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Diverse Viewpoints on Computational Aspects of Molecular Diversity
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Using interdocument similarity information in document retrieval systems
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Combinatorial chemistry and molecular diversity in drug discovery
inferredcites →https://doi.org/10.1002/9780470125786.ch6openalex-snapshot
Searching Databases of Three‐Dimensional Structures
inferredcites →https://doi.org/10.1002/9780470125823.ch6openalex-snapshot
Distance Geometry in Molecular Modeling
inferredcites →https://doi.org/10.1002/9780470125878.ch2openalex-snapshot
Does Combinatorial Chemistry Obviate Computer‐Aided Drug Design?
inferredcites →https://doi.org/10.1002/anie.198506871openalex-snapshot
Calculation of the Charge Distribution in Conjugated Systems by a Quantification of the Resonance Concept
inferredcites →https://doi.org/10.1002/qsar.19860050105openalex-snapshot
A Comparison of Some Measures for the Determination of Inter‐Molecular Structural Similarity Measures of Inter‐Molecular Structural Similarity
inferredcites →https://doi.org/10.1002/qsar.19950140602openalex-snapshot
A Fast Algorithm For Selecting Sets Of Dissimilar Molecules From Large Chemical Databases
inferredcites →https://doi.org/10.1007/0-306-46873-5openalex-snapshot
Molecular Diversity in Drug Design
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/bf00141577openalex-snapshot
A fast new approach to pharmacophore mapping and its application to dopaminergic and benzodiazepine agonists
inferredcites →https://doi.org/10.1007/bf01533070openalex-snapshot
ALADDIN: An integrated tool for computer-assisted molecular design and pharmacophore recognition from geometric, steric, and substructure searching of three-dimensional molecular structures
inferredcites →https://doi.org/10.1016/0020-0271(73)90059-4openalex-snapshot
A method for the automatic classification of chemical structures
inferredcites →https://doi.org/10.1016/0022-2860(93)80221-gopenalex-snapshot
Computational Chemical Graph Theory
inferredcites →https://doi.org/10.1016/0040-4020(80)80168-2openalex-snapshot
Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges
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Determining structural similarity of chemicals using graph-theoretic indices
inferredcites →https://doi.org/10.1016/0306-4573(86)90097-xopenalex-snapshot
Implementing agglomerative hierarchic clustering algorithms for use in document retrieval
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Techniques in Protein Chemistry
inferredcites →https://doi.org/10.1016/s0003-2670(00)82062-0openalex-snapshot
Computer-assisted reaction prediction and synthesis design
inferredcites →https://doi.org/10.1016/s0040-4039(00)81976-0openalex-snapshot
Residual electronegativity - an empirical quantification of polar influences and its application to the proton affinity of amines
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Chemometric methods in molecular design
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Diverse Approaches to Combinatorial Library Design
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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
inferredcites →https://doi.org/10.1021/cc9800024openalex-snapshot
Beyond Mere Diversity: Tailoring Combinatorial Libraries for Drug Discovery
inferredcites →https://doi.org/10.1021/ci00020a039openalex-snapshot
Comparison of Automatic Three-Dimensional Model Builders Using 639 X-ray Structures
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/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/ci00068a009openalex-snapshot
ChemInform - an integrated information system on chemical reactions
inferredcites →https://doi.org/10.1021/ci60022a008openalex-snapshot
The Evaluation of an Automatically Indexed, Machine-Readable Chemical Reactions File
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/ci960039gopenalex-snapshot
Diversity Profiling and Design Using 3D Pharmacophores: Pharmacophore-Derived Queries (PDQ)
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
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Similarity Measures for Rational Set Selection and Analysis of Combinatorial Libraries: The Diverse Property-Derived (DPD) Approach
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Classification of Organic Reactions: Similarity of Reactions Based on Changes in the Electronic Features of Oxygen Atoms at the Reaction Sites
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The Effectiveness of Reactant Pools for Generating Structurally-Diverse Combinatorial Libraries
inferredcites →https://doi.org/10.1021/ci970431+openalex-snapshot
Identification of Biological Activity Profiles Using Substructural Analysis and Genetic Algorithms
inferredcites →https://doi.org/10.1021/ci970437zopenalex-snapshot
On the Properties of Bit String-Based Measures of Chemical Similarity
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Virtual Compound Libraries: A New Approach to Decision Making in Molecular Discovery Research
inferredcites →https://doi.org/10.1021/ci980100copenalex-snapshot
An Efficient Implementation of Distance-Based Diversity Measures Based on k−d Trees
inferredcites →https://doi.org/10.1021/ci980104hopenalex-snapshot
Design of Libraries To Explore Receptor Sites
inferredcites →https://doi.org/10.1021/ci980137xopenalex-snapshot
Metric Validation and the Receptor-Relevant Subspace Concept
inferredcites →https://doi.org/10.1021/ci980332bopenalex-snapshot
Selecting Combinatorial Libraries to Optimize Diversity and Physical Properties
inferredcites →https://doi.org/10.1021/ci990015kopenalex-snapshot
Evaluation of Reagent-Based and Product-Based Strategies in the Design of Combinatorial Library Subsets
inferredcites →https://doi.org/10.1021/ci990261wopenalex-snapshot
Enhancing the Hit-to-Lead Properties of Lead Optimization Libraries
inferredcites →https://doi.org/10.1021/ci990266topenalex-snapshot
Potential Drugs and Nondrugs: Prediction and Identification of Important Structural Features
inferredcites →https://doi.org/10.1021/ci990429dopenalex-snapshot
Sensitivity Analysis and Other Improvements to Tailored Combinatorial Library Design
inferredcites →https://doi.org/10.1021/ci990433popenalex-snapshot
Simulation of Organic Reactions: From the Degradation of Chemicals to Combinatorial Synthesis
inferredcites →https://doi.org/10.1021/ja00052a076openalex-snapshot
Efficient method for the preparation of peptoids [oligo(N-substituted glycines)] by submonomer solid-phase synthesis
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Bioorganometallic chemistry. 1. Synthesis, structure, and selectivity in reactions of a nucleobase and several nucleosides with a (.eta.5-pentamethylcyclopentadienyl)rhodium aqua complex
inferredcites →https://doi.org/10.1021/ja00134a023openalex-snapshot
Autocorrelation of Molecular Surface Properties for Modeling Corticosteroid Binding Globulin and Cytosolic Ah Receptor Activity by Neural Networks
inferredcites →https://doi.org/10.1021/ja00526a014openalex-snapshot
BC(DEF) parameters. 2. An empirical structure-based scheme for the prediction of some physical properties
inferredcites →https://doi.org/10.1021/ja00771a016openalex-snapshot
Pattern recognition. Powerful approach to interpreting chemical data
inferredcites →https://doi.org/10.1021/ja00771a017openalex-snapshot
Role of ring torsion in the electrocyclic transformation between cyclobutene and butadiene. Theoretical study
inferredcites →https://doi.org/10.1021/ja00901a033openalex-snapshot
The Correlation of Biological Activity of Plant Growth Regulators and Chloromycetin Derivatives with Hammett Constants and Partition Coefficients
inferredcites →https://doi.org/10.1021/ja00901a034openalex-snapshot
Isolation, Configuration, and Synthesis of Natural cis- and trans-3-Hydroxyprolines
inferredcites →https://doi.org/10.1021/jm000003mopenalex-snapshot
Toward General Methods of Targeted Library Design: Topomer Shape Similarity Searching with Diverse Structures as Queries
inferredcites →https://doi.org/10.1021/jm00240a018openalex-snapshot
Synthesis and biological activity of luteinizing hormone-releasing hormone and related peptides
inferredcites →https://doi.org/10.1021/jm00334a002openalex-snapshot
The Metabolic Fate of Thiabendazole in Sheep1
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/jm960291fopenalex-snapshot
Bioisosterism as a Molecular Diversity Descriptor: Steric Fields of Single “Topomeric” Conformers
inferredcites →https://doi.org/10.1021/jm970666copenalex-snapshot
Can We Learn To Distinguish between “Drug-like” and “Nondrug-like” Molecules?
inferredcites →https://doi.org/10.1021/jm9706776openalex-snapshot
A Scoring Scheme for Discriminating between Drugs and Nondrugs
inferredcites →https://doi.org/10.1021/jm970775ropenalex-snapshot
IcePick: A Flexible Surface-Based System for Molecular Diversity
inferredcites →https://doi.org/10.1021/jm9806998openalex-snapshot
New 4-Point Pharmacophore Method for Molecular Similarity and Diversity Applications: Overview of the Method and Applications, Including a Novel Approach to the Design of Combinatorial Libraries Containing Privileged Substructures
inferredcites →https://doi.org/10.1021/jm980708copenalex-snapshot
The Hidden Component of Size in Two-Dimensional Fragment Descriptors: Side Effects on Sampling in Bioactive Libraries
inferredcites →https://doi.org/10.1021/jm990159qopenalex-snapshot
Prospective Identification of Biologically Active Structures by Topomer Shape Similarity Searching
inferredcites →https://doi.org/10.1023/a:1008130001697openalex-snapshot
Property distribution of drug-related chemical databases*
inferredcites →https://doi.org/10.1023/a:1008745509593openalex-snapshot
Computer-assisted synthesis and reaction planning in combinatorial chemistry
inferredcites →https://doi.org/10.1093/comjnl/32.3.220openalex-snapshot
Comparison of Hierarchic Agglomerative Clustering Methods for Document Retrieval
inferredcites →https://doi.org/10.1108/eb026764openalex-snapshot
HIERARCHIC AGGLOMERATIVE CLUSTERING METHODS FOR AUTOMATIC DOCUMENT CLASSIFICATION
inferredcites →https://doi.org/10.1108/eb026973openalex-snapshot
AN UPPERBOUND TO THE PERFORMANCE OF RANKED‐OUTPUT SEARCHING: OPTIMAL WEIGHTING OF QUERY TERMS USING A GENETIC ALGORITHM
inferredcites →https://doi.org/10.1142/9789814447300_0045openalex-snapshot
LIGAND-RECEPTOR 3-D SIMILARITY STUDIES USING MULTIPLE 4-POINT PHARMACOPHORES
inferredcites →https://doi.org/10.1177/016555158701300405openalex-snapshot
Information retrieval research in the Department of Information Studies, University of Sheffield: 1965-1985
inferredcites →https://doi.org/10.1177/108705719600100204openalex-snapshot
Designing Chemical Libraries for Lead Discovery
inferredcites →https://doi.org/10.1358/dof.1998.023.08.858430openalex-snapshot
Software for chemical diversity in the context of accelerated drug discovery
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Combinatorial Library Design, Molecular Similarity, and Diversity Applications
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Quantitative Structure–Activity Relationships and Computational Methods in Drug Discovery
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Quantitative Structure‐Activity Relationships and Computational Methods in Drug Discovery
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Molecular Similarity Methods and QSAR Models As Tools for Virtual Screening
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Combinatorial Chemistry in the Drug Discovery Process
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A History of Chemoinformatics
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Lessons Learned from Target‐Based Lead Discovery
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Virtual Screening of Chemical Space: From Generic Compound Collections to Tailored Screening Libraries
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Similarity methods in chemoinformatics
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Molecular Similarity: Methods and Performance
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Enzyme Isoselective Inhibitors: Application to Drug Design
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Asymmetry of Chemical Similarity
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The Calculation of Molecular Structural Similarity: Principles and Practice
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Approaches to Measure Chemical Similarity – a Review
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The Evaluation of Retrieval Effectiveness in Chemical Database Searching
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Molecular Similarity Concepts for Informatics Applications
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How to Prepare a Compound Collection Prior to Virtual Screening
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Molecular Similarity Concepts and Search Calculations
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The Interweaving of Cheminformatics and HTS
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Molecular Similarity Measures
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Compound Collection Preparation for Virtual Screening
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Introduction to Molecular Similarity and Chemical Space
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Application of natural product-inspired diversity-oriented synthesis to drug discovery
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Anti-tubercular drug designing by structure based screening of combinatorial libraries
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Application of Shannon-like diversity measures to cell-based chemistry spaces
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New Horizons in Antimalarial Drug Discovery in the Last Decade by Chemoinformatic Approaches
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From chemical documentation to chemoinformatics: 50 years of chemical information science
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Application of Machine Leaning in Drug Discovery and Development
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Virtual Screening Methods Based on Bayesian Statistics
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Application of Machine Leaning in Drug Discovery and Development
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