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Maximum-Score Diversity Selection for Early Drug Discovery

https://doi.org/10.1021/ci100426r
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What this work says

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

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Burger's Medicinal Chemistry and Drug Discovery
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Consideration of Partial User Preferences in Evolutionary Multiobjective Optimization
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Tabu Search versus GRASP for the maximum diversity problem
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The discrete p-dispersion problem
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A heuristic approach for the max–min diversity problem based on max-clique
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New facets and a branch-and-cut algorithm for the weighted clique problem
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Combinatorial Library Design Using a Multiobjective Genetic Algorithm
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
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Diversity Profiling and Design Using 3D Pharmacophores: Pharmacophore-Derived Queries (PDQ)
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inferredcites →https://doi.org/10.1021/ci970282vopenalex-snapshot
OptiSim: An Extended Dissimilarity Selection Method for Finding Diverse Representative Subsets
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Balancing Representativeness Against Diversity using Optimizable K-Dissimilarity and Hierarchical Clustering
inferredcites →https://doi.org/10.1021/cr900238dopenalex-snapshot
Quantitative Correlation of Physical and Chemical Properties with Chemical Structure: Utility for Prediction
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/10.1093/nar/gkl999openalex-snapshot
BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities
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Mining molecular fragments: finding relevant substructures of molecules
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Unbiased tournament selection
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Extracting redundancy-aware top-k patterns
inferredcites →https://doi.org/10.1145/1569901.1570173openalex-snapshot
Crossover operators for multiobjective k-subset selection
inferredcites →https://doi.org/10.1186/1758-2946-2-s1-p33openalex-snapshot
Maximum-score diversity selection for early drug discovery
inferredcites →https://doi.org/10.1287/mnsc.30.3.290openalex-snapshot
An Analysis of Network Location Problems with Distance Constraints
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A Best Possible Heuristic for the k-Center Problem
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Optimum Distribution of Switching Centers in a Communication Network and Some Related Graph Theoretic Problems
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Genetic diversity: applications of evolutionary algorithms to combinatorial library design

What points at this work

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

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Hit and Lead Identification from Fragments
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Machine Learning-Assisted Iterative Screening for Efficient Detection of Drug Discovery Starting Points
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Utility-Aware Screening with Clique-Oriented Prioritization
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De novo generated combinatorial library design
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Multi-objective maximum diversity problem
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A Model of Graph Transactional Coverage Patterns with Applications to Drug Discovery
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Widened Learning of Index Tracking Portfolios
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Diversity Selection of Compounds Based on ‘Protein Affinity Fingerprints’ Improves Sampling of Bioactive Chemical Space
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HiTSEE KNIME: a visualization tool for hit selection and analysis in high-throughput screening experiments for the KNIME platform
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Ligand- and Structure-Based Drug Design and Optimization using KNIME
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Deconstructing Markush: Improving the R&D Efficiency Using Library Selection in Early Drug Discovery
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