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Evaluation of Quantitative Structure−Activity Relationship Modeling Strategies: Local and Global Models
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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.200630020openalex-snapshot
Assessing Applicability Domains of Toxicological QSARs: Definition, Confidence in Predicted Values, and the Role of Mechanisms of Action
inferredcites →https://doi.org/10.1006/jcph.1994.1114openalex-snapshot
A Fourth-Order Accurate Method for the Incompressible Navier-Stokes Equations on Overlapping Grids
inferredcites →https://doi.org/10.1007/978-3-540-30116-5_58openalex-snapshot
Orange: From Experimental Machine Learning to Interactive Data Mining
inferredcites →https://doi.org/10.1007/s10822-006-9095-6openalex-snapshot
Development, interpretation and temporal evaluation of a global QSAR of hERG electrophysiology screening data
inferredcites →https://doi.org/10.1016/j.drudis.2006.06.013openalex-snapshot
Can we estimate the accuracy of ADME–Tox predictions?
inferredcites →https://doi.org/10.1016/s1093-3263(00)00068-1openalex-snapshot
A widely applicable set of descriptors
inferredcites →https://doi.org/10.1021/ci060064eopenalex-snapshot
Local Lazy Regression: Making Use of the Neighborhood to Improve QSAR Predictions
inferredcites →https://doi.org/10.1021/ci060132xopenalex-snapshot
A Novel Automated Lazy Learning QSAR (ALL-QSAR) Approach: Method Development, Applications, and Virtual Screening of Chemical Databases Using Validated ALL-QSAR Models
inferredcites →https://doi.org/10.1021/ci600299jopenalex-snapshot
Local and Global Quantitative Structure−Activity Relationship Modeling and Prediction for the Baseline Toxicity
inferredcites →https://doi.org/10.1021/ci9002206openalex-snapshot
Interpretation of Nonlinear QSAR Models Applied to Ames Mutagenicity Data
inferredcites →https://doi.org/10.1021/jm020155copenalex-snapshot
Do Structurally Similar Molecules Have Similar Biological Activity?
inferredcites →https://doi.org/10.1021/jm040835aopenalex-snapshot
Derivation and Validation of Toxicophores for Mutagenicity Prediction
inferredcites →https://doi.org/10.1073/pnas.70.3.782openalex-snapshot
An Improved Bacterial Test System for the Detection and Classification of Mutagens and Carcinogens
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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CHEMOINFORMATICS AND BEYOND
inferred← citeshttps://doi.org/10.1002/9781118763070.ch3openalex-snapshot
QSAR modeling: prediction of biological activity from chemical structure
inferred← citeshttps://doi.org/10.1002/cmdc.201700677openalex-snapshot
Chemogenomic Active Learning's Domain of Applicability on Small, Sparse qHTS Matrices: A Study Using Cytochrome P450 and Nuclear Hormone Receptor Families
inferred← citeshttps://doi.org/10.1002/minf.201100107openalex-snapshot
Automated QSAR with a Hierarchy of Global and Local Models
inferred← citeshttps://doi.org/10.1007/978-3-319-56850-8_9openalex-snapshot
QSAR/QSPR Modeling in the Design of Drug Candidates with Balanced Pharmacodynamic and Pharmacokinetic Properties
inferred← citeshttps://doi.org/10.1007/s00204-015-1618-2openalex-snapshot
Toward a unifying strategy for the structure-based prediction of toxicological endpoints
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12348-0openalex-snapshot
Quantitative Structure–Activity Relationships
inferred← citeshttps://doi.org/10.1016/b978-0-12-801238-3.11532-6openalex-snapshot
In Silico ADME Modeling
inferred← citeshttps://doi.org/10.1016/j.chemolab.2015.10.007openalex-snapshot
Enhanced replacement method integration with genetic algorithms populations in QSAR and QSPR theories
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Activity cliffs in drug discovery: Dr Jekyll or Mr Hyde?
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Recent advances in computational modelling, artificial intelligence, and in silico strategies for predicting adverse effects in skincare safety: A critical review
inferred← citeshttps://doi.org/10.1016/j.molliq.2017.02.025openalex-snapshot
Global versus local QSAR models for predicting ionic liquids toxicity against IPC-81 leukemia rat cell line: The predictive ability
inferred← citeshttps://doi.org/10.1021/acs.molpharmaceut.2c00962openalex-snapshot
Systematic Evaluation of Local and Global Machine Learning Models for the Prediction of ADME Properties
inferred← citeshttps://doi.org/10.1021/ci200079bopenalex-snapshot
Advances in the Replacement and Enhanced Replacement Method in QSAR and QSPR Theories
inferred← citeshttps://doi.org/10.1021/ci500084wopenalex-snapshot
Global Quantitative Structure–Activity Relationship Models vs Selected Local Models as Predictors of Off-Target Activities for Project Compounds
inferred← citeshttps://doi.org/10.1039/c6gc01836jopenalex-snapshot
QSAR models of human data can enrich or replace LLNA testing for human skin sensitization
inferred← citeshttps://doi.org/10.1039/c7em00034kopenalex-snapshot
A review of quantitative structure–property relationships for the fate of ionizable organic chemicals in water matrices and identification of knowledge gaps
inferred← citeshttps://doi.org/10.1080/10408444.2018.1528207openalex-snapshot
Computational approaches for skin sensitization prediction
inferred← citeshttps://doi.org/10.1080/1062936x.2012.762426openalex-snapshot
Comparative analysis of local and consensus quantitative structure-activity relationship approaches for the prediction of bioconcentration factor
inferred← citeshttps://doi.org/10.1080/17460441.2018.1496079openalex-snapshot
Challenges with multi-objective QSAR in drug discovery
inferred← citeshttps://doi.org/10.1093/toxsci/kfy111openalex-snapshot
Assessing Deep and Shallow Learning Methods for Quantitative Prediction of Acute Chemical Toxicity
inferred← citeshttps://doi.org/10.1109/icsmc.2011.6083922openalex-snapshot
Locally induced predictive models
inferred← citeshttps://doi.org/10.26434/chemrxiv-2023-fxlxgopenalex-snapshot
iSIM: Instant Similarity
inferred← citeshttps://doi.org/10.3390/molecules31173116openalex-snapshot
Prediction of Ocular Toxicity of Prostaglandin F2α Analogs Based on Local Computational Models: Superiority over Global Models and Experimental Validation
inferred← citeshttps://doi.org/10.4018/ijqspr.2021010101openalex-snapshot
The Position of ADME Predictions in Multi-Objective QSAR
inferred← citeshttps://doi.org/10.4155/fmc-2016-0070openalex-snapshot
Automatically Updating Predictive Modeling Workflows Support Decision-Making in Drug Design
inferred← citeshttps://doi.org/10.4155/fmc.15.51openalex-snapshot
Activity and Property Landscape Modeling is at the Interface of Chemoinformatics and Medicinal Chemistry
inferred← citeshttps://doi.org/10.70675/a6af77b4z321dz4ab5z8b89zb2a887c44ddcopenalex-snapshot
Evaluation of the use of public toxicological data for chemical hazard prediction through computational methods
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