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CAUTION: Popular “Benchmark” Data Sets Do Not Distinguish the Merits of 3D QSAR Methods

https://doi.org/10.1021/ci9000508
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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/cber.18940270364openalex-snapshot
Einfluss der Configuration auf die Wirkung der Enzyme
inferredcites →https://doi.org/10.1002/cem.858openalex-snapshot
Monte Carlo cross‐validation for selecting a model and estimating the prediction error in multivariate calibration
inferredcites →https://doi.org/10.1002/qsar.19930120104openalex-snapshot
Comparison of the Minimal Steric Difference (MTD) and Comparative Molecular Field Analysis (CoMFA) Methods for Analysis of Binding of Steroids to Carrier Proteins
inferredcites →https://doi.org/10.1007/978-0-387-21606-5openalex-snapshot
The Elements of Statistical Learning
inferredcites →https://doi.org/10.1016/0040-4039(95)00197-kopenalex-snapshot
Potent inhibition of glycogen phosphorylase by a spirohydantoin of glucopyranose: First pyranose analogues of hydantocidin
inferredcites →https://doi.org/10.1016/j.chemolab.2004.04.001openalex-snapshot
D-optimal onion designs in statistical molecular design
inferredcites →https://doi.org/10.1021/bi00500a005openalex-snapshot
Comparison of the binding of glucose and glucose 1-phosphate derivatives to T-state glycogen phosphorylase b
inferredcites →https://doi.org/10.1021/ci6004178openalex-snapshot
TMACC: Interpretable Correlation Descriptors for Quantitative Structure−Activity Relationships
inferredcites →https://doi.org/10.1021/ci800009uopenalex-snapshot
SAMFA: Simplifying Molecular Description for 3D-QSAR
inferredcites →https://doi.org/10.1021/ja00226a005openalex-snapshot
Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
inferredcites →https://doi.org/10.1021/jm010833fopenalex-snapshot
Statistical Molecular Design, Parallel Synthesis, and Biological Evaluation of a Library of Thrombin Inhibitors
inferredcites →https://doi.org/10.1021/jm0497141openalex-snapshot
A Comparison of Methods for Modeling Quantitative Structure−Activity Relationships
inferredcites →https://doi.org/10.1023/a:1017037831628openalex-snapshot
3D QSAR: current state, scope, and limitations
inferredcites →https://doi.org/10.1023/a:1017050508855openalex-snapshot
The CoMFA steroids as a benchmark dataset for development of 3D QSAR methods
inferredcites →https://doi.org/10.1039/9781847558879openalex-snapshot
Chemoinformatics Approaches to Virtual Screening
inferredcites →https://doi.org/10.1074/jbc.m705014200openalex-snapshot
Corticosteroid-binding Globulin, a Structural Basis for Steroid Transport and Proteinase-triggered Release
inferredcites →https://doi.org/10.1080/01621459.1984.10478083openalex-snapshot
Cross-Validation of Regression Models
inferredcites →https://doi.org/10.1080/01621459.1993.10476299openalex-snapshot
Linear Model Selection by Cross-Validation

What points at this work

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

inferred← citeshttps://doi.org/10.1002/bip.21531openalex-snapshot
Exploring the activity space of peptides binding to diverse SH3 domains using principal property descriptors derived from amino acid rotamers
inferred← citeshttps://doi.org/10.1002/minf.201100134openalex-snapshot
Comparative Occupancy Analysis (CoOAn) – A Straightforward and Directly Applicable 3D‐QSAR Formalism to Extract Molecular Features Obligatory for Designing Potent Leads
inferred← citeshttps://doi.org/10.1007/s10822-011-9519-9openalex-snapshot
Drug design for ever, from hype to hope
inferred← citeshttps://doi.org/10.1007/s10822-015-9893-9openalex-snapshot
Autocorrelation descriptor improvements for QSAR: 2DA_Sign and 3DA_Sign
inferred← citeshttps://doi.org/10.1016/j.compbiomed.2011.03.002openalex-snapshot
Modeling and prediction of peptide drift times in ion mobility spectrometry using sequence-based and structure-based approaches
inferred← citeshttps://doi.org/10.1016/s0079-6468(10)49004-9openalex-snapshot
Computational Analysis of Structure–Activity Relationships
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00753openalex-snapshot
Comparison of the Predictive Performance and Interpretability of Random Forest and Linear Models on Benchmark Data Sets
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00419openalex-snapshot
xMaP—An Interpretable Alignment-Free Four-Dimensional Quantitative Structure–Activity Relationship Technique Based on Molecular Surface Properties and Conformer Ensembles
inferred← citeshttps://doi.org/10.1021/ci200194wopenalex-snapshot
Identification of Alternative Binding Sites for Inhibitors of HIV-1 Ribonuclease H Through Comparative Analysis of Virtual Enrichment Studies
inferred← citeshttps://doi.org/10.2741/3788openalex-snapshot
Theoretical and computational approaches to ligand-based drug discovery
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