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Four Association Coefficients for Relating Molecular Similarity Measures
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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/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/10.1007/bf00125665openalex-snapshot
Techniques for the calculation of three-dimensional structural similarity using inter-atomic distances
inferredcites →https://doi.org/10.1016/0022-2860(93)80221-gopenalex-snapshot
Computational Chemical Graph Theory
inferredcites →https://doi.org/10.1016/0045-6535(95)00122-oopenalex-snapshot
Predicting mutagenicity of chemicals using topological and quantum chemical parameters: A similarity based study
inferredcites →https://doi.org/10.1016/0166-218x(88)90004-2openalex-snapshot
Determining structural similarity of chemicals using graph-theoretic indices
inferredcites →https://doi.org/10.1016/0223-5234(87)90020-1openalex-snapshot
Similarity and clustering in chemical information systems
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/10.2307/2287615openalex-snapshot
Analysis with Standard Contagious Distributions.
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Computer-Aided Estimation of Synthetic CompoundsSimilarity with Endogenous Bioregulations
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Combinatorial Library Design, Molecular Similarity, and Diversity Applications
inferred← citeshttps://doi.org/10.1002/9781118742785.ch15openalex-snapshot
MOLECULAR SIMILARITY ANALYSIS
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Descriptor‐Based Similarity Measures for Screening Chemical Databases
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Similarity methods in chemoinformatics
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Absolute configuration of seco‐eudesmanolide inuloxin D from experimental and predicted chiroptical studies of its 4‐O‐acetyl derivative
inferred← citeshttps://doi.org/10.1002/cmdc.200800290openalex-snapshot
Similarity‐Based Virtual Screening with a Bayesian Inference Network
inferred← citeshttps://doi.org/10.1007/0-306-46873-5_3openalex-snapshot
Background Theory of Molecular Diversity
inferred← citeshttps://doi.org/10.1007/0-306-46907-3_1openalex-snapshot
From Chemical Graphs to 3D Molecular Modeling
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Virtual Screening in the Search of New and Potent Anti-Alzheimer Agents
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Descriptors for diversity analysis
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Compound Selection Using Measures of Similarity and Dissimilarity
inferred← citeshttps://doi.org/10.1016/j.saa.2010.04.014openalex-snapshot
A novel computational method for comparing vibrational circular dichroism spectra
inferred← citeshttps://doi.org/10.1016/j.saa.2020.119094openalex-snapshot
How important are the intermolecular hydrogen bonding interactions in methanol solvent for interpreting the chiroptical properties?
inferred← citeshttps://doi.org/10.1016/s1093-3263(00)00071-1openalex-snapshot
Novel algorithms for the optimization of molecular diversity of combinatorial libraries
inferred← citeshttps://doi.org/10.1016/s1093-3263(00)80095-9openalex-snapshot
Novel algorithms for the optimization of molecular diversity of combinatorial libraries
inferred← citeshttps://doi.org/10.1016/s1367-5931(98)80012-4openalex-snapshot
Computational methods in molecular diversity and combinatorial chemistry
inferred← citeshttps://doi.org/10.1021/acs.jpca.3c06544openalex-snapshot
Pitfalls in the Optimization of Conformer Populations to Maximize the Similarity between Predicted and Experimental Chiroptical Spectra
inferred← citeshttps://doi.org/10.1021/bk-2016-1222.ch006openalex-snapshot
Molecular Similarity Approaches in Chemoinformatics: Early History and Literature Status
inferred← citeshttps://doi.org/10.1021/ci025662hopenalex-snapshot
OptDesign: Extending Optimizable k-Dissimilarity Selection to Combinatorial Library Design
inferred← citeshttps://doi.org/10.1021/ci049615wopenalex-snapshot
Analysis of Data Fusion Methods in Virtual Screening: Theoretical Model
inferred← citeshttps://doi.org/10.1021/ci800249sopenalex-snapshot
How Similar Are Similarity Searching Methods? A Principal Component Analysis of Molecular Descriptor Space
inferred← citeshttps://doi.org/10.1021/ci970037bopenalex-snapshot
Molecular Similarity. 1. Analytical Description of the Set of Graph Similarity Measures
inferred← citeshttps://doi.org/10.1021/ci970282vopenalex-snapshot
OptiSim: An Extended Dissimilarity Selection Method for Finding Diverse Representative Subsets
inferred← citeshttps://doi.org/10.1021/ci980062xopenalex-snapshot
Nanosystem Similarity: Modeling and Comparison of Amphiphilic Monolayers Adsorbed on Nanorough Surfaces
inferred← citeshttps://doi.org/10.1021/ci980228uopenalex-snapshot
On the Equivalence Between Different Descriptions of Molecules: Value for Computational Approaches
inferred← citeshttps://doi.org/10.1021/cr0004456openalex-snapshot
From Molecular Connectivity Indices to Semiempirical Connectivity Terms: Recent Trends in Graph Theoretical Descriptors
inferred← citeshttps://doi.org/10.1021/jm000392kopenalex-snapshot
Chemical Similarity Searches Using Latent Semantic Structural Indexing (LaSSI) and Comparison to TOPOSIM
inferred← citeshttps://doi.org/10.1023/a:1025366721142openalex-snapshot
Boosted leave-many-out cross-validation: the effect of training and test set diversity on PLS statistics
inferred← citeshttps://doi.org/10.1039/a706192gopenalex-snapshot
Rigorous mathematical approaches to strategic bonds and synthetic analysis based on conceptually simple new complexity indices
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Identification of lead inhibitors for 3CLpro of SARS-CoV-2 target using machine learning based virtual screening, ADMET analysis, molecular docking and molecular dynamics simulations
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Relative and Absolute Diversity Analysis of Combinatorial Libraries
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Genetic diversity: applications of evolutionary algorithms to combinatorial library design
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