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New Diversity Calculations Algorithms Used for Compound Selection
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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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
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Comparison of algorithms for dissimilarity-based compound selection
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CheD: Chemical Database Compilation Tool, Internet Server, and Client for SQL Servers
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Simulation Analysis of Experimental Design Strategies for Screening Random Compounds as Potential New Drugs and Agrochemicals
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The CAS ONLINE search system. 1. General system design and selection, generation, and use of search screens
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DARC substructure search system: a new approach to chemical information
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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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Topological torsion: a new molecular descriptor for SAR applications. Comparison with other descriptors
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Use of Structure−Activity Data To Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection
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Experimental Designs for Selecting Molecules from Large Chemical Databases
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The Effectiveness of Reactant Pools for Generating Structurally-Diverse Combinatorial Libraries
inferredcites →https://doi.org/10.1021/ci980100copenalex-snapshot
An Efficient Implementation of Distance-Based Diversity Measures Based on k−d Trees
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Rational Combinatorial Library Design. 3. Simulated Annealing Guided Evaluation (SAGE) of Molecular Diversity: A Novel Computational Tool for Universal Library Design and Database Mining
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Metric Validation and the Receptor-Relevant Subspace Concept
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Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
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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/10.1021/jm960352+openalex-snapshot
Selecting Optimally Diverse Compounds from Structure Databases: A Validation Study of Two-Dimensional and Three-Dimensional Molecular Descriptors
inferredcites →https://doi.org/10.1021/jm970775ropenalex-snapshot
IcePick: A Flexible Surface-Based System for Molecular Diversity
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Design and Synthesis of Novel Scaffolds for Drug Discovery: Hybrids of β- d -Glucose with 1,2,3,4-Tetrahydrobenzo[e][1,4]diazepin-5-one, the Corresponding 1-Oxazepine, and 2- and 4-Pyridyldiazepines
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Computer Aided Design of Experiments
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Genetic algorithms in search, optimization, and machine learning
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Virtual Screening in Drug Discovery
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Surrogate data – a secure way to share corporate data
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The centroidal algorithm in molecular similarity and diversity calculations on confidential datasets
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Molecular similarity and diversity in chemoinformatics: From theory to applications
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5-HT6 Receptor antagonists. I. Screening of the library of various heterocyclic compounds containing an alkylsulfonyl moiety
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Compound Selection Using Measures of Similarity and Dissimilarity
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QSAR modeling of blood:air and tissue:air partition coefficients using theoretical descriptors
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Reinforced Adversarial Neural Computer for de Novo Molecular Design
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Median Partitioning: A Novel Method for the Selection of Representative Subsets from Large Compound Pools
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Anti-HIV Activity of HEPT, TIBO, and Cyclic Urea Derivatives: Structure−Property Studies, Focused Combinatorial Library Generation, and Hits Selection Using Substructural Molecular Fragments Method
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Property-Based Design of GPCR-Targeted Library
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Advanced Exact Structure Searching in Large Databases of Chemical Compounds
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Structure-Based versus Property-Based Approaches in the Design of G-Protein-Coupled Receptor-Targeted Libraries
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Quantitative Structure−Property Relationship Modeling of β-Cyclodextrin Complexation Free Energies
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“In-House Likeness”: Comparison of Large Compound Collections Using Artificial Neural Networks
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“In Silico” Design of New Uranyl Extractants Based on Phosphoryl-Containing Podands: QSPR Studies, Generation and Screening of Virtual Combinatorial Library, and Experimental Tests
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R-NN Curves: An Intuitive Approach to Outlier Detection Using a Distance Based Method
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Explicit Diversity Index (EDI): A Novel Measure for Assessing the Diversity of Compound Databases
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Accelerating Two Algorithms for Large-Scale Compound Selection on GPUs
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HotLig: A Molecular Surface-Directed Approach to Scoring Protein–Ligand Interactions
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Definition and Detection of Outliers in Chemical Space
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Identification and Selection of “Privileged Fragments” Suitable for Primary Screening
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QSPR Study of Critical Micelle Concentrations of Nonionic Surfactants
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Searching Techniques for Databases of Two- and Three-Dimensional Chemical Structures
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Design of a High Fragment Efficiency Library by Molecular Graph Theory
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Analysis of selection methodologies for combinatorial library design
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Computational methods and software in computer-aided combinatorial library design
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QSAR investigation of acute toxicity of organic compounds during oral administration to mice
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Building a Chemical Space Based on Fragment Descriptors
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The development of an integrated system for structural chemical information
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Hierarchical Clustering of Large Databases and Classification of Antibiotics at High Noise Levels
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New Polymers In Silico Generation and Properties Prediction
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