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Chemical Information in 3D Space
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Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/ange.19850970818openalex-snapshot
Berechnung der Ladungsverteilung in konjugierten Systemen durch eine Quantifizierung des Mesomeriekonzeptes
inferredcites →https://doi.org/10.1002/ange.19850970819openalex-snapshot
Selektive1H,13C-NOE-Differenzspektroskopie zur Strukturaufklärung
inferredcites →https://doi.org/10.1002/ange.19931050405openalex-snapshot
Neuronale Netze in der Chemie
inferredcites →https://doi.org/10.1007/978-3-642-73080-1openalex-snapshot
Software-Entwicklung in der Chemie 1
inferredcites →https://doi.org/10.1007/978-3-642-73080-1_7openalex-snapshot
Ein automatisierter Molekülbaukasten
inferredcites →https://doi.org/10.1007/978-3-642-74140-1openalex-snapshot
Physical Property Prediction in Organic Chemistry
inferredcites →https://doi.org/10.1007/978-3-642-76325-0openalex-snapshot
Software Development in Chemistry 5
inferredcites →https://doi.org/10.1007/978-3-642-88163-3openalex-snapshot
Self-Organization and Associative Memory
inferredcites →https://doi.org/10.1016/0003-2670(92)85029-6openalex-snapshot
The generation of 3D models of host-guest complexes
inferredcites →https://doi.org/10.1016/0040-4020(80)80168-2openalex-snapshot
Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges
inferredcites →https://doi.org/10.1021/ci00002a004openalex-snapshot
The development of versions 3 and 4 of the Cambridge Structural Database System
inferredcites →https://doi.org/10.1021/ci00002a005openalex-snapshot
Chemical Abstracts Service Chemical Registry System. 13. Enhanced handling of stereochemistry
inferredcites →https://doi.org/10.1021/ci00008a019openalex-snapshot
A combined model-building and distance-geometry approach to automated conformational analysis and search
inferredcites →https://doi.org/10.1021/ci00011a015openalex-snapshot
Rapid conversion of molecular graphs to three-dimensional representation using the MOLGEO program
inferredcites →https://doi.org/10.1021/ci00020a039openalex-snapshot
Comparison of Automatic Three-Dimensional Model Builders Using 639 X-ray Structures
inferredcites →https://doi.org/10.1021/ci00025a013openalex-snapshot
Investigation of Infrared Spectra-Structure Correlation Using Kohonen and Counterpropagation Neural Network
inferredcites →https://doi.org/10.1021/ci60010a014openalex-snapshot
Canonical Numbering and Constitutional Symmetry
inferredcites →https://doi.org/10.1021/ci60014a015openalex-snapshot
Erroneous Claims Concerning the Perception of Topological Symmetry
inferredcites →https://doi.org/10.1021/ci60017a012openalex-snapshot
On the Misinterpretation of Our Algorithm for the Perception of Constitutional Symmetry
inferredcites →https://doi.org/10.1021/ci60017a600openalex-snapshot
Letter to the Editor. Perception of Topological Symmetry
inferredcites →https://doi.org/10.1021/ci60019a600openalex-snapshot
Letter to the Editor. Canonical Numbering
inferredcites →https://doi.org/10.1021/ci950164copenalex-snapshot
The Coding of the Three-Dimensional Structure of Molecules by Molecular Transforms and Its Application to Structure-Spectra Correlations and Studies of Biological Activity
inferredcites →https://doi.org/10.1021/cr00023a012openalex-snapshot
From atoms and bonds to three-dimensional atomic coordinates: automatic model builders
inferredcites →https://doi.org/10.1021/ja00134a023openalex-snapshot
Autocorrelation of Molecular Surface Properties for Modeling Corticosteroid Binding Globulin and Cytosolic Ah Receptor Activity by Neural Networks
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/ja00444a021openalex-snapshot
Molecular transforms: a potential tool for structure-activity studies
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Infrared Spectra Interpretation by the Characteristic Frequency Approach
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Infrared Data Correlations with Chemical Structure
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Calculation of Structure Descriptors
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Spectral Databases, Infrared
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Molecular Descriptors for Biological Systems
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Correlations between Chemical Structure and Infrared Spectra
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Structure–Spectrum Correlations and Computer‐Assisted Structure Elucidation
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Calculation of Structure Descriptors
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Lexicography of kinetic modeling of complex reaction networks
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Quantitative structure‐property relationships studies on free‐radical polymerization chain‐transfer constants for styrene
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In Silico Study Combining Docking and QSAR Methods on a Series of Matrix Metalloproteinase 13 Inhibitors
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ChemInform Abstract: Chemical Information in 3D Space
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Conformational analysis: A new approach by means of chemometrics
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Computational chemistry approach for the early detection of drug‐induced idiosyncratic liver toxicity
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QSPR study of Setschenow constants of organic compounds using MLR, ANN, and SVM analyses
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QuBiLS‐MIDAS: A parallel free‐software for molecular descriptors computation based on multilinear algebraic maps
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Accurate Prediction of θ (Lower Critical Solution Temperature) in Polymer Solutions Based on 3D Descriptors and Artificial Neural Networks
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Application of QSPR to Binary Polymer/Solvent Mixtures: Prediction of Flory‐Huggins Parameters
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QSAR, QSPR and QSRR in Terms of 3‐D‐MoRSE Descriptors for In Silico Screening of Clofibric Acid Analogues
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Development of Predictive QSAR Models of 4‐Thiazolidinones Antitrypanosomal Activity Using Modern Machine Learning Algorithms
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Correlation and prediction of critical micelle concentration using polar surface area and LFER methods
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Exploration of Physicochemical Properties and Molecular Modeling Studies of Furanylamide Analogs as Antituberculosis Agents
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Theoretical Prediction of Antiproliferative Activity against Murine Leukemia Tumor Cell Line (L1210). 3D‐Morse Descriptor and its Application in Computational Chemistry
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Representation of chemical structures
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Antioxidant QSAR Modeling as Exemplified on Polyphenols
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Exploring QSAR of antiamoebic agents of isolated natural products by MLR, ANN, and RTO
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Insights into the structural requirement of 6-nitroquinolone-3-carboxylic acids as antimycobacterial agent: chemometric approaches
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Quantitative structure–property relationship study on the intercalation of anticancer drugs with ct-DNA
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Prediction of dielectric dissipation factors of polymers from cyclic dimer structure using multiple linear regression and support vector machine
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In silico classification and virtual screening of maleimide derivatives using projection to latent structures discriminant analysis (PLS-DA) and hybrid docking
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ST-scale as a novel amino acid descriptor and its application in QSAM of peptides and analogues
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A radial-distribution-function approach for predicting rodent carcinogenicity
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Surflex-Dock 2.1: Robust performance from ligand energetic modeling, ring flexibility, and knowledge-based search
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Application of self organizing maps and GA-MLR for the estimation of stability constant of 18-crown-6 ether derivatives with sodium cation
inferred← citeshttps://doi.org/10.1007/s10910-015-0533-3openalex-snapshot
Novel global and local 3D atom-based linear descriptors of the Minkowski distance matrix: theory, diversity–variability analysis and QSPR applications
inferred← citeshttps://doi.org/10.1007/s10948-012-1690-2openalex-snapshot
Using Neural Networks to Predict the Red Electroluminescence of Materials
inferred← citeshttps://doi.org/10.1007/s11030-010-9232-yopenalex-snapshot
Prediction of carcinogenicity for diverse chemicals based on substructure grouping and SVM modeling
inferred← citeshttps://doi.org/10.1007/s11030-014-9565-zopenalex-snapshot
IMMAN: free software for information theory-based chemometric analysis
inferred← citeshttps://doi.org/10.1007/s11224-013-0300-7openalex-snapshot
QSAR study of α1β4 integrin inhibitors by GA-MLR and GA-SVM methods
inferred← citeshttps://doi.org/10.1007/s11426-010-4077-xopenalex-snapshot
Quantitative structure-activity relationship of compounds binding to estrogen receptor β based on heuristic method
inferred← citeshttps://doi.org/10.1007/s11434-006-2138-5openalex-snapshot
Using scores of amino acid topological descriptors for quantitative sequence-mobility modeling of peptides based on support vector machine
inferred← citeshttps://doi.org/10.1007/s11538-006-9127-3openalex-snapshot
QSAR Studies Using Radial Distribution Function for Predicting A1 Adenosine Receptors Agonists
inferred← citeshttps://doi.org/10.1007/s12034-013-0588-3openalex-snapshot
Quantitative structure-property relationships of electroluminescent materials: Artificial neural networks and support vector machines to predict electroluminescence of organic molecules
inferred← citeshttps://doi.org/10.1007/s12221-012-0352-0openalex-snapshot
Prediction of glass transition temperatures for polystyrenes from cyclic dimer structures using artificial neural networks
inferred← citeshttps://doi.org/10.1007/s13738-020-02133-4openalex-snapshot
Synthesis and crystal structure of phosphonic acid and bisphosphoramidate derivatives: QSAR studies of their anti-fungal potential on Macrophomina Phaseolina (Tassi) Goid
inferred← citeshttps://doi.org/10.1007/s42452-020-03318-5openalex-snapshot
Modeling of cytochrome P-450 enzyme inhibitors activities using 2D/3D QSAR
inferred← citeshttps://doi.org/10.1016/b978-012744481-9/50013-1openalex-snapshot
ELECTRONIC SCREENING: LEAD FINDING FROM DATABASE MINING
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Structural and energetic aspects of Grb2-SH2 domain-swapping
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GCDTA: Graph-attention-assisted contrastive learning for drug-target affinity prediction
inferred← citeshttps://doi.org/10.1016/j.bmc.2004.10.063openalex-snapshot
A radial distribution function approach to predict A2B agonist effect of adenosine analogues
inferred← citeshttps://doi.org/10.1016/j.bmc.2005.08.009openalex-snapshot
Modeling of farnesyltransferase inhibition by some thiol and non-thiol peptidomimetic inhibitors using genetic neural networks and RDF approaches
inferred← citeshttps://doi.org/10.1016/j.bmc.2006.05.081openalex-snapshot
QSAR studies about cytotoxicity of benzophenazines with dual inhibition toward both topoisomerases I and II: 3D-MoRSE descriptors and statistical considerations about variable selection
inferred← citeshttps://doi.org/10.1016/j.bmc.2007.02.005openalex-snapshot
Quantitative structure–activity relationship of sesquiterpene lactones with cytotoxic activity
inferred← citeshttps://doi.org/10.1016/j.bmc.2010.09.015openalex-snapshot
Anti-leishmanial and anti-trypanosomal activities of 1,4-dihydropyridines: In vitro evaluation and structure–activity relationship study
inferred← citeshttps://doi.org/10.1016/j.chemolab.2009.11.002openalex-snapshot
Prediction of the acute toxicity of chemical compounds to the fathead minnow by machine learning approaches
inferred← citeshttps://doi.org/10.1016/j.chemolab.2011.03.006openalex-snapshot
Prediction of Setschenow constants of organic compounds based on a 3D structure representation
inferred← citeshttps://doi.org/10.1016/j.chemolab.2013.12.005openalex-snapshot
Predictive QSAR study of chalcone derivatives cytotoxicity activity against HT-29 human colon adenocarcinoma cell lines
inferred← citeshttps://doi.org/10.1016/j.chemolab.2015.02.009openalex-snapshot
QSPR study on melting point of carbocyclic nitroaromatic compounds by multiple linear regression and artificial neural network
inferred← citeshttps://doi.org/10.1016/j.chemolab.2015.06.001openalex-snapshot
Quantitative structure–property relationship study of β-cyclodextrin complexation free energies of organic compounds
inferred← citeshttps://doi.org/10.1016/j.coche.2019.11.011openalex-snapshot
Use of three-dimensional descriptors in molecular design for biologically active compounds
inferred← citeshttps://doi.org/10.1016/j.ecoenv.2012.03.009openalex-snapshot
Docking and QSAR study on the binding interactions between polycyclic aromatic hydrocarbons and estrogen receptor
inferred← citeshttps://doi.org/10.1016/j.ejmech.2007.01.018openalex-snapshot
Rationalization of physicochemical characters of oxazolyl thiosemicarbazone analogs towards multi-drug resistant tuberculosis: A QSAR approach
inferred← citeshttps://doi.org/10.1016/j.ejmech.2007.06.022openalex-snapshot
Exploration of physicochemical properties and molecular modelling studies of 2-sulfonyl-phenyl-3-phenyl-indole analogs as cyclooxygenase-2 inhibitors
inferred← citeshttps://doi.org/10.1016/j.ejmech.2007.10.020openalex-snapshot
Radial Distribution Function descriptors for predicting affinity for vitamin D receptor
inferred← citeshttps://doi.org/10.1016/j.ejmech.2008.01.003openalex-snapshot
Use of self-organizing maps and molecular descriptors to predict the cytotoxic activity of sesquiterpene lactones
inferred← citeshttps://doi.org/10.1016/j.ejmech.2010.01.005openalex-snapshot
QSAR study of flavonoids and biflavonoids as influenza H1N1 virus neuraminidase inhibitors
inferred← citeshttps://doi.org/10.1016/j.ejmech.2010.05.001openalex-snapshot
Insights through AM1 calculations into the structural requirement of 3,4,6-substituted-2-quinolone analogs towards FMS kinase inhibitory activity
inferred← citeshttps://doi.org/10.1016/j.ejmech.2011.03.061openalex-snapshot
Combining molecular docking and QSAR studies for modelling the antigyrase activity of cyclothialidine derivatives
inferred← citeshttps://doi.org/10.1016/j.ejmech.2017.08.071openalex-snapshot
Structural insights of cyclin dependent kinases: Implications in design of selective inhibitors
inferred← citeshttps://doi.org/10.1016/j.ejps.2004.07.009openalex-snapshot
Permeability through DOPC/dodecane membranes: measurement and LFER modelling
inferred← citeshttps://doi.org/10.1016/j.ejps.2016.02.011openalex-snapshot
Chrysin-piperazine conjugates as antioxidant and anticancer agents
inferred← citeshttps://doi.org/10.1016/j.fluid.2009.12.032openalex-snapshot
QSPR analysis of infinite dilution activity coefficients of chlorinated organic compounds in water
inferred← citeshttps://doi.org/10.1016/j.foodchem.2010.04.082openalex-snapshot
QSPR analyses for aminograms in food: Citrus juices and concentrates
inferred← citeshttps://doi.org/10.1016/j.heliyon.2024.e36373openalex-snapshot
Genetic algorithm multiple linear regression and machine learning-driven QSTR modeling for the acute toxicity of sterol biosynthesis inhibitor fungicides
inferred← citeshttps://doi.org/10.1016/j.jfluchem.2004.03.014openalex-snapshot
Prediction of fluorophilicity of organic and transition metal compounds using molecular surface areas
inferred← citeshttps://doi.org/10.1016/j.jmb.2006.11.063openalex-snapshot
Three Dimensional Structure and Implications for the Catalytic Mechanism of 6-Phosphogluconolactonase from Trypanosoma brucei
inferred← citeshttps://doi.org/10.1016/j.jmgm.2004.03.003openalex-snapshot
Generation of QSAR sets with a self-organizing map
inferred← citeshttps://doi.org/10.1016/j.jmgm.2006.12.004openalex-snapshot
Scores of generalized base properties for quantitative sequence-activity modelings for E. coli promoters based on support vector machine
inferred← citeshttps://doi.org/10.1016/j.jmgm.2007.04.011openalex-snapshot
Protein radial distribution function (P-RDF) and Bayesian-Regularized Genetic Neural Networks for modeling protein conformational stability: Chymotrypsin inhibitor 2 mutants
inferred← citeshttps://doi.org/10.1016/j.jmgm.2009.03.002openalex-snapshot
Predictive modeling of the total deactivation rate constant of singlet oxygen by heterocyclic compounds
inferred← citeshttps://doi.org/10.1016/j.jmgm.2009.08.002openalex-snapshot
Prediction of hepatic microsomal intrinsic clearance and human clearance values for drugs
inferred← citeshttps://doi.org/10.1016/j.jmgm.2012.03.002openalex-snapshot
QSPR studies of impact sensitivity of nitro energetic compounds using three-dimensional descriptors
inferred← citeshttps://doi.org/10.1016/j.jmgm.2014.10.006openalex-snapshot
3D-MoRSE descriptors explained
inferred← citeshttps://doi.org/10.1016/j.jmgm.2015.11.011openalex-snapshot
Numeric promoter description – A comparative view on concepts and general application
inferred← citeshttps://doi.org/10.1016/j.jpba.2006.04.020openalex-snapshot
Rationalization of physicochemical characters of 1,5-diarylpyrazole analogs as dual (COX-2/LOX-5) inhibitors: A QSAR approach
inferred← citeshttps://doi.org/10.1016/j.jscs.2014.01.010openalex-snapshot
QSAR study of ACK1 inhibitors by genetic algorithm–multiple linear regression (GA–MLR)
inferred← citeshttps://doi.org/10.1016/j.jtbi.2014.04.021openalex-snapshot
Constructing a linear QSAR for some metabolizable drugs by human or pig flavin-containing monooxygenases using some molecular features selected by a genetic algorithm trained SVM
inferred← citeshttps://doi.org/10.1016/j.microc.2012.05.003openalex-snapshot
Support vector regression based QSPR for the prediction of retention time of pesticide residues in gas chromatography–mass spectroscopy
inferred← citeshttps://doi.org/10.1016/j.molliq.2014.03.012openalex-snapshot
QSPR prediction of gas-to-ionic liquid partition coefficient of organic solutes dissolved in 1-(2-hydroxyethyl)-1-methylimidazolium tris(pentafluoroethyl)trifluorophosphate using the replacement method and support vector regression
inferred← citeshttps://doi.org/10.1016/j.molliq.2014.11.025openalex-snapshot
Prediction of gas-to-ionic liquid partition coefficient of organic solutes dissolved in 1-(2-methoxyethyl)-1-methylpyrrolidinium tris(pentafluoroethyl)trifluorophosphate using QSPR approaches
inferred← citeshttps://doi.org/10.1016/j.molstruc.2011.10.021openalex-snapshot
Neural network consistent empirical physical formula construction for DFT based nonlinear vibrational spectra intensities of N-(2-methylphenyl) and N-(3-methylphenyl) methanesulfonamides
inferred← citeshttps://doi.org/10.1016/j.neunet.2005.07.009openalex-snapshot
Graph kernels for chemical informatics
inferred← citeshttps://doi.org/10.1016/j.polymer.2007.07.007openalex-snapshot
Prediction of fibrinogen adsorption for biodegradable polymers: Integration of molecular dynamics and surrogate modeling
inferred← citeshttps://doi.org/10.1016/j.saa.2010.03.027openalex-snapshot
QSPR study of absorption maxima of organic dyes for dye-sensitized solar cells based on 3D descriptors
inferred← citeshttps://doi.org/10.1016/j.saa.2012.01.018openalex-snapshot
Neural network consistent empirical physical formula construction for density functional theory based nonlinear vibrational absorbance and intensity of 6-choloronicotinic acid molecule
inferred← citeshttps://doi.org/10.1016/j.steroids.2006.02.001openalex-snapshot
In silico studies using Radial Distribution Function approach for predicting affinity of 1α,25-dihydroxyvitamin D3 analogues for Vitamin D receptor
inferred← citeshttps://doi.org/10.1016/j.surfin.2025.108214openalex-snapshot
GFDM descriptor-driven machine learning prediction of surface properties of molecular modified surfaces
inferred← citeshttps://doi.org/10.1016/j.surfrep.2008.09.001openalex-snapshot
High-throughput heterogeneous catalysis
inferred← citeshttps://doi.org/10.1016/j.tca.2012.03.017openalex-snapshot
Prediction of gas to water solvation enthalpy of organic compounds using support vector machine
inferred← citeshttps://doi.org/10.1016/j.toxicon.2007.06.015openalex-snapshot
Predictive toxinology: An initial foray using calculated molecular descriptors to describe toxicity using saxitoxins as a model
inferred← citeshttps://doi.org/10.1016/s0003-2670(00)00876-xopenalex-snapshot
Prediction of three-dimensional molecular structures using information from infrared spectra
inferred← citeshttps://doi.org/10.1016/s0003-2670(98)00777-6openalex-snapshot
The neural network MolNet prediction of alkane enthalpies
inferred← citeshttps://doi.org/10.1016/s0022-2836(02)00422-9openalex-snapshot
X-ray Structure of a Dihydropyrimidinase from Thermus sp. at 1.3Å Resolution
inferred← citeshttps://doi.org/10.1016/s0924-2031(99)00014-4openalex-snapshot
Deriving the 3D structure of organic molecules from their infrared spectra
inferred← citeshttps://doi.org/10.1016/s1093-3263(00)00069-3openalex-snapshot
Efficient combinatorial filtering for desired molecular properties of reaction products
inferred← citeshttps://doi.org/10.1016/s1452-3981(23)06562-8openalex-snapshot
High Dimensional QSAR Study of Mild Steel Corrosion Inhibition in acidic medium by Furan Derivatives
inferred← citeshttps://doi.org/10.1021/ac9611071openalex-snapshot
Infrared Spectra Simulation of Substituted Benzene Derivatives on the Basis of a 3D Structure Representation
inferred← citeshttps://doi.org/10.1021/acs.cgd.5b00966openalex-snapshot
Prediction of Hydrate and Solvate Formation Using Statistical Models
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c00786openalex-snapshot
Intermolecular 3D-MoRSE Descriptors for Fast and Accurate Prediction of Electronic Couplings in Organic Semiconductors
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00424openalex-snapshot
Ring Closure To Form Metal Chelates in 3D Fragment-Based de Novo Design
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c00018openalex-snapshot
Understanding Conformation Importance in Data-Driven Property Prediction Models
inferred← citeshttps://doi.org/10.1021/acschemneuro.3c00677openalex-snapshot
Uncovering Structure–Activity Relationships of Phenethylamines: Paving the Way for Innovative Mental Health Treatments
inferred← citeshttps://doi.org/10.1021/acsomega.0c03682openalex-snapshot
Quantitative Structure–Activity Relationship Machine Learning Models and their Applications for Identifying Viral 3CLpro- and RdRp-Targeting Compounds as Potential Therapeutics for COVID-19 and Related Viral Infections
inferred← citeshttps://doi.org/10.1021/bi0157722openalex-snapshot
The Structure of l -Hydantoinase from Arthobacter aurescens Leads to an Understanding of Dihydropyrimidinase Substrate and Enantio Specificity,
inferred← citeshttps://doi.org/10.1021/ci025590uopenalex-snapshot
Prediction of Aqueous Solubility of Organic Compounds Based on a 3D Structure Representation
inferred← citeshttps://doi.org/10.1021/ci034006uopenalex-snapshot
Prediction of Aqueous Solubility and Partition Coefficient Optimized by a Genetic Algorithm Based Descriptor Selection Method
inferred← citeshttps://doi.org/10.1021/ci0342324openalex-snapshot
Feature Selection for Descriptor Based Classification Models. 1. Theory and GA-SEC Algorithm
inferred← citeshttps://doi.org/10.1021/ci034233wopenalex-snapshot
Feature Selection for Descriptor Based Classification Models. 2. Human Intestinal Absorption (HIA)
inferred← citeshttps://doi.org/10.1021/ci5003153openalex-snapshot
Automated Building of Organometallic Complexes from 3D Fragments
inferred← citeshttps://doi.org/10.1021/ci600397popenalex-snapshot
One- to Four-Dimensional Kernels for Virtual Screening and the Prediction of Physical, Chemical, and Biological Properties
inferred← citeshttps://doi.org/10.1021/ci8004176openalex-snapshot
Docking Ligands into Flexible and Solvated Macromolecules. 3. Impact of Input Ligand Conformation, Protein Flexibility, and Water Molecules on the Accuracy of Docking Programs
inferred← citeshttps://doi.org/10.1021/ci970231yopenalex-snapshot
A Study of Structure−Carcinogenic Potency Relationship with Artificial Neural Networks. The Using of Descriptors Related to Geometrical and Electronic Structures
inferred← citeshttps://doi.org/10.1021/jf100073jopenalex-snapshot
Sustainable Synthesis of Flavonoid Derivatives, QSAR Study and Insecticidal Activity against the Fall Armyworm, Spodoptera frugiperda (Lep.: Noctuidae)
inferred← citeshttps://doi.org/10.1021/jm200946hopenalex-snapshot
Evaluation and Discovery of Novel Synthetic Chalcone Derivatives as Anti-Inflammatory Agents
inferred← citeshttps://doi.org/10.1021/jm970487vopenalex-snapshot
Three-Dimensional Quantitative Structure−Activity Relationships from Molecular Similarity Matrices and Genetic Neural Networks. 1. Method and Validations
inferred← citeshttps://doi.org/10.1021/jp020434bopenalex-snapshot
Calculated Hydration Free Energies of Small Organic Molecules Using a Nonlinear Dielectric Continuum Model
inferred← citeshttps://doi.org/10.1021/tx5002157openalex-snapshot
Determination and Prediction of the Binding Interaction between Organophosphate Flame Retardants and p53
inferred← citeshttps://doi.org/10.1023/a:1010447617363openalex-snapshot
New QSAR Descriptors Calculated from Interatomic Interaction Spectra
inferred← citeshttps://doi.org/10.1023/a:1023844626572openalex-snapshot
Sensitivity of molecular docking to induced fit effects in influenza virus neuraminidase
inferred← citeshttps://doi.org/10.1039/b307023aopenalex-snapshot
Scaled polar surface area descriptors: development and application to three sets of partition coefficientsElectronic supplementary information (ESI) available: tables giving the coefficients and t-ratios of the models, the statistics for the test sets and the full data set and descriptors…
inferred← citeshttps://doi.org/10.1039/d4ra05342gopenalex-snapshot
Robust and predictive 3D-QSAR models for predicting the activities of novel oxadiazole derivatives as multifunctional anti-Alzheimer agents
inferred← citeshttps://doi.org/10.1039/d4ta03547jopenalex-snapshot
Explainable optimized 3D-MoRSE descriptors for the power conversion efficiency prediction of molecular passivated perovskite solar cells through machine learning
inferred← citeshttps://doi.org/10.1055/s-0043-108553openalex-snapshot
QSAR Study of Artemisinin Analogues as Antimalarial Drugs by Neural Network and Replacement Method
inferred← citeshttps://doi.org/10.1070/rc1999v068n06abeh000425openalex-snapshot
Molecular structure descriptors in the computer-aided design of biologically active compounds
inferred← citeshttps://doi.org/10.1070/rc1999v068n07abeh000516openalex-snapshot
Expert systems for structure elucidation of organic molecules by spectral methods
inferred← citeshttps://doi.org/10.1080/00319104.2014.915710openalex-snapshot
QSPR prediction of gas-to-methanol solvation enthalpy of organic compounds using replacement method and support vector machine
inferred← citeshttps://doi.org/10.1080/07391102.2016.1234413openalex-snapshot
Structure-based QSAR, molecule design and bioassays of protease-activated receptor 1 inhibitors
inferred← citeshttps://doi.org/10.1080/07391102.2017.1418679openalex-snapshot
Structural refinement and prediction of potential CCR2 antagonists through validated multi-QSAR modeling studies
inferred← citeshttps://doi.org/10.1080/08927020903096064openalex-snapshot
Accurate quantitative structure–property relationship analysis for prediction of nematic transition temperatures in thermotropic liquid crystals
inferred← citeshttps://doi.org/10.1080/08927022.2010.506513openalex-snapshot
Artificial neural network-based QSPR study on absorption maxima of organic dyes for dye-sensitised solar cells
inferred← citeshttps://doi.org/10.1080/10629369808039147openalex-snapshot
Pharmacophores in Drug Design and Discovery
inferred← citeshttps://doi.org/10.1080/1062936x.2012.762425openalex-snapshot
Improvement of carcinogenicity prediction performances based on sensitivity analysis in variable selection of SVM models
inferred← citeshttps://doi.org/10.1080/1062936x.2018.1537301openalex-snapshot
In silico study directed towards identification of novel high-affinity inhibitors targeting an oncogenic protein: BRD4-BD1
inferred← citeshttps://doi.org/10.1080/14756360802421094openalex-snapshot
Insights through AM1 calculations into the structural requirement ofN-hydroxythiosemicarbazone analogs as anti-tubercular agents
inferred← citeshttps://doi.org/10.1080/14756360802565486openalex-snapshot
Exploration of QSAR modelling techniques and their combination to rationalize the physicochemical characters of nitrophenyl derivatives towards aldose reductase inhibition
inferred← citeshttps://doi.org/10.1080/1536383x.2023.2186402openalex-snapshot
Intelligent interpretation of the astronomical UIE bands: the spectra similarity
inferred← citeshttps://doi.org/10.1093/bioinformatics/16.5.465openalex-snapshot
BIND—a data specification for storing and describing biomolecular interactions, molecular complexes and pathways
inferred← citeshttps://doi.org/10.1093/bioinformatics/bti1055openalex-snapshot
Kernels for small molecules and the prediction of mutagenicity, toxicity and anti-cancer activity
inferred← citeshttps://doi.org/10.1093/bioinformatics/bti683openalex-snapshot
ChemDB: a public database of small molecules and related chemoinformatics resources
inferred← citeshttps://doi.org/10.1107/s0108768104028344openalex-snapshot
Method for the computational comparison of crystal structures
inferred← citeshttps://doi.org/10.1107/s0907444904011679openalex-snapshot
PRODRG: a tool for high-throughput crystallography of protein–ligand complexes
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2008.00716.xopenalex-snapshot
Docking and Quantitative Structure–Activity Relationship Studies for the Bisphenylbenzimidazole Family of Non‐Nucleoside Inhibitors of HIV‐1 Reverse Transcriptase
inferred← citeshttps://doi.org/10.1142/9789812772435_0015openalex-snapshot
BIOSPIDER: A WEB SERVER FOR AUTOMATING METABOLOME ANNOTATIONS
inferred← citeshttps://doi.org/10.1155/2013/908586openalex-snapshot
Prediction of Gas Chromatography‐Mass Spectrometry Retention Times of Pesticide Residues by Chemometrics Methods
inferred← citeshttps://doi.org/10.11606/t.46.2015.tde-20072015-154316openalex-snapshot
Citotoxicidade e atividade herbicida de análogos sintéticos de 2-acil-cicloexano-1,3-dionas de espécies de Peperomia
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/10.11606/t.9.2017.tde-16082017-180006openalex-snapshot
Modelagem molecular aplicada à cosmetologia: planejamento de compostos antienvelhecimento
inferred← citeshttps://doi.org/10.1186/s13321-016-0122-xopenalex-snapshot
Examining the predictive accuracy of the novel 3D N-linear algebraic molecular codifications on benchmark datasets
inferred← citeshttps://doi.org/10.1186/s13321-024-00937-7openalex-snapshot
Deepmol: an automated machine and deep learning framework for computational chemistry
inferred← citeshttps://doi.org/10.12816/0027948openalex-snapshot
QSPR Study of the Water Solubility of a Diverse Set of Agrochemicals : Hybrid ( GA / MLR ) Approach = Etude QSPR de la Solubilité Aqueuse d'un Ensemble de Divers Produits Agrochimiques : Approche Hybride ( AG / RLM )
inferred← citeshttps://doi.org/10.1360/zb2011-v41-i05-p893-899openalex-snapshot
基于启发式变量筛选方法研究与雌激素β受体结合的化合物结构与活性之间的关系
inferred← citeshttps://doi.org/10.1590/s1984-82502011000200005openalex-snapshot
13C NMR spectral data and molecular descriptors to predict the antioxidant activity of flavonoids
inferred← citeshttps://doi.org/10.17344/acsi.2015.1605openalex-snapshot
Synthesis, QSAR, and Molecular Dynamics Simulation of Amidino-substituted Benzimidazoles as Dipeptidyl Peptidase III Inhibitors
inferred← citeshttps://doi.org/10.20517/jmi.2024.61openalex-snapshot
A new simple and efficient molecular descriptor for the fast and accurate prediction of log P
inferred← citeshttps://doi.org/10.2174/0929867324666171107101035openalex-snapshot
The In Silico Drug Discovery Toolbox: Applications in Lead Discovery and Optimization
inferred← citeshttps://doi.org/10.2174/157018012803307969openalex-snapshot
Sesquiterpene Lactones with Anti-Hepatitis C Virus Activity Using Molecular Descriptors
inferred← citeshttps://doi.org/10.2174/157340612804075043openalex-snapshot
Molecular Features for Antitrypanosomal Activity of Thiosemicarbazones Revealed by OPS-PLS QSAR Studies
inferred← citeshttps://doi.org/10.2174/978160805379711201010119openalex-snapshot
Bridging Chemical and Biological Space: QSAR Probing Using 3D Molecular Descriptors
inferred← citeshttps://doi.org/10.2477/jccj.2011-0002openalex-snapshot
Prediction of Carcinogenicity of Chemical Substances with Support Vector Machine
inferred← citeshttps://doi.org/10.2478/s11696-009-0080-0openalex-snapshot
Study of physicochemical properties-antitubercular activity relationship of naphthalene-1,4-dione analogs: A QSAR approach
inferred← citeshttps://doi.org/10.2478/v10007-012-0024-zopenalex-snapshot
Quantitative structure-pharmacokinetic relationship (QSPkP) analysis of the volume of distribution values of anti-infective agents from j group of the ATC classification in humans
inferred← citeshttps://doi.org/10.29252/iau.28.3.181openalex-snapshot
Prediction of anti-cancer activity of 1,8-naphthyridin derivatives by using of genetic algorithm-stepwise multiple linear regression
inferred← citeshttps://doi.org/10.3233/ifs-2006-00296openalex-snapshot
Optimization study with ligand-design interval rules
inferred← citeshttps://doi.org/10.33549/physiolres.930597openalex-snapshot
The computer modelling of human TRH receptor, TRH and TRH-like peptides.
inferred← citeshttps://doi.org/10.3390/metabo7040054openalex-snapshot
Modelling of Hydrophilic Interaction Liquid Chromatography Stationary Phases Using Chemometric Approaches
inferred← citeshttps://doi.org/10.3390/molecules17044684openalex-snapshot
Self-Organizing Maps of Molecular Descriptors for Sesquiterpene Lactones and Their Application to the Chemotaxonomy of the Asteraceae Family
inferred← citeshttps://doi.org/10.35537/10915/41587openalex-snapshot
Desarrollo y aplicación de la teoría QSAR/QSPR
inferred← citeshttps://doi.org/10.3797/scipharm.0810-01openalex-snapshot
Insight into the Structural Requirement of 2-Alkyl-4-(biphenylmethoxy)quinolines as Nonpeptide Angiotensin II Receptor Antagonists: A QSAR Approach
inferred← citeshttps://doi.org/10.3797/scipharm.0901-30openalex-snapshot
QSAR Study on 6-Substituted Benzimidazoles: An Insight into the Structural Requirement for the Angiotensin II AT1 Receptor Antagonist
inferred← citeshttps://doi.org/10.3797/scipharm.1105-03openalex-snapshot
Molecular Modeling on Structure-Function Analysis of Human Progesterone Receptor Modulators
inferred← citeshttps://doi.org/10.3923/ajb.2008.330.336openalex-snapshot
Rationalization of Physicochemical Property of Some Substituted Benzimidazole Bearing Acidic Heterocyclic Towards Angiotensin II Antagonist: A QSAR Approach
inferred← citeshttps://doi.org/10.4155/fmc.16.11openalex-snapshot
Optimizing the Macrocyclic Diterpenic Core Toward the Reversal of Multidrug Resistance in Cancer
inferred← citeshttps://doi.org/10.47749/t/unicamp.2016.977145openalex-snapshot
Estudo QSAR da artemisinina e derivados com atividade antimalárica
inferred← citeshttps://doi.org/10.48550/arxiv.0907.1531openalex-snapshot
A new protein binding pocket similarity measure based on comparison of 3D atom clouds: application to ligand prediction
inferred← citeshttps://doi.org/10.5012/bkcs.2011.32.11.3865openalex-snapshot
QSPR Study of the Absorption Maxima of Azobenzene Dyes
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