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Visual Characterization and Diversity Quantification of Chemical Libraries: 2. Analysis and Selection of Size-Independent, Subspace-Specific Diversity Indices

https://doi.org/10.1021/ci200535y

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What this work says

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

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Multidimensional scaling and visualization of large molecular similarity tables

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Predicting modes of toxic action from chemical structure: Acute toxicity in the fathead minnow ( Pimephales promelas )

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A Mathematical Theory of Communication

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A Fast Algorithm For Selecting Sets Of Dissimilar Molecules From Large Chemical Databases

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An Information‐Theoretic Approach to Descriptor Selection for Database Profiling and QSAR Modeling

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Background Theory of Molecular Diversity

inferredcites →https://doi.org/10.1007/3-540-45571-x_13openalex-snapshot

Feature Selection for Clustering

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Automatic Subspace Clustering of High Dimensional Data

inferredcites →https://doi.org/10.1007/s10910-010-9745-8openalex-snapshot

Application of Shannon-like diversity measures to cell-based chemistry spaces

inferredcites →https://doi.org/10.1007/s11030-006-9033-5openalex-snapshot

Managing, profiling and analyzing a library of 2.6 million compounds gathered from 32 chemical providers

inferredcites →https://doi.org/10.1016/j.cbpa.2010.03.017openalex-snapshot

Cheminformatics approaches to analyze diversity in compound screening libraries

inferredcites →https://doi.org/10.1016/j.compbiolchem.2004.11.003openalex-snapshot

Assessment of chemical libraries for their druggability

inferredcites →https://doi.org/10.1016/s0169-409x(96)00423-1openalex-snapshot

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

inferredcites →https://doi.org/10.1016/s1093-3263(00)00063-2openalex-snapshot

Kolmogorov-Smirnov statistic and its application in library design

inferredcites →https://doi.org/10.1016/s1093-3263(00)00071-1openalex-snapshot

Novel algorithms for the optimization of molecular diversity of combinatorial libraries

inferredcites →https://doi.org/10.1016/s1093-3263(00)00072-3openalex-snapshot

Combinatorial library design for diversity, cost efficiency, and drug-like character

inferredcites →https://doi.org/10.1016/s1093-3263(99)00016-9openalex-snapshot

Binning schemes for partition-based compound selection

inferredcites →https://doi.org/10.1016/s1359-6446(03)02831-9openalex-snapshot

A ‘Rule of Three’ for fragment-based lead discovery?

inferredcites →https://doi.org/10.1021/ci000091jopenalex-snapshot

A Constant Time Algorithm for Estimating the Diversity of Large Chemical Libraries

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Variability of Molecular Descriptors in Compound Databases Revealed by Shannon Entropy Calculations

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Design and Analysis of a Combinatorial Library of HEPT Analogues: Comparison of Selection Methodologies and Inspection of the Actually Covered Chemical Space

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Comparison of Fingerprint-Based Methods for Virtual Screening Using Multiple Bioactive Reference Structures

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Extended-Connectivity Fingerprints

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Visualization of Molecular Fingerprints

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Visual Characterization and Diversity Quantification of Chemical Libraries: 1. Creation of Delimited Reference Chemical Subspaces

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Cell-Integral-Diversity Criterion: A Proposal for Minimizing Cluster Artifact in Cell-Based Selections

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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Lead Discovery Using Stochastic Cluster Analysis (SCA): A New Method for Clustering Structurally Similar Compounds

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Balancing Representativeness Against Diversity using Optimizable K-Dissimilarity and Hierarchical Clustering

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Molecular Diversity and Representativity in Chemical Databases

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Evaluation of Reagent-Based and Product-Based Strategies in the Design of Combinatorial Library Subsets

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Atom Type Preferences, Structural Diversity, and Property Profiles of Known Drugs, Leads, and Nondrugs: A Comparative Assessment

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The Properties of Known Drugs. 1. Molecular Frameworks

inferredcites →https://doi.org/10.1177/1087057109335678openalex-snapshot

Plate-Based Diversity Selection Based on Empirical HTS Data to Enhance the Number of Hits and Their Chemical Diversity

inferredcites →https://doi.org/10.2174/157340908785747410openalex-snapshot

Collections of Compounds – How to Deal with them?

inferredcites →https://doi.org/10.2174/157340908786786010openalex-snapshot

Visualization of the Chemical Space in Drug Discovery

inferredcites →https://doi.org/10.2307/1266701openalex-snapshot

Mathematical Theory of Probability and Statistics

What points at this work

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

inferred← citeshttps://doi.org/10.1002/9781118618110.ch10openalex-snapshot

Chemoinformatic Characterization of the Chemical Space and Molecular Diversity of Compound Libraries

inferred← citeshttps://doi.org/10.1002/9781119099512.ch14openalex-snapshot

Assembly of Fragment Screening Libraries

inferred← citeshttps://doi.org/10.1002/ddr.21034openalex-snapshot

Interrogating Novel Areas of Chemical Space for Drug Discovery using Chemoinformatics

inferred← citeshttps://doi.org/10.1002/jcc.24423openalex-snapshot

Using the gini coefficient to measure the chemical diversity of small‐molecule libraries

inferred← citeshttps://doi.org/10.1002/wcms.1152openalex-snapshot

Chemoinformatics applications of cluster analysis

inferred← citeshttps://doi.org/10.1016/j.compchemeng.2016.12.009openalex-snapshot

On Generative Topographic Mapping and Graph Theory combined approach for unsupervised non-linear data visualization and fault identification

inferred← citeshttps://doi.org/10.1021/acs.jcim.4c01980openalex-snapshot

Dedenser: A Python Package for Clustering and Downsampling Chemical Libraries

inferred← citeshttps://doi.org/10.1021/bk-2016-1222.ch010openalex-snapshot

Data Visualization & Clustering: Generative Topographic Mapping Similarity Assessment Allied to Graph Theory Clustering

inferred← citeshttps://doi.org/10.1093/nar/gku379openalex-snapshot

A multi-fingerprint browser for the ZINC database

inferred← citeshttps://doi.org/10.1111/cbdd.12155openalex-snapshot

Diversity Selection of Compounds Based on ‘Protein Affinity Fingerprints’ Improves Sampling of Bioactive Chemical Space

inferred← citeshttps://doi.org/10.1186/1758-2946-6-7openalex-snapshot

Molpher: a software framework for systematic chemical space exploration

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Cluster Based SVR-QSAR Modelling for HTS Records: An Implementation for Anticancer Leads Against Human Breast Cancer

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Comparative Metabolite Profiling of Antarctic and Korean Mosses: Insights into Adaptation Mechanisms of Antarctic Moss Species

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Focused Chemical Libraries – Design and Enrichment: An Example of Protein–Protein Interaction Chemical Space

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