On the public citation graph

A Cluster-Based Strategy for Assessing the Overlap between Large Chemical Libraries and Its Application to a Recent Acquisition

0 signed · 64 inferred · view as graph

Inferred edges come from two machine sources: sweeps of open repository metadata (mostly SSRN and Zenodo), and a bulk OpenAlex citation snapshot. Every row below is labelled with the one it came from. Neither is a complete citation index — absence here is not evidence of absence.

Is this your work? Sign in with ORCID and put your name on the claims that are yours.
Claim with ORCID
Reference health. See whether every reference in this work resolves to a known work and none has been retracted — and get a dated CiteStamped badge you can embed.
See reference health

What this work says

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

inferredcites →https://doi.org/10.1002/0471224413openalex-snapshot
Reviews in Computational Chemistry
inferredcites →https://doi.org/10.1002/jcc.540050511openalex-snapshot
On the calculation of transition moments between states described in different orbital basis
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/10.1016/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/s1359-6446(03)02740-5openalex-snapshot
Chemical substructures in drug discovery
inferredcites →https://doi.org/10.1021/ci000150topenalex-snapshot
Comparison of the NCI Open Database with Seven Large Chemical Structural Databases
inferredcites →https://doi.org/10.1021/ci00057a005openalex-snapshot
SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
inferredcites →https://doi.org/10.1021/ci010366aopenalex-snapshot
Is There a Difference between Leads and Drugs? A Historical Perspective
inferredcites →https://doi.org/10.1021/ci0500029openalex-snapshot
A Hierarchical Clustering Approach for Large Compound Libraries
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/ci950169+openalex-snapshot
Stigmata: An Algorithm To Determine Structural Commonalities in Diverse Datasets
inferredcites →https://doi.org/10.1021/ci960463hopenalex-snapshot
Rapid Quantification of Molecular Diversity for Selective Database Acquisition
inferredcites →https://doi.org/10.1021/ci9702858openalex-snapshot
Experimental Designs for Selecting Molecules from Large Chemical Databases
inferredcites →https://doi.org/10.1021/ci990428lopenalex-snapshot
Bit-String Methods for Selective Compound Acquisition
inferredcites →https://doi.org/10.1021/ja00465a042openalex-snapshot
Structure elucidation with lanthanide-induced shifts. 2. Conformational analysis of cyclohexanecarbonitrile
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/10.1023/a:1007937308615openalex-snapshot
Database diversity assessment: New ideas, concepts, and tools
inferredcites →https://doi.org/10.1038/nrd1401openalex-snapshot
New Horizons in chemical space
inferredcites →https://doi.org/10.1038/nrd791openalex-snapshot
Combinatorial informatics in the post-genomics era
inferredcites →https://doi.org/10.1093/protein/9.11.1063openalex-snapshot
An automated approach for clustering an ensemble of NMR-derived protein structures into conformationally related subfamilies
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/10.1358/dof.1999.024.02.858618openalex-snapshot
Addressing the problem of molecular diversity
inferredcites →https://doi.org/10.2307/1573081openalex-snapshot
Pattern Classification and Scene Analysis

What points at this work

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

inferred← citeshttps://doi.org/10.1002/9780470567623.ch15openalex-snapshot
Dimensionality Reduction Techniques for Pharmaceutical Data Mining
inferred← citeshttps://doi.org/10.1002/9780470584170.ch2openalex-snapshot
High Throughput Screening Approach to Lead Discovery
inferred← citeshttps://doi.org/10.1002/aris.2009.1440430108openalex-snapshot
Similarity methods in chemoinformatics
inferred← citeshttps://doi.org/10.1002/chin.200709212openalex-snapshot
A Cluster‐Based Strategy for Assessing the Overlap Between Large Chemical Libraries and Its Application to a Recent Acquisition.
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.33openalex-snapshot
Diversity selection algorithms
inferred← citeshttps://doi.org/10.1002/widm.26openalex-snapshot
Similarity‐based data mining in files of two‐dimensional chemical structures using fingerprint measures of molecular resemblance
inferred← citeshttps://doi.org/10.1007/978-1-60761-839-3_10openalex-snapshot
The Scaffold Tree: An Efficient Navigation in the Scaffold Universe
inferred← citeshttps://doi.org/10.1007/978-3-030-05282-9_5openalex-snapshot
In Silico Structure-Based Prediction of Receptor–Ligand Binding Affinity: Current Progress and Challenges
inferred← citeshttps://doi.org/10.1007/978-981-97-3705-5_6openalex-snapshot
Explainable Artificial Intelligence in Drug Discovery
inferred← citeshttps://doi.org/10.1007/s10910-010-9745-8openalex-snapshot
Application of Shannon-like diversity measures to cell-based chemistry spaces
inferred← citeshttps://doi.org/10.1007/s40199-024-00548-5openalex-snapshot
Advances in artificial intelligence-based technologies for increasing the quality of medical products
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12303-0openalex-snapshot
European Lead Factory
inferred← citeshttps://doi.org/10.1016/j.ailsci.2023.100070openalex-snapshot
Conformal efficiency as a metric for comparative model assessment befitting federated learning
inferred← citeshttps://doi.org/10.1016/j.bmc.2012.03.010openalex-snapshot
Combining multiple classifications of chemical structures using consensus clustering
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.drudis.2011.04.005openalex-snapshot
Rendezvous in chemical space? Comparing the small molecule compound libraries of Bayer and Schering
inferred← citeshttps://doi.org/10.1016/j.drudis.2012.10.011openalex-snapshot
Big pharma screening collections: more of the same or unique libraries? The AstraZeneca–Bayer Pharma AG case
inferred← citeshttps://doi.org/10.1016/j.drudis.2014.08.014openalex-snapshot
The Joint European Compound Library: boosting precompetitive research
inferred← citeshttps://doi.org/10.1016/j.dsp.2015.08.010openalex-snapshot
PKOM: A tool for clustering, analysis and comparison of big chemical collections
inferred← citeshttps://doi.org/10.1016/j.ebiom.2019.08.027openalex-snapshot
Looking beyond the hype: Applied AI and machine learning in translational medicine
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c01378openalex-snapshot
Comparison of Combinatorial Fragment Spaces and Its Application to Ultralarge Make-on-Demand Compound Catalogs
inferred← citeshttps://doi.org/10.1021/ci2000083openalex-snapshot
Comparison of Combinatorial Clustering Methods on Pharmacological Data Sets Represented by Machine Learning-Selected Real Molecular Descriptors
inferred← citeshttps://doi.org/10.1021/ci200446yopenalex-snapshot
Library Enhancement through the Wisdom of Crowds
inferred← citeshttps://doi.org/10.1021/ci600541fopenalex-snapshot
Counting Clusters Using R-NN Curves
inferred← citeshttps://doi.org/10.1021/ci600565ropenalex-snapshot
Development of a Spectral Clustering Method for the Analysis of Molecular Data Sets
inferred← citeshttps://doi.org/10.1021/ci8000887openalex-snapshot
Toward an Improved Clustering of Large Data Sets Using Maximum Common Substructures and Topological Fingerprints
inferred← citeshttps://doi.org/10.1021/jm8016199openalex-snapshot
Novel Approach for Chemotype Hopping Based on Annotated Databases of Chemically Feasible Fragments and a Prospective Case Study: New Melanin Concentrating Hormone Antagonists
inferred← citeshttps://doi.org/10.1038/s41598-019-43125-6openalex-snapshot
Predicting protein-ligand interactions based on bow-pharmacological space and Bayesian additive regression trees
inferred← citeshttps://doi.org/10.1039/d0sc03115aopenalex-snapshot
Neuraldecipher – reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structures
inferred← citeshttps://doi.org/10.1080/17460441.2021.1909567openalex-snapshot
Artificial intelligence in drug discovery: recent advances and future perspectives
inferred← citeshttps://doi.org/10.1093/nar/gku1212openalex-snapshot
CFam: a chemical families database based on iterative selection of functional seeds and seed-directed compound clustering
inferred← citeshttps://doi.org/10.1186/1758-2946-1-10openalex-snapshot
Quantitative assessment of the expanding complementarity between public and commercial databases of bioactive compounds
inferred← citeshttps://doi.org/10.1186/s13321-021-00576-2openalex-snapshot
Splitting chemical structure data sets for federated privacy-preserving machine learning
inferred← citeshttps://doi.org/10.12982/cmujns.2013.0013openalex-snapshot
K-means Clustering and Hierarchical Cluster Analysis Coupled with Linear Discriminant Analysis to Classify Signals in Osmotic Fragility Test for Thalassemia Screening
inferred← citeshttps://doi.org/10.2174/156802607782194761openalex-snapshot
Complementarity Between Public and Commercial Databases: New Opportunities in Medicinal Chemistry Informatics
inferred← citeshttps://doi.org/10.33774/chemrxiv-2021-xd440-v2openalex-snapshot
Splitting chemical structure data sets for federated privacy-preserving machine learning
inferred← citeshttps://doi.org/10.33774/chemrxiv-2021-xd440-v3openalex-snapshot
Splitting chemical structure data sets for federated privacy-preserving machine learning
inferred← citeshttps://doi.org/10.3390/a1020183openalex-snapshot
Hierarchical Clustering of Large Databases and Classification of Antibiotics at High Noise Levels
Editorial review for independent work. ICSAC — the Institute for Complexity Science and Advanced Computing — runs a structured editorial panel for researchers publishing outside journals, and publishes on CiteStamp rails. Submission is free and goes through ORCID: icsacinstitute.org/submit.