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Computational tools for the analysis of molecular diversity

https://doi.org/10.1007/bf03380178
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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)1096-987x(19970115)18:1<86::aid-jcc9>3.0.co;2-wopenalex-snapshot
Exhaustive enumeration of molecular substructures
inferredcites →https://doi.org/10.1002/9780470125847.ch2openalex-snapshot
Three‐Dimensional Structure Database Searches
inferredcites →https://doi.org/10.1002/9780470147306.ch5openalex-snapshot
Searching Techniques for Databases of Three‐Dimensional Chemical Structures
inferredcites →https://doi.org/10.1002/9783527615674openalex-snapshot
Advanced Computer‐Assisted Techniques in Drug Discovery
inferredcites →https://doi.org/10.1002/anie.199526741openalex-snapshot
Assessing Similarity and Diversity of Combinatorial Libraries by Spatial Autocorrelation Functions and Neural Networks
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/10.1002/qsar.19960150402openalex-snapshot
Parameter Based Methods for Compound Selection from Chemical Databases
inferredcites →https://doi.org/10.1007/978-94-011-1350-2openalex-snapshot
Molecular Similarity 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/bf00123999openalex-snapshot
Characterising the geometric diversity of functional groups in chemical databases
inferredcites →https://doi.org/10.1007/bf00125381openalex-snapshot
Current methods for site-directed structure generation
inferredcites →https://doi.org/10.1007/bf00134174openalex-snapshot
The measurement of molecular diversity: A three-dimensional approach
inferredcites →https://doi.org/10.1007/bf01166045openalex-snapshot
A review and examination of the mathematical spaces underlying molecular similarity analysis
inferredcites →https://doi.org/10.1007/s11030-006-2894-9openalex-snapshot
Molecular Diversity and Combinatorial Chemistry
inferredcites →https://doi.org/10.1016/0022-2860(93)80221-gopenalex-snapshot
Computational Chemical Graph Theory
inferredcites →https://doi.org/10.1016/0160-9327(86)90116-xopenalex-snapshot
Molecular connectivity in structure-activity analysis
inferredcites →https://doi.org/10.1016/0223-5234(87)90020-1openalex-snapshot
Similarity and clustering in chemical information systems
inferredcites →https://doi.org/10.1016/0223-5234(91)90019-jopenalex-snapshot
QSAR: Rational approaches to the design of bioactive compounds
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/ci00014a001openalex-snapshot
Substructure searching methods: Old and new
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/ci00023a009openalex-snapshot
Simulation Analysis of Experimental Design Strategies for Screening Random Compounds as Potential New Drugs and Agrochemicals
inferredcites →https://doi.org/10.1021/ci00024a021openalex-snapshot
Using a Genetic Algorithm To Suggest Combinatorial Libraries
inferredcites →https://doi.org/10.1021/ci00039a002openalex-snapshot
The CAS ONLINE search system. 1. General system design and selection, generation, and use of search screens
inferredcites →https://doi.org/10.1021/ci00041a006openalex-snapshot
Evaluation of relocation clustering algorithms for the automatic classification of chemical structures
inferredcites →https://doi.org/10.1021/ci00051a005openalex-snapshot
Implementation of nonhierarchic cluster analysis methods in chemical information systems: selection of compounds for biological testing and clustering of substructure search output
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/ci960039gopenalex-snapshot
Diversity Profiling and Design Using 3D Pharmacophores: Pharmacophore-Derived Queries (PDQ)
inferredcites →https://doi.org/10.1021/ci960361ropenalex-snapshot
Algorithm5: A Technique for Fuzzy Similarity Clustering of Chemical Inventories
inferredcites →https://doi.org/10.1021/ci960463hopenalex-snapshot
Rapid Quantification of Molecular Diversity for Selective Database Acquisition
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/ja00856a001openalex-snapshot
Characterization of molecular branching
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/jm950800yopenalex-snapshot
Molecular Similarity Based on DOCK-Generated Fingerprints
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/10.1080/10629369508050153openalex-snapshot
Tolerance Space and Molecular Similarity
inferredcites →https://doi.org/10.1109/t-c.1973.223640openalex-snapshot
Clustering Using a Similarity Measure Based on Shared Near Neighbors
inferredcites →https://doi.org/10.1177/108705719600100204openalex-snapshot
Designing Chemical Libraries for Lead Discovery

What points at this work

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

inferred← citeshttps://doi.org/10.1002/(sici)1097-0290(1998)61:4<203::aid-cc3>3.0.co;2-vopenalex-snapshot
Combinatorial approaches as a component of high-throughput experimentation (HTE) in catalysis research
inferred← citeshttps://doi.org/10.1002/9780470125939.ch1openalex-snapshot
Computer‐Aided Molecular Diversity Analysis and Combinatorial Library Design
inferred← citeshttps://doi.org/10.1002/9783527613106.biblioopenalex-snapshot
Bibliography
inferred← citeshttps://doi.org/10.1002/9783527614141.ch07openalex-snapshot
Computer‐Assisted Library Design
inferred← citeshttps://doi.org/10.1002/qsar.200290002openalex-snapshot
Identification of Diverse Database Subsets using Property‐Based and Fragment‐Based Molecular Descriptions
inferred← citeshttps://doi.org/10.1007/978-1-59259-013-1_1openalex-snapshot
Signal Transduction Pathways
inferred← citeshttps://doi.org/10.1007/978-1-60761-931-4_4openalex-snapshot
A Scalable Approach to Combinatorial Library Design
inferred← citeshttps://doi.org/10.1007/s10822-004-4076-0openalex-snapshot
Classification of a large anticancer data set by Adaptive Fuzzy Partition
inferred← citeshttps://doi.org/10.1007/s11030-006-8697-1openalex-snapshot
Molecular similarity and diversity in chemoinformatics: From theory to applications
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/s0079-6107(98)00026-1openalex-snapshot
Artificial neural networks for computer-based molecular design
inferred← citeshttps://doi.org/10.1016/s0169-7439(03)00059-5openalex-snapshot
Development of predictive models by adaptive fuzzy partitioning. Application to compounds active on the central nervous system
inferred← citeshttps://doi.org/10.1016/s0959-8049(99)00280-4openalex-snapshot
Discovering novel chemotherapeutic drugs for the third millennium
inferred← citeshttps://doi.org/10.1016/s1093-3263(00)00072-3openalex-snapshot
Combinatorial library design for diversity, cost efficiency, and drug-like character
inferred← citeshttps://doi.org/10.1023/a:1011326914800openalex-snapshot
Comments on the design of chemical libraries for screening
inferred← citeshttps://doi.org/10.1093/protein/13.10.671openalex-snapshot
Mapping protein sequence spaces by recurrence quantification analysis: a case study on chimeric structures
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