure Modification
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Association Mining in Large Databases: A Re-examination of Its Measures
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Identification of target-specific bioisosteric fragments from ligand–protein crystallographic data
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The Practice of Medicinal Chemistry
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Drug Guru: A computer software program for drug design using medicinal chemistry rules
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Efficient association rule mining among both frequent and infrequent items
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Chapter 32. The use of bioisosteric groups in lead optimization
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Selecting the right objective measure for association analysis
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Effectiveness of retrieval in similarity searches of chemical databases: a review of performance measures
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The Most Common Chemical Replacements in Drug-Like Compounds
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Heuristics for Similarity Searching of Chemical Graphs Using a Maximum Common Edge Subgraph Algorithm
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Bioisosterism: A Rational Approach in Drug Design
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An Evaluation of the Antirhinoviral Activity of Acylfuran Replacements for 3-Methylisoxazoles. Are 2-Acetylfurans Bioisosteres for 3-Methylisoxazoles?
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Thiazole as a carbonyl bioisostere. A novel class of highly potent and selective 5-HT3 receptor antagonists
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Utilization of operational schemes for analog synthesis in drug design
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Indazoles as indole bioisosteres: synthesis and evaluation of the tropanyl ester and amide of indazole-3-carboxylate as antagonists at the serotonin 5HT3 receptor
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Kinase Patent Space Visualization Using Chemical Replacements
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Combination of molecular similarity measures using data fusion
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A proof of the triangle inequality for the Tanimoto distance
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Maximum common subgraph isomorphism algorithms for the matching of chemical structures
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Heads I win, tails it's chance: The illusion of control as a function of the sequence of outcomes in a purely chance task.
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Groups of diverse problem solvers can outperform groups of high-ability problem solvers
inferredcites →https://doi.org/10.1080/10543409308835060openalex-snapshot
Structure-activity maps for visualizing the graph variables arising in drug design
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RASCAL: Calculation of Graph Similarity using Maximum Common Edge Subgraphs
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Relative neighborhood graphs and their relatives
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Alternative interest measures for mining associations in databases
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Empirical bayes screening for multi-item associations
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Similarities in Bioanalogous Structural Transformation Patterns among Various Bioactive Compound Series
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A New Statistical Approach to Geographic Variation Analysis
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New probabilistic interest measures for association rules
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Encyclopedia of computational chemistry
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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EXPLORATION OF STRUCTURE–ACTIVITY RELATIONSHIPS (SARs) AND TRANSFER OF KEY ELEMENTS IN LEAD OPTIMIZATION
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Free Energy Calculations in Drug Lead Optimization
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Mining for Context‐Sensitive Bioisosteric Replacements in Large Chemical Databases
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Applications of Rule‐Based Methods to Data Mining of Polypharmacology Data Sets
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Exploring Virtual Scaffold Spaces
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De NovoDesign of Ligands against Multitarget Profiles
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Predictive Methods in Lead Generation
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Advances in Computational Medicinal Chemistry: Matched Molecular Pair Analysis
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Identification and Application of Antitarget Activity Hotspots to Guide Compound Optimization
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In silico applications of bioisosterism in contemporary medicinal chemistry practice
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IADE: a system for intelligent automatic design of bioisosteric analogs
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QSAR model based on weighted MCS trees approach for the representation of molecule data sets
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Flexible Analog Search with Kernel PCA Embedded Molecule Vectors
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Designing the angiogenic inhibitor for brain tumor via disruption of VEGF and IL17A expression
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Using Graph Databases to Investigate Trends in Structure–Activity Relationship Networks
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Efficient Heuristics for Maximum Common Substructure Search
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Perspectives on Knowledge Discovery Algorithms Recently Introduced in Chemoinformatics: Rough Set Theory, Association Rule Mining, Emerging Patterns, and Formal Concept Analysis
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Matched Molecular Pair Analysis in Drug Discovery: Methods and Recent Applications
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WizePairZ: A Novel Algorithm to Identify, Encode, and Exploit Matched Molecular Pairs with Unspecified Cores in Medicinal Chemistry
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Chemical Substitutions That Introduce Activity Cliffs Across Different Compound Classes and Biological Targets
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Lead Optimization Using Matched Molecular Pairs: Inclusion of Contextual Information for Enhanced Prediction of hERG Inhibition, Solubility, and Lipophilicity
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Applying Medicinal Chemistry Transformations and Multiparameter Optimization to Guide the Search for High-Quality Leads and Candidates
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Computationally Efficient Algorithm to Identify Matched Molecular Pairs (MMPs) in Large Data Sets
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Matched Molecular Pairs as a Medicinal Chemistry Tool
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Relating Molecular Properties and in Vitro Assay Results to in Vivo Drug Disposition and Toxicity Outcomes
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Chemical Transformations That Yield Compounds with Distinct Activity Profiles
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Case study: Matched molecular pairs approach in QSAR modelling
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Planejamento, síntese e avaliação de inibidores da enzima cruzaína e de agentes tripanossomicidas derivados de imidazopiridina
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Reaction rebalancing: a novel approach to curating reaction databases
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Advances in multiparameter optimization methods for de novo drug design
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Reaction Rebalancing: A Novel Approach to Curating Reaction Databases
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Reaction Rebalancing: A Novel Approach to Curating Reaction Databases
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A Mini-review on Chemoinformatics Approaches for Drug Discovery
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Additional file 1 of Reaction rebalancing: a novel approach to curating reaction databases
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Additional file 2 of Reaction rebalancing: a novel approach to curating reaction databases
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New methods of multiscale chemical space analysis : visualization of structure-activity relationships and structural pattern extraction
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