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Machine learning vs. field 3D-QSAR models for serotonin 2A receptor psychoactive substances identification

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What this work says

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

inferredcites →https://doi.org/10.1002/9783527693931openalex-snapshot
Bioactive Carboxylic Compound Classes: Pharmaceuticals and Agrochemicals
inferredcites →https://doi.org/10.1002/cmdc.201500260openalex-snapshot
Development of Small‐Molecule Cryptochrome Stabilizer Derivatives as Modulators of the Circadian Clock
inferredcites →https://doi.org/10.1002/cmdc.201800176openalex-snapshot
Identification of Potentially Potent Heme Oxygenase 1 Inhibitors through 3D‐QSAR Coupled to Scaffold‐Hopping Analysis
inferredcites →https://doi.org/10.1002/jcc.540140706openalex-snapshot
Suitability of the PM3‐derived molecular electrostatic potentials
inferredcites →https://doi.org/10.1002/jlcr.3288openalex-snapshot
Current radiosynthesis strategies for 5‐HT2A receptor PET tracers
inferredcites →https://doi.org/10.1007/7854_2017_475openalex-snapshot
Chemistry and Structure–Activity Relationships of Psychedelics
inferredcites →https://doi.org/10.1007/978-3-642-19615-7_5openalex-snapshot
Measuring Bioactivity: KI, IC50 and EC50
inferredcites →https://doi.org/10.1007/978-981-15-5971-6openalex-snapshot
Intelligent and Cloud Computing
inferredcites →https://doi.org/10.1007/s00204-020-02693-7openalex-snapshot
Designer drugs: mechanism of action and adverse effects
inferredcites →https://doi.org/10.1007/s00204-020-02836-wopenalex-snapshot
In vitro structure–activity relationship determination of 30 psychedelic new psychoactive substances by means of β-arrestin 2 recruitment to the serotonin 2A receptor
inferredcites →https://doi.org/10.1007/s00213-018-5042-1openalex-snapshot
The neuropharmacology of sleep paralysis hallucinations: serotonin 2A activation and a novel therapeutic drug
inferredcites →https://doi.org/10.1007/s00414-018-1882-9openalex-snapshot
Mass poisoning with NPS: 2C-E and Bromo-DragonFly
inferredcites →https://doi.org/10.1007/s00894-004-0183-zopenalex-snapshot
Optimization of parameters for semiempirical methods IV: extension of MNDO, AM1, and PM3 to more main group elements
inferredcites →https://doi.org/10.1007/s13181-013-0295-xopenalex-snapshot
2C or Not 2C: Phenethylamine Designer Drug Review
inferredcites →https://doi.org/10.1016/0169-7439(93)85002-xopenalex-snapshot
SIMPLS: An alternative approach to partial least squares regression
inferredcites →https://doi.org/10.1016/j.bioorg.2018.08.023openalex-snapshot
Development of new HO-1 inhibitors by a thorough scaffold-hopping analysis
inferredcites →https://doi.org/10.1016/j.bioorg.2018.11.045openalex-snapshot
3D-QSAR assisted identification of FABP4 inhibitors: An effective scaffold hopping analysis/QSAR evaluation
inferredcites →https://doi.org/10.1016/j.bmcl.2009.01.084openalex-snapshot
N-Benzyl-indolo carboxylic acids: Design and synthesis of potent and selective adipocyte fatty-acid binding protein (A-FABP) inhibitors
inferredcites →https://doi.org/10.1016/j.cell.2020.08.024openalex-snapshot
Structure of a Hallucinogen-Activated Gq-Coupled 5-HT2A Serotonin Receptor
inferredcites →https://doi.org/10.1016/j.chemolab.2007.07.004openalex-snapshot
Exploring the impact of size of training sets for the development of predictive QSAR models
inferredcites →https://doi.org/10.1016/j.expneurol.2021.113638openalex-snapshot
New psychoactive substances (NPS) and serotonin syndrome onset: A systematic review
inferredcites →https://doi.org/10.1016/j.ijpddr.2018.09.001openalex-snapshot
Structure-activity profiling of alkaloid natural product pharmacophores against a Schistosoma serotonin receptor
inferredcites →https://doi.org/10.1016/j.pharmthera.2017.10.022openalex-snapshot
Effect fingerprinting of new psychoactive substances (NPS): What can we learn from in vitro data?
inferredcites →https://doi.org/10.1016/s0163-7258(97)82001-3openalex-snapshot
Pharmacology of cannabinoid CB1 and CB2 receptors
inferredcites →https://doi.org/10.1016/s0169-7439(01)00155-1openalex-snapshot
PLS-regression: a basic tool of chemometrics
inferredcites →https://doi.org/10.1016/s1093-3263(01)00123-1openalex-snapshot
Beware of q2!
inferredcites →https://doi.org/10.1021/ci050357sopenalex-snapshot
Molecular Field Extrema as Descriptors of Biological Activity: Definition and Validation
inferredcites →https://doi.org/10.1021/ci900049eopenalex-snapshot
Consensus Superiority of the Pharmacophore-Based Alignment, Over Maximum Common Substructure (MCS): 3D-QSAR Studies on Carbamates as Acetylcholinesterase Inhibitors
inferredcites →https://doi.org/10.1021/jm011014yopenalex-snapshot
New Serotonin 5-HT2A, 5-HT2B, and 5-HT2CReceptor Antagonists: Synthesis, Pharmacology, 3D-QSAR, and Molecular Modeling of (Aminoalkyl)benzo and Heterocycloalkanones
inferredcites →https://doi.org/10.1038/aps.2013.105openalex-snapshot
3D-QSAR and 3D-QSSR studies of thieno[2,3-d]pyrimidin-4-yl hydrazone analogues as CDK4 inhibitors by CoMFA analysis
inferredcites →https://doi.org/10.1038/s41594-018-0180-zopenalex-snapshot
Structures of the 5-HT2A receptor in complex with the antipsychotics risperidone and zotepine
inferredcites →https://doi.org/10.1038/s41598-017-06131-0openalex-snapshot
3D-QSAR studies on Maslinic acid analogs for Anticancer activity against Breast Cancer cell line MCF-7
inferredcites →https://doi.org/10.1039/c5md00317bopenalex-snapshot
In silico -driven multicomponent synthesis of 4,5- and 1,5-disubstituted imidazoles as indoleamine 2,3-dioxygenase inhibitors
inferredcites →https://doi.org/10.1046/j.1471-4159.1994.63020465.xopenalex-snapshot
Primary Structure of the Human Platelet Serotonin 5‐HT2A Receptor: Identity with Frontal Cortex Serotonin 5‐HT2A Receptor
inferredcites →https://doi.org/10.1080/07391102.2020.1738961openalex-snapshot
In silico identification of novel 5-HT2A antagonists supported with ligand- and target-based drug design methodologies
inferredcites →https://doi.org/10.1089/jop.2006.0093openalex-snapshot
AL-34662: A Potent, Selective, And Efficacious Ocular Hypotensive Serotonin-2 Receptor Agonist
inferredcites →https://doi.org/10.1093/sleep/31.12.1663openalex-snapshot
APD125, a Selective Serotonin 5-HT2A Receptor Inverse Agonist, Significantly Improves Sleep Maintenance in Primary Insomnia
inferredcites →https://doi.org/10.1101/lm.60803openalex-snapshot
Role of the Serotonin 5-HT2AReceptor in Learning
inferredcites →https://doi.org/10.1111/j.1365-2125.2005.02481.xopenalex-snapshot
Mirtazapine‐induced arthralgia
inferredcites →https://doi.org/10.1124/pr.115.011478openalex-snapshot
Psychedelics
inferredcites →https://doi.org/10.1186/1471-2210-6-11openalex-snapshot
Dibenzazecine compounds with a novel dopamine/5HT2A receptor profile and 3D-QSAR analysis
inferredcites →https://doi.org/10.1371/journal.pone.0075426openalex-snapshot
Serotonin 5-HT2A Receptor Activation Blocks TNF-α Mediated Inflammation In Vivo
inferredcites →https://doi.org/10.1371/journal.pone.0160003openalex-snapshot
Characterization of Three Novel Fatty Acid- and Retinoid-Binding Protein Genes (Ha-far-1, Ha-far-2 and Hf-far-1) from the Cereal Cyst Nematodes Heterodera avenae and H. filipjevi
inferredcites →https://doi.org/10.1523/jneurosci.21-10-03572.2001openalex-snapshot
5-HT 2A Receptors Stimulate ACTH, Corticosterone, Oxytocin, Renin, and Prolactin Release and Activate Hypothalamic CRF and Oxytocin-Expressing Cells
inferredcites →https://doi.org/10.3390/ijms12107022openalex-snapshot
Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices Analysis (CoMSIA) Studies on α1A-Adrenergic Receptor Antagonists Based on Pharmacophore Molecular Alignment
inferredcites →https://doi.org/10.3390/ijms20092311openalex-snapshot
Structure-Based Approach for the Prediction of Mu-opioid Binding Affinity of Unclassified Designer Fentanyl-Like Molecules
inferredcites →https://doi.org/10.3390/ijms21249470openalex-snapshot
An Integrated Pharmacophore/Docking/3D-QSAR Approach to Screening a Large Library of Products in Search of Future Botulinum Neurotoxin A Inhibitors
inferredcites →https://doi.org/10.3390/md16100384openalex-snapshot
A Structure- and Ligand-Based Virtual Screening of a Database of “Small” Marine Natural Products for the Identification of “Blue” Sigma-2 Receptor Ligands
inferredcites →https://doi.org/10.3390/molecules23092183openalex-snapshot
Discovery of High-Affinity Cannabinoid Receptors Ligands through a 3D-QSAR Ushered by Scaffold-Hopping Analysis
inferredcites →https://doi.org/10.4172/2161-0444.1000353openalex-snapshot
Aporphine Alkaloids as Ligands for Serotonin Receptors

What points at this work

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

inferred← citeshttps://doi.org/10.2139/ssrn.4758294openalex-extracted
Combining Machine Learning, Molecular Dynamics, and Free Energy Analysis for (5ht)-2a Receptor Modulator Classification
inferred← citeshttps://doi.org/10.1016/j.comtox.2022.100238openalex-snapshot
Reverse molecular docking and deep-learning to make predictions of receptor activity for neurotoxicology
inferred← citeshttps://doi.org/10.1016/j.etdah.2024.100143openalex-snapshot
Evidence-based successful example of a structure-based approach for the prediction of designer fentanyl-like molecules
inferred← citeshttps://doi.org/10.1016/j.etdah.2024.100156openalex-snapshot
A QSAR-based application for the prediction of lethal blood concentration of new psychoactive substances
inferred← citeshttps://doi.org/10.1016/j.jmgm.2024.108842openalex-snapshot
Combining machine learning, molecular dynamics, and free energy analysis for (5HT)-2A receptor modulator classification
inferred← citeshttps://doi.org/10.1039/d3ra06690hopenalex-snapshot
Integration of machine learning in 3D-QSAR CoMSIA models for the identification of lipid antioxidant peptides
inferred← citeshttps://doi.org/10.1080/07391102.2023.2226723openalex-snapshot
Field-based 3D-QSAR for tyrosine protein kinase JAK-2 inhibitors
inferred← citeshttps://doi.org/10.1111/cbdd.14119openalex-snapshot
In silico studies on recreational drugs: 3D quantitative structure activity relationship prediction of classified and de novo designer benzodiazepines
inferred← citeshttps://doi.org/10.13005/bpj/3304openalex-snapshot
Pharmacophoric Determinants of 5-HT₂A Agonism: A Machine Learning–Based QSAR Study of Tryptamine Derivatives Using Random Forest for CNS Drug Design
inferred← citeshttps://doi.org/10.19163/2307-9266-2025-13-3-157-170openalex-snapshot
Screening benzimidazole derivatives for atypical antipsychotic activity
inferred← citeshttps://doi.org/10.3390/ijms23063261openalex-snapshot
Artificial Intelligence Technologies for COVID-19 De Novo Drug Design
inferred← citeshttps://doi.org/10.3390/molecules28165966openalex-snapshot
Applications and Potential of In Silico Approaches for Psychedelic Chemistry
inferred← citeshttps://doi.org/10.3390/molecules31111888openalex-snapshot
Explainable Artificial Intelligence (xAI) for 5-HT2A Receptor Binding Affinity of New Psychoactive Substances
inferred← citeshttps://doi.org/10.7554/elife.97051openalex-snapshot
Synthesis and biological assessment of chalcone and pyrazoline derivatives as novel inhibitor for ELF3-MED23 interaction
inferred← citeshttps://doi.org/10.7554/elife.97051.1openalex-snapshot
Synthesis and Biological Assessment of Chalcone and Pyrazoline Derivatives as Novel Inhibitor for ELF3-MED23 Interaction
inferred← citeshttps://doi.org/10.7554/elife.97051.2openalex-snapshot
Synthesis and Biological Assessment of Chalcone and Pyrazoline Derivatives as Novel Inhibitor for ELF3-MED23 Interaction
inferred← citeshttps://doi.org/10.7554/elife.97051.3openalex-snapshot
Synthesis and biological assessment of chalcone and pyrazoline derivatives as novel inhibitor for ELF3-MED23 interaction
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