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Kernel-Based Partial Least Squares: Application to Fingerprint-Based QSAR with Model Visualization

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

inferredcites →https://doi.org/10.1002/(sici)1521-3838(199806)17:03<224::aid-qsar224>3.0.co;2-6openalex-snapshot
Holographic QSAR of Benzodiazepines
inferredcites →https://doi.org/10.1007/bf00125508openalex-snapshot
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inferredcites →https://doi.org/10.1007/bf00994018openalex-snapshot
Support-Vector Networks
inferredcites →https://doi.org/10.1007/s10822-006-9087-6openalex-snapshot
PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results
inferredcites →https://doi.org/10.1016/0377-2217(85)90321-2openalex-snapshot
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inferredcites →https://doi.org/10.1016/j.bmc.2012.03.037openalex-snapshot
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inferredcites →https://doi.org/10.1016/j.bmcl.2005.01.023openalex-snapshot
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inferredcites →https://doi.org/10.1016/j.jmgm.2010.05.008openalex-snapshot
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inferredcites →https://doi.org/10.1016/s0960-894x(01)00029-4openalex-snapshot
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inferredcites →https://doi.org/10.1016/s0960-894x(03)00732-7openalex-snapshot
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inferredcites →https://doi.org/10.1021/ci049782wopenalex-snapshot
Similarity to Molecules in the Training Set Is a Good Discriminator for Prediction Accuracy in QSAR
inferredcites →https://doi.org/10.1021/ci0500381openalex-snapshot
A Stepwise Approach for Defining the Applicability Domain of SAR and QSAR Models
inferredcites →https://doi.org/10.1021/ci100062nopenalex-snapshot
Large-Scale Systematic Analysis of 2D Fingerprint Methods and Parameters to Improve Virtual Screening Enrichments
inferredcites →https://doi.org/10.1021/ci800151mopenalex-snapshot
Critical Assessment of QSAR Models of Environmental Toxicity against Tetrahymena pyriformis: Focusing on Applicability Domain and Overfitting by Variable Selection
inferredcites →https://doi.org/10.1021/ci9501047openalex-snapshot
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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/ci970437zopenalex-snapshot
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inferredcites →https://doi.org/10.1021/ci980093sopenalex-snapshot
Four-Dimensional Quantitative Structure−Activity Relationship Analysis of a Series of Interphenylene 7-Oxabicycloheptane Oxazole Thromboxane A2 Receptor Antagonists
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inferredcites →https://doi.org/10.1021/jm00050a010openalex-snapshot
Molecular Similarity Indices in a Comparative Analysis (CoMSIA) of Drug Molecules to Correlate and Predict Their Biological Activity
inferredcites →https://doi.org/10.1021/jm010117dopenalex-snapshot
Oxindole-Based Inhibitors of Cyclin-Dependent Kinase 2 (CDK2): Design, Synthesis, Enzymatic Activities, and X-ray Crystallographic Analysis
inferredcites →https://doi.org/10.1021/jm0601001openalex-snapshot
Discovery and Optimization of Anthranilic Acid Sulfonamides as Inhibitors of Methionine Aminopeptidase-2: A Structural Basis for the Reduction of Albumin Binding
inferredcites →https://doi.org/10.1021/jm061182wopenalex-snapshot
Highly Potent Inhibitors of Methionine Aminopeptidase-2 Based on a 1,2,4-Triazole Pharmacophore
inferredcites →https://doi.org/10.1021/jm061247vopenalex-snapshot
Structure-Based Design, Synthesis, and Biological Evaluation of Potent and Selective Macrocyclic Checkpoint Kinase 1 Inhibitors
inferredcites →https://doi.org/10.1021/jm701018hopenalex-snapshot
4,5-Diarylisoxazole Hsp90 Chaperone Inhibitors: Potential Therapeutic Agents for the Treatment of Cancer
inferredcites →https://doi.org/10.1021/jm800799qopenalex-snapshot
Indazole-Based Liver X Receptor (LXR) Modulators with Maintained Atherosclerotic Lesion Reduction Activity but Diminished Stimulation of Hepatic Triglyceride Synthesis
inferredcites →https://doi.org/10.1021/jm990040hopenalex-snapshot
Design and Structure−Activity Relationships of Potent and Selective Inhibitors of Blood Coagulation Factor Xa
inferredcites →https://doi.org/10.1023/a:1008061017938openalex-snapshot
Investigation of classification methods for the prediction of activity in diverse chemical libraries
inferredcites →https://doi.org/10.1111/j.1751-5823.2001.tb00465.xopenalex-snapshot
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inferredcites →https://doi.org/10.1137/0905052openalex-snapshot
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inferredcites →https://doi.org/10.1177/026119290503300510openalex-snapshot
An Approach to Determining Applicability Domains for QSAR Group Contribution Models: An Analysis of SRC KOWWIN
inferredcites →https://doi.org/10.2307/2347476openalex-snapshot
Multivariate Analysis-Methods and Applications.
inferredcites →https://doi.org/10.5555/944790.944806openalex-snapshot
Kernel partial least squares regression in reproducing kernel hilbert space
inferredcites →https://doi.org/10.7551/mitpress/1130.003.0006openalex-snapshot
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Incoming claims: where this work appears in other papers’ reference lists and arguments.

inferred← citeshttps://doi.org/10.1002/adts.202100590openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/chem.202401955openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00044-017-1890-1openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00044-018-2250-5openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s10822-017-0039-0openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s11030-021-10264-wopenalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s11783-025-2023-6openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s40203-021-00084-zopenalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s42452-022-04968-3openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s44371-026-00663-zopenalex-snapshot
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inferred← citeshttps://doi.org/10.1016/b978-0-323-88457-0.00011-4openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmcl.2015.04.027openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.ejps.2019.105208openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.ijggc.2016.02.023openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jcat.2024.115766openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jmgm.2018.04.001openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.molstruc.2019.01.089openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.molstruc.2021.130571openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.132515openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.proci.2024.105630openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.sciaf.2024.e02483openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.surg.2019.10.008openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.tiv.2015.05.017openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.watres.2024.121235openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.analchem.6b02075openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.chemmater.1c02871openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.est.4c11346openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.5c00345openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00290openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00371openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00450openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00753openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00274openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00825openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jmedchem.2c01894openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acsnano.2c00301openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acsomega.2c07934openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ci500075qopenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/c5cp04624fopenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/c5ra10729fopenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/c5ta00625bopenalex-snapshot
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inferred← citeshttps://doi.org/10.1080/07391102.2014.969772openalex-snapshot
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inferred← citeshttps://doi.org/10.1080/1062936x.2015.1039576openalex-snapshot
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inferred← citeshttps://doi.org/10.2174/1570180817999200414155403openalex-snapshot
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inferred← citeshttps://doi.org/10.4155/fmc-2016-0093openalex-snapshot
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