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Construction of 3D-QSAR Models Using the 4D-QSAR Analysis Formalism
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Synthesis, antichagasic in vitro evaluation, cytotoxicity assays, molecular modeling and SAR/QSAR studies of a 2-phenyl-3-(1-phenyl-1H-pyrazol-4-yl)-acrylic acid benzylidene-carbohydrazide series
inferred← citeshttps://doi.org/10.1016/j.bmc.2011.02.035openalex-snapshot
4D-QSAR analysis and pharmacophore modeling: Electron conformational-genetic algorithm approach for penicillins
inferred← citeshttps://doi.org/10.1016/j.bmcl.2006.09.037openalex-snapshot
Improved 3D-QSAR CoMFA of the dopamine transporter blockers with multiple conformations using the genetic algorithm
inferred← citeshttps://doi.org/10.1016/j.chemolab.2007.11.002openalex-snapshot
Multivariate image analysis applied to QSAR: Evaluation to a series of potential anxiolytic agents
inferred← citeshttps://doi.org/10.1016/j.chemolab.2008.02.007openalex-snapshot
Pseudo receptor probes: A novel pseudo receptor-based QSAR method and application into studies on a new kind of selective vascular endothelial growth factor-2 receptor inhibitors
inferred← citeshttps://doi.org/10.1016/j.chemolab.2015.06.016openalex-snapshot
Chemometrics tools in QSAR/QSPR studies: A historical perspective
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2016.06.044openalex-snapshot
Modeling corrosion inhibition efficacy of small organic molecules as non-toxic chromate alternatives using comparative molecular surface analysis (CoMSA)
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2017.08.006openalex-snapshot
Molecular dynamics-assisted pharmacophore modeling of caspase-3-isatin sulfonamide complex: Recognizing essential intermolecular contacts and features of sulfonamide inhibitor class for caspase-3 binding
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2018.07.003openalex-snapshot
Molecular docking and 4D-QSAR studies of metastatic cancer inhibitor thiazoles
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2024.108131openalex-snapshot
4D-QSAR, ADMET properties, and molecular dynamics simulations for designing N-substituted urea/thioureas as human glutaminyl cyclase inhibitors
inferred← citeshttps://doi.org/10.1016/j.csbj.2024.07.003openalex-snapshot
Artificial intelligence in antidiabetic drug discovery: The advances in QSAR and the prediction of α-glucosidase inhibitors
inferred← citeshttps://doi.org/10.1016/j.ddtec.2004.11.018openalex-snapshot
Using 3D protein structures to derive 3D-QSARs
inferred← citeshttps://doi.org/10.1016/j.drudis.2006.03.014openalex-snapshot
Computational modeling of biologically active molecules using NMR spectra
inferred← citeshttps://doi.org/10.1016/j.drudis.2007.08.004openalex-snapshot
Multi-dimensional QSAR in drug discovery
inferred← citeshttps://doi.org/10.1016/j.ejmech.2004.02.004openalex-snapshot
LIV-3D-QSAR models for PGI2 receptor ligands using multiple conformations
inferred← citeshttps://doi.org/10.1016/j.ejmech.2007.10.019openalex-snapshot
Bioactivities of a series of phosphodiesterase type 5 (PDE-5) inhibitors as modelled by MIA-QSAR
inferred← citeshttps://doi.org/10.1016/j.ejmech.2009.05.016openalex-snapshot
3D-QSAR CoMFA/CoMSIA models based on theoretical active conformers of HOE/BAY-793 analogs derived from HIV-1 protease inhibitor complexes
inferred← citeshttps://doi.org/10.1016/j.ejmech.2010.06.007openalex-snapshot
Pharmacophore identification and bioactivity prediction for triaminotriazine derivatives by electron conformational-genetic algorithm QSAR method
inferred← citeshttps://doi.org/10.1016/j.ejmech.2010.10.009openalex-snapshot
Receptor-dependent (RD) 3D-QSAR approach of a series of benzylpiperidine inhibitors of human acetylcholinesterase (HuAChE)
inferred← citeshttps://doi.org/10.1016/j.ejmech.2013.01.005openalex-snapshot
Introducing new dimensions in MIA-QSAR: A case for chemokine receptor inhibitors
inferred← citeshttps://doi.org/10.1016/j.ejmech.2014.07.061openalex-snapshot
Synthesis and antiproliferative activity of 8-hydroxyquinoline derivatives containing a 1,2,3-triazole moiety
inferred← citeshttps://doi.org/10.1016/j.ejmech.2014.11.058openalex-snapshot
Systematic assessment of coordinated activity cliffs formed by kinase inhibitors and detailed characterization of activity cliff clusters and associated SAR information
inferred← citeshttps://doi.org/10.1016/j.ejmech.2024.117089openalex-snapshot
Identification of inhibitors targeting the FLT3-ITD mutation through 4D-QSAR, in vitro, and in silico
inferred← citeshttps://doi.org/10.1016/j.foodchem.2026.148841openalex-snapshot
A similarity-augmented q-RASPR framework for the antioxidant potential prediction and identification of functional food compounds
inferred← citeshttps://doi.org/10.1016/j.isci.2021.103052openalex-snapshot
Comprehensive strategies of machine-learning-based quantitative structure-activity relationship models
inferred← citeshttps://doi.org/10.1016/j.jhazmat.2023.131541openalex-snapshot
Innovative screening for functional improved aromatic amine derivatives: Toxicokinetics, free radical oxidation pathway and carcinogenic adverse outcome pathway
inferred← citeshttps://doi.org/10.1016/j.jmgm.2008.10.003openalex-snapshot
A new method for in-silico drug screening and similarity search using molecular dynamics maximum volume overlap (MD-MVO) method
inferred← citeshttps://doi.org/10.1016/j.jmgm.2011.06.013openalex-snapshot
Multi-conformation 3D QSAR study of benzenesulfonyl-pyrazol-ester compounds and their analogs as cathepsin B inhibitors
inferred← citeshttps://doi.org/10.1016/j.jmgm.2019.08.009openalex-snapshot
4D-QSAR and MIA-QSAR study on the Bruton's tyrosine kinase (Btk) inhibitors
inferred← citeshttps://doi.org/10.1016/j.molstruc.2004.11.065openalex-snapshot
MIA-QSAR: a simple 2D image-based approach for quantitative structure–activity relationship analysis
inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.132970openalex-snapshot
3(2H)-pyridazinone derivatives: Synthesis, in-silico studies, structure-activity relationship and in-vitro evaluation for acetylcholinesterase enzyme inhibition
inferred← citeshttps://doi.org/10.1016/j.neucom.2010.03.008openalex-snapshot
Graph kernels for chemical compounds using topological and three-dimensional local atom pair environments
inferred← citeshttps://doi.org/10.1016/j.taap.2005.01.055openalex-snapshot
In silico prediction of harmful effects triggered by drugs and chemicals
inferred← citeshttps://doi.org/10.1016/j.taap.2012.03.018openalex-snapshot
VirtualToxLab — A platform for estimating the toxic potential of drugs, chemicals and natural products
inferred← citeshttps://doi.org/10.1016/j.theochem.2007.08.016openalex-snapshot
Identification of the bioactive conformation for mucin epitope peptides
inferred← citeshttps://doi.org/10.1016/j.tifs.2023.104165openalex-snapshot
QSAR in natural non-peptidic food-related compounds: Current status and future perspective
inferred← citeshttps://doi.org/10.1016/j.toxlet.2007.06.011openalex-snapshot
Predicting the toxic potential of drugs and chemicals in silico: A model for the peroxisome proliferator-activated receptor γ (PPAR γ)
inferred← citeshttps://doi.org/10.1016/s0169-409x(03)00116-9openalex-snapshot
Self-organizing neural networks for pharmacophore mapping
inferred← citeshttps://doi.org/10.1016/s0169-7439(98)00148-8openalex-snapshot
Determination of quantitative structure–octane rating relationships of hydrocarbons by genetic algorithms
inferred← citeshttps://doi.org/10.1016/s0223-5234(02)01334-xopenalex-snapshot
Local intersection volume: a new 3D descriptor applied to develop a 3D-QSAR pharmacophore model for benzodiazepine receptor ligands
inferred← citeshttps://doi.org/10.1016/s0958-1669(99)00061-0openalex-snapshot
Extraction of pharmacophore information from high-throughput screens
inferred← citeshttps://doi.org/10.1016/s0960-894x(00)00273-0openalex-snapshot
Synthesis and in vitro evaluation of human FP-receptor selective prostaglandin analogues
inferred← citeshttps://doi.org/10.1016/s1093-3263(02)00183-3openalex-snapshot
Novel pharmacophore-based methods reveal gossypol as a reverse transcriptase inhibitor
inferred← citeshttps://doi.org/10.1016/s1359-6446(01)01990-0openalex-snapshot
The impact of informatics and computational chemistry on synthesis and screening
inferred← citeshttps://doi.org/10.1017/cbo9781139021500.024openalex-snapshot
Basic Principles and Practices of Computer-Aided Drug Design
inferred← citeshttps://doi.org/10.1021/acs.accounts.0c00826openalex-snapshot
Dreams, False Starts, Dead Ends, and Redemption: A Chronicle of the Evolution of a Chemoinformatic Workflow for the Optimization of Enantioselective Catalysts
inferred← citeshttps://doi.org/10.1021/acs.chemrev.9b00425openalex-snapshot
Quantitative Structure–Selectivity Relationships in Enantioselective Catalysis: Past, Present, and Future
inferred← citeshttps://doi.org/10.1021/acs.jchemed.0c00117openalex-snapshot
Teaching and Learning Computational Drug Design: Student Investigations of 3D Quantitative Structure–Activity Relationships through Web Applications
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00692openalex-snapshot
QSAR Modeling Based on Conformation Ensembles Using a Multi-Instance Learning Approach
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00048openalex-snapshot
Characterizing the Chemical Space of ERK2 Kinase Inhibitors Using Descriptors Computed from Molecular Dynamics Trajectories
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/acs.jcim.7b00600openalex-snapshot
Comparative Molecular Field Analysis Using Molecular Integral Equation Theory
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00135openalex-snapshot
Time-Domain Analysis of Molecular Dynamics Trajectories Using Deep Neural Networks: Application to Activity Ranking of Tankyrase Inhibitors
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00541openalex-snapshot
Interaction of Camptothecin with Model Cellular Membranes
inferred← citeshttps://doi.org/10.1021/acsomega.4c00036openalex-snapshot
Dynamic Profiling and Binding Affinity Prediction of NBTI Antibacterials against DNA Gyrase Enzyme by Multidimensional Machine Learning and Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1021/acsomega.5c01443openalex-snapshot
MCST-AFN: A Multichannel Spatiotemporal Feature Adaptive Fusion Network Framework Based on a Low-Fidelity Molecular Dynamics Model
inferred← citeshttps://doi.org/10.1021/bk-2016-1222.ch014openalex-snapshot
Steps Toward a Virtual Rat: Predictive Absorption, Distribution, Metabolism, and Toxicity Models
inferred← citeshttps://doi.org/10.1021/bm0345155openalex-snapshot
Molecular Modeling and Simulation of Mycobacterium tuberculosis Cell Wall Permeability
inferred← citeshttps://doi.org/10.1021/ci0001482openalex-snapshot
Selected Concepts and Investigations in Compound Classification, Molecular Descriptor Analysis, and Virtual Screening
inferred← citeshttps://doi.org/10.1021/ci000311topenalex-snapshot
Fingerprint Scaling Increases the Probability of Identifying Molecules with Similar Activity in Virtual Screening Calculations
inferred← citeshttps://doi.org/10.1021/ci000403iopenalex-snapshot
Molecular Complexity and Its Impact on the Probability of Finding Leads for Drug Discovery
inferred← citeshttps://doi.org/10.1021/ci0100090openalex-snapshot
Estimation of Molecular Similarity Based on 4D-QSAR Analysis: Formalism and Validation
inferred← citeshttps://doi.org/10.1021/ci010076uopenalex-snapshot
4D-QSAR Analysis of a Set of Ecdysteroids and a Comparison to CoMFA Modeling
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