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A Novel Automated Lazy Learning QSAR (ALL-QSAR) Approach: Method Development, Applications, and Virtual Screening of Chemical Databases Using Validated ALL-QSAR 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/ciuz.19860200605openalex-snapshot
Quantitative Beziehungen zwischen chemischer Struktur und biologischer Aktivität
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Synthesis of [N‐C3H3]‐trans‐(1R,3S)‐(−)‐1‐Phenyl‐3‐N,N‐dimethylamino‐1,2,3,4‐tetrahydronaphthalene (H2‐PAT)
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Approaches to Measure Chemical Similarity – a Review
inferredcites →https://doi.org/10.1002/qsar.200390007openalex-snapshot
The Importance of Being Earnest: Validation is the Absolute Essential for Successful Application and Interpretation of QSPR Models
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Lazy structure-activity relationships (lazar) for the prediction of rodent carcinogenicity and Salmonella mutagenicity
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Molecular Connectivity in Chemistry and Drug Research
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Comparative assessment of methods to develop QSARs for the prediction of the toxicity of phenols to Tetrahymena pyriformis
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Anticonvulsant properties of various acetylhydrazones, oxamoylhydrazones and semicarbazones derived from aromatic and unsaturated carbonyl compounds
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Chemoinformatics – similarity and diversity in chemical libraries
inferredcites →https://doi.org/10.1016/s1093-3263(01)00097-3openalex-snapshot
Issues in representation of molecular structure
inferredcites →https://doi.org/10.1021/ci034203topenalex-snapshot
Combinatorial QSAR of Ambergris Fragrance Compounds
inferredcites →https://doi.org/10.1021/ci034248uopenalex-snapshot
An Accurate QSPR Study of O−H Bond Dissociation Energy in Substituted Phenols Based on Support Vector Machines
inferredcites →https://doi.org/10.1021/ci049965iopenalex-snapshot
Comparative Study of QSAR/QSPR Correlations Using Support Vector Machines, Radial Basis Function Neural Networks, and Multiple Linear Regression
inferredcites →https://doi.org/10.1021/ci050065ropenalex-snapshot
Chemometric Analysis of Ligand Receptor Complementarity: Identifying Complementary Ligands Based on Receptor Information (CoLiBRI)
inferredcites →https://doi.org/10.1021/ci980033mopenalex-snapshot
Novel Variable Selection Quantitative Structure−Property Relationship Approach Based on the k -Nearest-Neighbor Principle
inferredcites →https://doi.org/10.1021/cr0000067openalex-snapshot
Chem-Bioinformatics and QSAR: A Review of QSAR Lacking Positive Hydrophobic Terms
inferredcites →https://doi.org/10.1021/ja00901a033openalex-snapshot
The Correlation of Biological Activity of Plant Growth Regulators and Chloromycetin Derivatives with Hammett Constants and Partition Coefficients
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Isolation, Configuration, and Synthesis of Natural cis- and trans-3-Hydroxyprolines
inferredcites →https://doi.org/10.1021/jm00051a008openalex-snapshot
Synthesis and Molecular Modeling of 1-Phenyl-1,2,3,4-tetrahydroisoquinolines and Related 5,6,8,9-Tetrahydro-13bH-dibenzo[a,h]quinolizines as D1 Dopamine Antagonists
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Confidence interval estimators for parameters associated with quantitative structure-activity relationships
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Quantitative structure-selectivity relationships. Comparison of the inhibition of Escherichia coli and bovine liver dihydrofolate reductase by 5-(substituted benzyl)-2,4-diaminopyrimidines
inferredcites →https://doi.org/10.1021/jm00246a025openalex-snapshot
Molecular connectivity. 4. Relations to biological activities
inferredcites →https://doi.org/10.1021/jm030584qopenalex-snapshot
Application of Predictive QSAR Models to Database Mining: Identification and Experimental Validation of Novel Anticonvulsant Compounds
inferredcites →https://doi.org/10.1021/jm049116mopenalex-snapshot
Application of Validated QSAR Models of D1Dopaminergic Antagonists for Database Mining
inferredcites →https://doi.org/10.1021/jm050260xopenalex-snapshot
Development of Quantitative Structure−Binding Affinity Relationship Models Based on Novel Geometrical Chemical Descriptors of the Protein−Ligand Interfaces
inferredcites →https://doi.org/10.1021/jm9603025openalex-snapshot
(Aryloxy)aryl Semicarbazones and Related Compounds: A Novel Class of Anticonvulsant Agents Possessing High Activity in the Maximal Electroshock Screen
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A Review and Empirical Evaluation of Feature Weighting Methods for a Class of Lazy Learning Algorithms
inferredcites →https://doi.org/10.1023/a:1025386326946openalex-snapshot
Rational selection of training and test sets for the development of validated QSAR models
inferredcites →https://doi.org/10.1023/a:1026076312419openalex-snapshot
Relational Case-based Reasoning for Carcinogenic Activity Prediction
inferredcites →https://doi.org/10.1080/10629369608031710openalex-snapshot
A Novel QSAR Approach for Estimating Toxicity of Phenols
inferredcites →https://doi.org/10.1109/cdc.1988.194418openalex-snapshot
Using Associative Content-Addressable Memories to Control Robots
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Intelligent Engineering Systems through Artificial Neural Networks
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HIV-1 Protease Inhibitors: A Comparative QSAR Analysis
inferredcites →https://doi.org/10.2307/2683591openalex-snapshot
LOWESS: A Program for Smoothing Scatterplots by Robust Locally Weighted Regression
inferredcites →https://doi.org/10.5860/choice.33-1586openalex-snapshot
Methods of multivariate analysis
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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inferred← citeshttps://doi.org/10.1002/0471266949.bmc002.pub3openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9780470567623.ch5openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/minf.201400144openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/minf.201700076openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/pmic.200700788openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-94-007-6169-8_57-1openalex-snapshot
Open-Source Chemoinformatics Software
inferred← citeshttps://doi.org/10.1007/978-94-007-6169-8_57-2openalex-snapshot
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QSAR studies on estimation of monoamine oxidase-A inhibitory activity using topological descriptors
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3D-QSAR analysis of anilinoquinoline inhibitors of colony stimulating factor-1 kinase (cFMS): implementation of field-based molecular alignment
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3D-QSAR analysis of benzimidazole inhibitors of interleukin-2 inducible T cell kinase (ITK) considering receptor flexibility and water importance for molecular alignment
inferred← citeshttps://doi.org/10.1007/s00044-014-1195-6openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.arabjc.2016.09.019openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmc.2009.08.022openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.chemolab.2013.02.003openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.chemolab.2016.01.006openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2018.01.008openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2018.11.007openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.compbiomed.2019.05.023openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.compbiomed.2025.110695openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.dib.2017.02.009openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.ejmech.2008.02.041openalex-snapshot
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QSAR model for pesticide toxicity in bioluminescent Vibrio qinghaiensis sp.-Q67
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Improving the drug discovery process by using multiple classifier systems
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A further development of the QNAR model to predict the cellular uptake of nanoparticles by pancreatic cancer cells
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inferred← citeshttps://doi.org/10.1016/j.ipha.2024.03.001openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jhazmat.2019.121380openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jics.2022.100672openalex-snapshot
Automated QSPR modeling and data curation of physicochemical properties using KNIME platform: Prediction of partition coefficients
inferred← citeshttps://doi.org/10.1016/j.jmgm.2010.07.005openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jmgm.2012.11.011openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jmgm.2015.03.005openalex-snapshot
Aldose reductase inhibitors for diabetic complications: Receptor induced atom-based 3D-QSAR analysis, synthesis and biological evaluation
inferred← citeshttps://doi.org/10.1016/j.jmgm.2018.04.001openalex-snapshot
Computational approach for generating robust models for discovering novel molecules as Cyclin Dependent Kinase 4 inhibitors
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Machine learning decision tree-based models for predicting the antibacterial activity of Lamiaceae essential oils against Staphylococcus aureus
inferred← citeshttps://doi.org/10.1016/j.jtbi.2010.03.042openalex-snapshot
Global and local prediction of protein folding rates based on sequence autocorrelation information
inferred← citeshttps://doi.org/10.1016/j.jtice.2018.06.017openalex-snapshot
Molecular modelling studies of tricyclic triazinone analogues as potential PKC-θ inhibitors through combined QSAR, molecular docking and molecular dynamics simulations techniques
inferred← citeshttps://doi.org/10.1016/j.molliq.2020.112585openalex-snapshot
In silico prediction of binding capacity and interaction forces of organic compounds with α- and β-cyclodextrins
inferred← citeshttps://doi.org/10.1016/j.molliq.2020.113871openalex-snapshot
Relatively high-Seebeck thermoelectric cells containing ionic liquids supplemented by cobalt redox couple
inferred← citeshttps://doi.org/10.1016/j.molstruc.2013.03.062openalex-snapshot
Combined 3D-QSAR modeling and molecular docking study on azacycles CCR5 antagonists
inferred← citeshttps://doi.org/10.1016/j.molstruc.2015.05.039openalex-snapshot
Combining radial basis function neural network with genetic algorithm to QSPR modeling of adsorption on multi-walled carbon nanotubes surface
inferred← citeshttps://doi.org/10.1016/j.molstruc.2016.03.073openalex-snapshot
3D-QSAR and molecular docking studies on designing inhibitors of the hepatitis C virus NS5B polymerase
inferred← citeshttps://doi.org/10.1016/j.molstruc.2019.01.089openalex-snapshot
Cyclin dependent kinase 4 inhibitory activity of Thieno[2,3-d] pyrimidin-4-ylhydrazones – Multiple QSAR and docking studies
inferred← citeshttps://doi.org/10.1016/j.molstruc.2019.05.002openalex-snapshot
In silico rational design and virtual screening of antixoidant tripeptides based on 3D-QSAR modeling
inferred← citeshttps://doi.org/10.1016/j.molstruc.2019.126872openalex-snapshot
Combined structure- and ligand-based virtual screening aiding discovery of selenoglycolicamides as potential multitarget agents against Leishmania species
inferred← citeshttps://doi.org/10.1016/j.molstruc.2020.127732openalex-snapshot
Machine learning prediction of the potential pesticide applicability of three dihydroquinoline derivatives: Syntheses, crystal structures and physical properties
inferred← citeshttps://doi.org/10.1016/j.molstruc.2020.129142openalex-snapshot
Evaluation of Amaryllidaceae alkaloids as inhibitors of human acetylcholinesterase by QSAR analysis and molecular docking
inferred← citeshttps://doi.org/10.1016/j.mtcomm.2020.101583openalex-snapshot
Investigation of inhibitory activity of monoamine oxidase A with 4D-QSAR using Fukui indices identifier
inferred← citeshttps://doi.org/10.1016/j.scitotenv.2024.174739openalex-snapshot
Derivation of water quality criteria for paraquat, bisphenol A and carbamazepine using quantitative structure-activity relationship and species sensitivity distribution (QSAR-SSD)
inferred← citeshttps://doi.org/10.1016/j.snb.2009.02.042openalex-snapshot
Prediction of relative sensitivity of the olfactory and nasal trigeminal chemosensory systems for a series of the volatile organic compounds based on local lazy regression method
inferred← citeshttps://doi.org/10.1016/j.talanta.2022.123861openalex-snapshot
Development of quantitative structure-retention relationship models to improve the identification of leachables in food packaging using non-targeted analysis
inferred← citeshttps://doi.org/10.1016/j.tiv.2019.01.004openalex-snapshot
Prediction of the skin sensitising potential and potency of compounds via mechanism-based binary and ternary classification models
inferred← citeshttps://doi.org/10.1016/j.tox.2017.06.003openalex-snapshot
Predicting drug-induced liver injury: The importance of data curation
inferred← citeshttps://doi.org/10.1016/j.toxlet.2017.03.023openalex-snapshot
Hybrid optimal descriptors as a tool to predict skin sensitization in accordance to OECD principles
inferred← citeshttps://doi.org/10.1016/j.toxlet.2025.03.008openalex-snapshot
Using explainable machine learning to predict the irritation and corrosivity of chemicals on eyes and skin
inferred← citeshttps://doi.org/10.1016/j.yrtph.2021.105089openalex-snapshot
RespiraTox – Development of a QSAR model to predict human respiratory irritants
inferred← citeshttps://doi.org/10.1021/acs.jafc.2c00237openalex-snapshot
Dietary Inhibitors of CYP3A4 Are Revealed Using Virtual Screening by Using a New Deep-Learning Classifier
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00678openalex-snapshot
Nearest Neighbor Gaussian Process for Quantitative Structure–Activity Relationships
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c00645openalex-snapshot
A Combined Ligand- and Structure-Based Virtual Screening To Identify Novel NaV1.2 Blockers: In Vitro Patch Clamp Validation and In Vivo Anticonvulsant Activity
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00518openalex-snapshot
Predicting Drug-Induced Cholestasis with the Help of Hepatic Transporters—An in Silico Modeling Approach
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00150openalex-snapshot
The Catch-22 of Predicting hERG Blockade Using Publicly Accessible Bioactivity Data
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00551openalex-snapshot
In Silico Prediction of Endocrine Disrupting Chemicals Using Single-Label and Multilabel Models
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5b02038openalex-snapshot
Discovery of New Anti-Schistosomal Hits by Integration of QSAR-Based Virtual Screening and High Content Screening
inferred← citeshttps://doi.org/10.1021/acs.molpharmaceut.0c00326openalex-snapshot
Comparing Machine Learning Algorithms for Predicting Drug-Induced Liver Injury (DILI)
inferred← citeshttps://doi.org/10.1021/acs.molpharmaceut.2c00029openalex-snapshot
Machine Learning Study of Metabolic NetworksvsChEMBL Data of Antibacterial Compounds
inferred← citeshttps://doi.org/10.1021/acscentsci.6b00219openalex-snapshot
Neural Networks for the Prediction of Organic Chemistry Reactions
inferred← citeshttps://doi.org/10.1021/acssuschemeng.3c07038openalex-snapshot
Enhanced Deep-Learning Model for Carbon Footprints of Chemicals
inferred← citeshttps://doi.org/10.1021/ci2000727openalex-snapshot
Scoring and Lessons Learned with the CSAR Benchmark Using an Improved Iterative Knowledge-Based Scoring Function
inferred← citeshttps://doi.org/10.1021/ci200123yopenalex-snapshot
Statistical Analysis and Compound Selection of Combinatorial Libraries for Soluble Epoxide Hydrolase
inferred← citeshttps://doi.org/10.1021/ci200271dopenalex-snapshot
A Critical Assessment of Combined Ligand- and Structure-Based Approaches to hERG Channel Blocker Modeling
inferred← citeshttps://doi.org/10.1021/ci200579fopenalex-snapshot
Molecular Modeling on Pyrimidine-Urea Inhibitors of TNF-α Production: An Integrated Approach Using a Combination of Molecular Docking, Classification Techniques, and 3D-QSAR CoMSIA
inferred← citeshttps://doi.org/10.1021/ci300146hopenalex-snapshot
GA(M)E-QSAR: A Novel, Fully Automatic Genetic-Algorithm-(Meta)-Ensembles Approach for Binary Classification in Ligand-Based Drug Design
inferred← citeshttps://doi.org/10.1021/ci300421nopenalex-snapshot
Discovery of Novel Antimalarial Compounds Enabled by QSAR-Based Virtual Screening
inferred← citeshttps://doi.org/10.1021/ci400692nopenalex-snapshot
Calculation of Aqueous Solubility of Crystalline Un-Ionized Organic Chemicals and Drugs Based on Structural Similarity and Physicochemical Descriptors
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/10.1021/ci7000633openalex-snapshot
Gaussian Processes: A Method for Automatic QSAR Modeling of ADME Properties
inferred← citeshttps://doi.org/10.1021/ci700404copenalex-snapshot
Combinatorial QSAR Modeling of Specificity and Subtype Selectivity of Ligands Binding to Serotonin Receptors 5HT1E and 5HT1F
inferred← citeshttps://doi.org/10.1021/ci800366fopenalex-snapshot
Novel Inhibitors of Human Histone Deacetylase (HDAC) Identified by QSAR Modeling of Known Inhibitors, Virtual Screening, and Experimental Validation
inferred← citeshttps://doi.org/10.1021/ci900471eopenalex-snapshot
Evaluation of Quantitative Structure−Activity Relationship Modeling Strategies: Local and Global Models
inferred← citeshttps://doi.org/10.1021/jm8013772openalex-snapshot
Discovery of Geranylgeranyltransferase-I Inhibitors with Novel Scaffolds by the Means of Quantitative Structure−Activity Relationship Modeling, Virtual Screening, and Experimental Validation
inferred← citeshttps://doi.org/10.1021/mp700119eopenalex-snapshot
Understanding Tubulin/Microtubule−Taxane Interactions: A Quantitative Structure–Activity Relationship Study
inferred← citeshttps://doi.org/10.1021/mp8000149openalex-snapshot
Combating the Threat of Anthrax: A Quantitative Structure−Activity Relationship Approach
inferred← citeshttps://doi.org/10.1021/mp800138wopenalex-snapshot
Overcoming Tumor Drug Resistance with C2-Modified 10-Deacetyl-7-propionyl Cephalomannines: A QSAR Study
inferred← citeshttps://doi.org/10.1038/srep33534openalex-snapshot
Comprehensive Modeling and Discovery of Mebendazole as a Novel TRAF2- and NCK-interacting Kinase Inhibitor
inferred← citeshttps://doi.org/10.1039/9781847558879-00295openalex-snapshot
Integrated Chemo- and Bioinformatics Approaches to Virtual Screening
inferred← citeshttps://doi.org/10.1039/c4ra07756copenalex-snapshot
Enalos InSilicoNano platform: an online decision support tool for the design and virtual screening of nanoparticles
inferred← citeshttps://doi.org/10.1039/c6ra02772eopenalex-snapshot
NPred: QSAR classification model for identifying plant based naturally occurring anti-cancerous inhibitors
inferred← citeshttps://doi.org/10.1039/c6ra20277bopenalex-snapshot
Study of novel pyrazolo[3,4-d]pyrimidine derivatives as selective TgCDPK1 inhibitors: molecular docking, structure-based 3D-QSAR and molecular dynamics simulation
inferred← citeshttps://doi.org/10.1039/c7en00102aopenalex-snapshot
Development of valuable predictive read-across models based on “real-life” (sparse) nanotoxicity data
inferred← citeshttps://doi.org/10.1039/c7md00229gopenalex-snapshot
Integrating docking scores and key interaction profiles to improve the accuracy of molecular docking: towards novel B-Raf V600E inhibitors
inferred← citeshttps://doi.org/10.1039/c8na00142aopenalex-snapshot
A safe-by-design tool for functionalised nanomaterials through the Enalos Nanoinformatics Cloud platform
inferred← citeshttps://doi.org/10.1039/d1en00967bopenalex-snapshot
Towards rational nanomaterial design by predicting drug–nanoparticle system interaction vs. bacterial metabolic networks
inferred← citeshttps://doi.org/10.1039/d5dd00173kopenalex-snapshot
Mapping sleep-promoting volatiles in aromatic plants with machine learning: a comprehensive survey of 2300 molecules
inferred← citeshttps://doi.org/10.1039/d5en00897bopenalex-snapshot
Rigorous data curation, enrichment and meta-analysis enable autoML prediction of plant length responses to nanoparticles powered by the Enalos Cloud platform
inferred← citeshttps://doi.org/10.1039/d6ra05786aopenalex-snapshot
From QSAR to deep learning: an interpretable comprehensive pipeline with a read-across approach for mutagenicity prediction via the Enalos Cloud Platform
inferred← citeshttps://doi.org/10.1063/1.3474502openalex-snapshot
Alchemical derivatives of reaction energetics
inferred← citeshttps://doi.org/10.1080/07391102.2014.908142openalex-snapshot
Development of pharmacophore similarity-based quantitative activity hypothesis and its applicability domain: applied on a diverse data-set of HIV-1 integrase inhibitors
inferred← citeshttps://doi.org/10.1080/07391102.2016.1220870openalex-snapshot
Computational strategies to explore antimalarial thiazine alkaloid lead compounds based on an Australian marine sponge Plakortis Lita
inferred← citeshttps://doi.org/10.1080/07391102.2019.1590244openalex-snapshot
Design of novel dopamine D2 and serotonin 5-HT2A receptors dual antagonists toward schizophrenia: An integrated study with QSAR, molecular docking, virtual screening and molecular dynamics simulations
inferred← citeshttps://doi.org/10.1080/07391102.2023.2248255openalex-snapshot
General structure-activity/selectivity relationship patterns for the inhibitors of the chemokine receptors (CCR1/CCR2/CCR4/CCR5) with application for virtual screening of PubChem database
inferred← citeshttps://doi.org/10.1080/07391102.2023.2266502openalex-snapshot
Identification of novel curcumin derivatives against pancreatic cancer: a comprehensive approach integrating 3D-QSAR pharmacophore modeling, virtual screening, and molecular dynamics simulations
inferred← citeshttps://doi.org/10.1080/07391102.2024.2310778openalex-snapshot
Insights into the inhibitory potential of novel hydrazinyl thiazole-linked indenoquinoxaline against alpha-amylase: a comprehensive QSAR, pharmacokinetic, and molecular modeling study
inferred← citeshttps://doi.org/10.1080/10629360802358430openalex-snapshot
Prediction of chemical toxicity with local support vector regression and activity-specific kernels
inferred← citeshttps://doi.org/10.1080/1062936x.2013.797493openalex-snapshot
Glutamine: fructose-6-phosphate amidotransferase (GFAT): homology modelling and designing of new inhibitors using pharmacophore and docking based hierarchical virtual screening protocol
inferred← citeshttps://doi.org/10.1080/1062936x.2014.883428openalex-snapshot
Imidazo[1,2-a]pyrazine inhibitors of phosphoinositide 3-kinase alpha (PI3Kα): 3D-QSAR analysis utilizing the Hybrid Monte Carlo algorithm to refine receptor-ligand complexes for molecular alignment
inferred← citeshttps://doi.org/10.1080/1062936x.2015.1040453openalex-snapshot
A lazy learning-based QSAR classification study for screening potential histone deacetylase 8 (HDAC8) inhibitors
inferred← citeshttps://doi.org/10.1080/1062936x.2017.1368704openalex-snapshot
Six global and local QSPR models of aqueous solubility at pH = 7.4 based on structural similarity and physicochemical descriptors
inferred← citeshttps://doi.org/10.1080/1062936x.2018.1442879openalex-snapshot
QSAR classification and regression models for β-secretase inhibitors using relative distance matrices
inferred← citeshttps://doi.org/10.1080/10799893.2022.2044860openalex-snapshot
QSAR study of antituberculosis activity of oxadiazole derivatives using DFT calculations
inferred← citeshttps://doi.org/10.1080/15376510701857353openalex-snapshot
A Hierarchical Clustering Methodology for the Estimation of Toxicity
inferred← citeshttps://doi.org/10.1080/17435390.2018.1504998openalex-snapshot
A nanoinformatics decision support tool for the virtual screening of gold nanoparticle cellular association using protein corona fingerprints
inferred← citeshttps://doi.org/10.1080/17435390.2023.2186280openalex-snapshot
Efficient predictions of cytotoxicity of TiO2-based multi-component nanoparticles using a machine learning-based q-RASAR approach
inferred← citeshttps://doi.org/10.1080/17460441.2019.1613368openalex-snapshot
Quantitative structure–activity relationship models for compounds with anticonvulsant activity
inferred← citeshttps://doi.org/10.1093/bib/bbaa276openalex-snapshot
Cloud 3D-QSAR: a web tool for the development of quantitative structure–activity relationship models in drug discovery
inferred← citeshttps://doi.org/10.1101/2020.05.04.077701openalex-snapshot
JavaDL: a Java-based Deep Learning Tool to Predict Drug Responses
inferred← citeshttps://doi.org/10.1109/icdmw.2009.39openalex-snapshot
GLSVM: Integrating Structured Feature Selection and Large Margin Classification
inferred← citeshttps://doi.org/10.1109/icsmc.2011.6083922openalex-snapshot
Locally induced predictive models
inferred← citeshttps://doi.org/10.1109/iembs.2009.5335053openalex-snapshot
Mapping drug-target interaction networks
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2009.00816.xopenalex-snapshot
Taxane Analogues against Lung Cancer: A Quantitative Structure–Activity Relationship Study
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2010.01029.xopenalex-snapshot
In Silico Exploration for Identifying Structure–Activity Relationship of MEK Inhibition and Oral Bioavailability for Isothiazole Derivatives
inferred← citeshttps://doi.org/10.11606/d.9.2021.tde-05082021-002930openalex-snapshot
Reposicionamento de fármacos para o tratamento da doença de Chagas: desenvolvimento de modelos computacionais baseados em ligantes ativos fenotipicamente contra o >i /i< e na inibição da diidroorotato desidrog
inferred← citeshttps://doi.org/10.11606/t.59.2023.tde-13062023-075448openalex-snapshot
Planejamento computacional e avaliação biológica de inibidores alostéricos de glicogênio sintase cinase 3-β com interesse na doença de Alzheimer
inferred← citeshttps://doi.org/10.11606/t.75.2016.tde-03052016-160333openalex-snapshot
QSAR e dinâmica molecular no estudo de sistemas biomoleculares: predição da atividade biológica de antagonistas do receptor sigma-1 e simulações de bicamadas lipídicas
inferred← citeshttps://doi.org/10.1177/2472555217712507openalex-snapshot
Aqueous Solubility Enhancement for Bioassays of Insoluble Inhibitors and QSPR Analysis: A TNF-α Study
inferred← citeshttps://doi.org/10.1186/1758-2946-6-26openalex-snapshot
Estimation of acute oral toxicity in rat using local lazy learning
inferred← citeshttps://doi.org/10.1186/s13065-015-0109-0openalex-snapshot
Diverse models for anti-HIV activity of purine nucleoside analogs
inferred← citeshttps://doi.org/10.1186/s13065-025-01395-4openalex-snapshot
Development and experimental validation of a machine learning model for the prediction of new antimalarials
inferred← citeshttps://doi.org/10.1186/s13321-017-0256-5openalex-snapshot
An automated framework for QSAR model building
inferred← citeshttps://doi.org/10.1186/s13321-018-0266-yopenalex-snapshot
HIVprotI: an integrated web based platform for prediction and design of HIV proteins inhibitors
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