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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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What this work says

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

inferredcites →https://doi.org/10.1002/(sici)1097-0134(199605)25:1<120::aid-prot10>3.0.co;2-mopenalex-snapshot
Molecular docking using surface complementarity
inferredcites →https://doi.org/10.1002/(sici)1099-1352(199603)9:2<175::aid-jmr260>3.0.co;2-dopenalex-snapshot
Molecular docking towards drug discovery
inferredcites →https://doi.org/10.1002/9780470125847.ch1openalex-snapshot
Similarity Searching in Databases of Chemical Structures
inferredcites →https://doi.org/10.1002/anie.199305031openalex-snapshot
Neural Networks in Chemistry
inferredcites →https://doi.org/10.1002/jps.2600760325openalex-snapshot
Molecular Connectivity in Structure–activity Analysis
inferredcites →https://doi.org/10.1006/jmbi.1994.1656openalex-snapshot
Rational Automatic Search Method for Stable Docking Models of Protein and Ligand
inferredcites →https://doi.org/10.1007/bf00123998openalex-snapshot
Enhancing the diversity of a corporate database using chemical database clustering and analysis
inferredcites →https://doi.org/10.1007/bf00124472openalex-snapshot
Active-site-directed 3D database searching: Pharmacophore extraction and validation of hits
inferredcites →https://doi.org/10.1007/bf01718702openalex-snapshot
Optimization and visualization of molecular diversity of combinatorial libraries
inferredcites →https://doi.org/10.1016/0167-6377(96)00025-9openalex-snapshot
Computational aspects of the maximum diversity problem
inferredcites →https://doi.org/10.1016/0968-0896(96)00056-9openalex-snapshot
Computational screening of combinatorial libraries
inferredcites →https://doi.org/10.1016/b978-0-12-406560-4.x5001-6openalex-snapshot
Molecular Connectivity in Chemistry and Drug Research
inferredcites →https://doi.org/10.1021/cen-v026n031.p2261openalex-snapshot
114th National Meeting American Chemical Society
inferredcites →https://doi.org/10.1021/ci00002a022openalex-snapshot
Clustering a large number of compounds. 2. Using the connection machine
inferredcites →https://doi.org/10.1021/ci00002a023openalex-snapshot
Clustering a large number of compounds. 3. The limits of classification
inferredcites →https://doi.org/10.1021/ci00009a019openalex-snapshot
Molecular substructure similarity searching: efficient retrieval in two-dimensional structure databases
inferredcites →https://doi.org/10.1021/ci00010a006openalex-snapshot
Database searching on the basis of three-dimensional molecular similarity using the SPERM program
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/ci00010a013openalex-snapshot
Similarity searching on CAS Registry substances. 1. Global molecular property and generic atom triangle geometric searching
inferredcites →https://doi.org/10.1021/ci00017a016openalex-snapshot
Similarity searching on CAS Registry substances. 2. 2D structural similarity
inferredcites →https://doi.org/10.1021/ci00020a043openalex-snapshot
Calculating the cell polynomial of catacondensed polycyclic hydrocarbons. [Erratum to document cited in CA120:190658]
inferredcites →https://doi.org/10.1021/ci00021a011openalex-snapshot
Similarity Searching and Clustering of Chemical-Structure Databases Using Molecular Property Data
inferredcites →https://doi.org/10.1021/ci00024a021openalex-snapshot
Using a Genetic Algorithm To Suggest Combinatorial Libraries
inferredcites →https://doi.org/10.1021/ci00046a002openalex-snapshot
Atom pairs as molecular features in structure-activity studies: definition and applications
inferredcites →https://doi.org/10.1021/ci00046a003openalex-snapshot
Computer code for producing Eh-pH plots of equilibrium chemical systems
inferredcites →https://doi.org/10.1021/ci00051a006openalex-snapshot
Computer storage and retrieval of generic chemical structures in patents. 7. Parallel simulation of a relaxation algorithm for chemical substructure search
inferredcites →https://doi.org/10.1021/ci00062a004openalex-snapshot
Clustering a large number of compounds. 1. Establishing the method on an initial sample
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/ci950168hopenalex-snapshot
Molecular Diversity in Chemical Databases: Comparison of Medicinal Chemistry Knowledge Bases and Databases of Commercially Available Compounds
inferredcites →https://doi.org/10.1021/ci950274jopenalex-snapshot
Chemical Similarity Using Physiochemical Property Descriptors
inferredcites →https://doi.org/10.1021/ci950275bopenalex-snapshot
Chemical Similarity Using Geometric Atom Pair Descriptors
inferredcites →https://doi.org/10.1021/ci960039gopenalex-snapshot
Diversity Profiling and Design Using 3D Pharmacophores: Pharmacophore-Derived Queries (PDQ)
inferredcites →https://doi.org/10.1021/ci960346mopenalex-snapshot
Locating Biologically Active Compounds in Medium-Sized Heterogeneous Datasets by Topological Autocorrelation Vectors: Dopamine and Benzodiazepine Agonists
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/ci960463hopenalex-snapshot
Rapid Quantification of Molecular Diversity for Selective Database Acquisition
inferredcites →https://doi.org/10.1021/ci970095xopenalex-snapshot
Rational Combinatorial Library Design. 1. Focus-2D: A New Approach to the Design of Targeted Combinatorial Chemical Libraries
inferredcites →https://doi.org/10.1021/ci970420gopenalex-snapshot
The Effectiveness of Reactant Pools for Generating Structurally-Diverse Combinatorial Libraries
inferredcites →https://doi.org/10.1021/jm00009a003openalex-snapshot
Measuring Diversity: Experimental Design of Combinatorial Libraries for Drug Discovery
inferredcites →https://doi.org/10.1021/jm00035a001openalex-snapshot
Applications of Combinatorial Technologies to Drug Discovery. 1. Background and Peptide Combinatorial Libraries
inferredcites →https://doi.org/10.1021/jm00036a001openalex-snapshot
Applications of Combinatorial Technologies to Drug Discovery. 2. Combinatorial Organic Synthesis, Library Screening Strategies, and Future Directions
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/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/jm970033yopenalex-snapshot
Designing Combinatorial Library Mixtures Using a Genetic Algorithm
inferredcites →https://doi.org/10.1063/1.1699114openalex-snapshot
Equation of State Calculations by Fast Computing Machines
inferredcites →https://doi.org/10.1126/science.220.4598.671openalex-snapshot
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inferredcites →https://doi.org/10.1126/science.6403986openalex-snapshot
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What points at this work

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

inferred← citeshttps://doi.org/10.1002/0471266949.bmc005openalex-snapshot
Combinatorial Library Design, Molecular Similarity, and Diversity Applications
inferred← citeshttps://doi.org/10.1002/1521-3757(20010119)113:2<322::aid-ange322>3.0.co;2-2openalex-snapshot
Kombinatorische heterogene Katalyse - ein neuer Weg in einem alten Gebiet
inferred← citeshttps://doi.org/10.1002/1521-3773(20010119)40:2<312::aid-anie312>3.0.co;2-iopenalex-snapshot
Combinatorial Heterogeneous Catalysis—A New Path in an Old Field
inferred← citeshttps://doi.org/10.1002/9783527611249.ch8openalex-snapshot
Virtual Screening in Crop Protection Research
inferred← citeshttps://doi.org/10.1002/9783527613168.ch8openalex-snapshot
Molecular Diversity Analysis and Combinatorial Library Design
inferred← citeshttps://doi.org/10.1002/9783527618279.ch44gopenalex-snapshot
Molecular Diversity
inferred← citeshttps://doi.org/10.1002/biot.201700503openalex-snapshot
Analysing and Navigating Natural Products Space for Generating Small, Diverse, But Representative Chemical Libraries
inferred← citeshttps://doi.org/10.1002/cem.729openalex-snapshot
A systematic evaluation of the benefits and hazards of variable selection in latent variable regression. Part II. Practical applications
inferred← citeshttps://doi.org/10.1002/cem.730openalex-snapshot
A systematic evaluation of the benefits and hazards of variable selection in latent variable regression. Part I. Search algorithm, theory and simulations
inferred← citeshttps://doi.org/10.1002/chin.199940214openalex-snapshot
ChemInform Abstract: Rational Combinatorial Library Design. Part 3. Simulated Annealing Guided Evaluation (SAGE) of Molecular Diversity: A Novel Computational Tool for Universal Library Design and Database Mining.
inferred← citeshttps://doi.org/10.1002/ddr.20404openalex-snapshot
Molecular similarity and diversity approaches in chemoinformatics
inferred← citeshttps://doi.org/10.1002/minf.201900087openalex-snapshot
Inverse‐QSPR for de novo Design: A Review
inferred← citeshttps://doi.org/10.1002/qsar.200330860openalex-snapshot
Status of HTS Data Mining Approaches
inferred← citeshttps://doi.org/10.1007/978-1-60761-931-4_15openalex-snapshot
PGVL Hub: An Integrated Desktop Tool for Medicinal Chemists to Streamline Design and Synthesis of Chemical Libraries and Singleton Compounds
inferred← citeshttps://doi.org/10.1007/978-94-010-0554-8_8openalex-snapshot
Application Of Genetic Algorithms To The Development And Optimisation Of Light Paraffin Isomerisation Catalysts
inferred← citeshttps://doi.org/10.1016/b0-08-045044-x/00085-7openalex-snapshot
Chemoinformatics
inferred← citeshttps://doi.org/10.1016/b0-08-045044-x/00257-1openalex-snapshot
Library Design: Reactant and Product-Based Approaches
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.02568-3openalex-snapshot
Library Design: Reactant and Product-Based Approaches
inferred← citeshttps://doi.org/10.1016/j.cbpa.2008.02.015openalex-snapshot
New directions in library design and analysis
inferred← citeshttps://doi.org/10.1016/j.chemolab.2003.10.003openalex-snapshot
A distance measure between models: a tool for similarity/diversity analysis of model populations
inferred← citeshttps://doi.org/10.1016/s1093-3263(00)00073-5openalex-snapshot
Library design using BCUT chemistry-space descriptors and multiple four-point pharmacophore fingerprints: simultaneous optimization and structure-based diversity
inferred← citeshttps://doi.org/10.1016/s1093-3263(00)00102-9openalex-snapshot
Construction of a generic reaction knowledge base by reaction data mining
inferred← citeshttps://doi.org/10.1016/s1359-6446(00)01665-2openalex-snapshot
The design of combinatorial libraries using properties and 3D pharmacophore fingerprints
inferred← citeshttps://doi.org/10.1016/s1367-5931(00)00091-0openalex-snapshot
Functional diversity of compound libraries
inferred← citeshttps://doi.org/10.1021/ci000151lopenalex-snapshot
Monte Carlo Methods for Small Molecule High-Throughput Experimentation
inferred← citeshttps://doi.org/10.1021/ci0003911openalex-snapshot
Algorithm for Naming Molecular Equivalence Classes Represented by Labeled Pseudographs
inferred← citeshttps://doi.org/10.1021/ci010041uopenalex-snapshot
Diversity and Coverage of Structural Sublibraries Selected Using the SAGE and SCA Algorithms
inferred← citeshttps://doi.org/10.1021/ci0100649openalex-snapshot
New Diversity Calculations Algorithms Used for Compound Selection
inferred← citeshttps://doi.org/10.1021/ci0101049openalex-snapshot
On Combining Recursive Partitioning and Simulated Annealing To Detect Groups of Biologically Active Compounds
inferred← citeshttps://doi.org/10.1021/ci0103469openalex-snapshot
Novel ZE-Isomerism Descriptors Derived from Molecular Topology and Their Application to QSAR Analysis
inferred← citeshttps://doi.org/10.1021/ci025566gopenalex-snapshot
Luddite: An Information-Theoretic Library Design Tool
inferred← citeshttps://doi.org/10.1021/ci030025sopenalex-snapshot
Data Shaving: A Focused Screening Approach
inferred← citeshttps://doi.org/10.1021/ci049879iopenalex-snapshot
REALISIS: A Medicinal Chemistry-Oriented Reagent Selection, Library Design, and Profiling Platform
inferred← citeshttps://doi.org/10.1021/ci060074fopenalex-snapshot
Explicit Diversity Index (EDI): A Novel Measure for Assessing the Diversity of Compound Databases
inferred← citeshttps://doi.org/10.1021/ci600433copenalex-snapshot
Cell-Integral-Diversity Criterion: A Proposal for Minimizing Cluster Artifact in Cell-Based Selections
inferred← citeshttps://doi.org/10.1021/ci8001205openalex-snapshot
Identification of Hits and Lead Structure Candidates with Limited Resources by Adaptive Optimization
inferred← citeshttps://doi.org/10.1021/ci9003305openalex-snapshot
GARLig: A Fully Automated Tool for Subset Selection of Large Fragment Spaces via a Self-Adaptive Genetic Algorithm
inferred← citeshttps://doi.org/10.1021/ct301079mopenalex-snapshot
Hybrid Metaheuristic Approach for Nonlocal Optimization of Molecular Systems
inferred← citeshttps://doi.org/10.1021/jm0105427openalex-snapshot
Antitumor Agents. 213. Modeling of Epipodophyllotoxin Derivatives Using Variable SelectionkNearest Neighbor QSAR Method
inferred← citeshttps://doi.org/10.1021/jm020155copenalex-snapshot
Do Structurally Similar Molecules Have Similar Biological Activity?
inferred← citeshttps://doi.org/10.1023/b:modi.0000006537.06541.8aopenalex-snapshot
A reagent-based strategy for the design of large combinatorial libraries: A preliminary experimental validation
inferred← citeshttps://doi.org/10.1023/b:modi.0000006836.76687.8bopenalex-snapshot
Analysis of selection methodologies for combinatorial library design
inferred← citeshttps://doi.org/10.1023/b:modi.0000006840.89805.e1openalex-snapshot
Use of alignment-free molecular descriptors in diversity analysis and optimal sampling of molecular libraries
inferred← citeshttps://doi.org/10.1038/hdy.2015.88openalex-snapshot
Selection of pairings reaching evenly across the data (SPREAD): A simple algorithm to design maximally informative fully crossed mating experiments
inferred← citeshttps://doi.org/10.1039/9781847558879-00268openalex-snapshot
Compound Library Design – Principles and Applications
inferred← citeshttps://doi.org/10.1073/pnas.2535430123openalex-snapshot
Chemical neighborhood exploration for substrate discovery in biocatalysis
inferred← citeshttps://doi.org/10.1201/9780203219935-30openalex-snapshot
Predicting drug absorption by computational methods
inferred← citeshttps://doi.org/10.1201/9780203219935.pt3openalex-snapshot
Predicting drug absorption by computational methods
inferred← citeshttps://doi.org/10.1201/9780203903827.ch16openalex-snapshot
Computer Aided Drug Design
inferred← citeshttps://doi.org/10.1385/1-59259-285-6:307openalex-snapshot
Designing Combinatorial Libraries for Efficient Screening
inferred← citeshttps://doi.org/10.17615/tkd5-e303openalex-snapshot
Cheminformatics Modeling of Diverse and Disparate Biological Data and the Use of Models to Discover Novel Bioactive Molecules
inferred← citeshttps://doi.org/10.3390/70800566openalex-snapshot
Chemoinformatics and Drug Discovery
inferred← citeshttps://doi.org/10.4155/fmc.13.203openalex-snapshot
Combinatorial Chemistry by Ant Colony Optimization
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