On the public citation graph
Structure/Response Correlations and Similarity/Diversity Analysis by GETAWAY Descriptors. 1. Theory of the Novel 3D Molecular Descriptors
0 signed · 472 inferred · view as graph
Inferred edges come from two machine sources: sweeps of open repository metadata (mostly SSRN and Zenodo), and a bulk OpenAlex citation snapshot. Every row below is labelled with the one it came from. Neither is a complete citation index — absence here is not evidence of absence.
Is this your work? Sign in with ORCID and put your name on the
claims that are yours.
Reference health. See whether every reference in this work resolves to a
known work and none has been retracted — and get a dated CiteStamped
badge you can embed.
What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/(sici)1097-461x(1999)75:6<1017::aid-qua6>3.0.co;2-copenalex-snapshot
On a characterization of the folding of proteins
inferredcites →https://doi.org/10.1002/0470116447openalex-snapshot
Reviews in Computational Chemistry
inferredcites →https://doi.org/10.1002/9783527613106openalex-snapshot
Handbook of Molecular Descriptors
inferredcites →https://doi.org/10.1002/cem.1180060506openalex-snapshot
Genetic algorithms as a strategy for feature selection
inferredcites →https://doi.org/10.1002/cem.1180080405openalex-snapshot
New molecular descriptors for 2D and 3D structures. Theory
inferredcites →https://doi.org/10.1002/cem.1180080406openalex-snapshot
Generalized rank annihilation method. III: Practical implementation
inferredcites →https://doi.org/10.1002/jps.2600760325openalex-snapshot
Molecular Connectivity in Structure–activity Analysis
inferredcites →https://doi.org/10.1002/pol.1958.1202912012openalex-snapshot
The configurational statistics of polymeric chains
inferredcites →https://doi.org/10.1002/qsar.19850040304openalex-snapshot
A Method for Determining the Theoretical Carcinogenicity of Polycyclic Aromatic Hydrocarbons
inferredcites →https://doi.org/10.1007/bf00540030openalex-snapshot
Discrimination and ordering of chemical structures by the number of walks
inferredcites →https://doi.org/10.1007/bf01164642openalex-snapshot
Design of topological indices. Part 4. Reciprocal distance matrix, related local vertex invariants and topological indices
inferredcites →https://doi.org/10.1007/bf01166361openalex-snapshot
On the three-dimensional wiener number. A comment
inferredcites →https://doi.org/10.1007/bf01169597openalex-snapshot
On the three-dimensional wiener number
inferredcites →https://doi.org/10.1007/bf01205338openalex-snapshot
A new approach for devising local graph invariants: Derived topological indices with low degeneracy and good correlation ability
inferredcites →https://doi.org/10.1016/0009-2614(93)87094-jopenalex-snapshot
Novel molecular descriptor for structure—property studies
inferredcites →https://doi.org/10.1016/0166-1280(88)80106-4openalex-snapshot
Graph theory and topology in chemistry
inferredcites →https://doi.org/10.1016/0166-1280(91)85053-aopenalex-snapshot
Correlation of enthalphy of octanes with orthogonal connectivity indices
inferredcites →https://doi.org/10.1021/ac9611071openalex-snapshot
Infrared Spectra Simulation of Substituted Benzene Derivatives on the Basis of a 3D Structure Representation
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/ja00402a072openalex-snapshot
Selective epoxidation of olefins by molybdenum porphyrin catalyzed peroxy-bond heterolysis
inferredcites →https://doi.org/10.1021/ja00856a001openalex-snapshot
Characterization of molecular branching
inferredcites →https://doi.org/10.1021/ja00856a002openalex-snapshot
Importance of nonbonded attraction in the stereochemistry of the SN2' reaction
inferredcites →https://doi.org/10.1021/jp953224qopenalex-snapshot
Correlation of Boiling Points with Molecular Structure. 1. A Training Set of 298 Diverse Organics and a Test Set of 9 Simple Inorganics
inferredcites →https://doi.org/10.1080/10629369708039123openalex-snapshot
Novel Indices for the Topological Complexity of Molecules
inferredcites →https://doi.org/10.1093/jaoac/45.2.508openalex-snapshot
Physical Chemistry of Macromolecules.
inferredcites →https://doi.org/10.1515/zpch-1980-0150openalex-snapshot
Eine Bemerkung zu dem Randicschen „Molekularen Bindungs- Index (Molecular Connectivity Index)”
inferredcites →https://doi.org/10.5860/choice.27-0936openalex-snapshot
Genetic algorithms in search, optimization, and machine learning
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9781118131411.ch5openalex-snapshot
Molecular Descriptors for Biological Systems
inferred← citeshttps://doi.org/10.1002/9781119819783.ch3openalex-snapshot
Machine Learning Search for Suitable Structure Directing Agents for the Synthesis of Beta ( BEA ) Zeolite Using Molecular Topology and Monte Carlo Techniques
inferred← citeshttps://doi.org/10.1002/9783527618279.ch37openalex-snapshot
Descriptors from Molecular Geometry
inferred← citeshttps://doi.org/10.1002/9783527645121.ch2openalex-snapshot
Developing Best Practices for Descriptor‐Based Property Prediction: Appropriate Matching of Datasets, Descriptors, Methods, and Expectations
inferred← citeshttps://doi.org/10.1002/app.34255openalex-snapshot
Quantitative structure‐property relationships studies on free‐radical polymerization chain‐transfer constants for styrene
inferred← citeshttps://doi.org/10.1002/ardp.201000034openalex-snapshot
Models for Prediction of V600EBRAF and Melanoma Cells Growth Inhibitory Activities of Pyridoimidazolones
inferred← citeshttps://doi.org/10.1002/ardp.201200088openalex-snapshot
Quantitative Structure–Activity Relationship Analysis of a Series of Human Renal Organic Anion Transporter Inhibitors
inferred← citeshttps://doi.org/10.1002/ardp.201400076openalex-snapshot
In VitroandIn SilicoStudies to Explore Structural Features of Flavonoids for Aldehyde Oxidase Inhibition
inferred← citeshttps://doi.org/10.1002/cbdv.202501624openalex-snapshot
Chemical Composition and QSRR Analysis of Essential Oil of Algerian Scabiosa Daucoïdes Desf
inferred← citeshttps://doi.org/10.1002/cem.1283openalex-snapshot
A knowledge‐based approach for screening chemical structures within de novo molecular evolution
inferred← citeshttps://doi.org/10.1002/cem.3131openalex-snapshot
Four‐dimensional quantitative structure‐activity analysis of 1,4‐naphthoquinone derivatives tested against HL‐60 human promyelocytic leukemia cells
inferred← citeshttps://doi.org/10.1002/chem.202100922openalex-snapshot
Quantitative Structure‐Property Relationship Modelling for the Prediction of Singlet Oxygen Generation by Heavy‐Atom‐Free BODIPY Photosensitizers**
inferred← citeshttps://doi.org/10.1002/cmdc.200600186openalex-snapshot
Prediction of Tyrosinase Inhibition Activity Using Atom‐Based Bilinear Indices
inferred← citeshttps://doi.org/10.1002/cphc.201300659openalex-snapshot
Establishing Consistent van der Waals Volumes of Polyatomic Ions from Crystal Structures
inferred← citeshttps://doi.org/10.1002/ddr.20044openalex-snapshot
Statistical learning approach for predicting specific pharmacodynamic, pharmacokinetic, or toxicological properties of pharmaceutical agents
inferred← citeshttps://doi.org/10.1002/elps.200410343openalex-snapshot
Quantitative structure property relationship study of the electrophoretic mobilities of some benzoic acids derivatives in different carrier electrolyte compositions
inferred← citeshttps://doi.org/10.1002/fam.2673openalex-snapshot
Quantitative structure‐property relationship modeling of phosphoric polyester char formation
inferred← citeshttps://doi.org/10.1002/jcc.20964openalex-snapshot
Bond‐based 3D‐chiral linear indices: Theory and QSAR applications to central chirality codification
inferred← citeshttps://doi.org/10.1002/jcc.21707openalex-snapshot
PaDEL‐descriptor: An open source software to calculate molecular descriptors and fingerprints
inferred← citeshttps://doi.org/10.1002/jccs.200800174openalex-snapshot
A New Set of Amino Acid Descriptors for the Development of Quantitative Sequence‐Activity Modelings of HLA‐A*0201 Restrictive CTL Epitopes
inferred← citeshttps://doi.org/10.1002/jccs.202100050openalex-snapshot
A quantitative structure–activity relationship study on CXL017 derivatives as effective drugs for cancer treatment
inferred← citeshttps://doi.org/10.1002/jms.3000openalex-snapshot
Quantitative structure–property prediction of ion‐molecule rate constants for proton transfer reaction between H3O+ and volatile organic compound
inferred← citeshttps://doi.org/10.1002/jps.20232openalex-snapshot
Quantitative Structure-Pharmacokinetic Relationships for Drug Distribution Properties by Using General Regression Neural Network
inferred← citeshttps://doi.org/10.1002/jps.20985openalex-snapshot
Machine learning approaches for predicting compounds that interact with therapeutic and ADMET related proteins
inferred← citeshttps://doi.org/10.1002/jps.21122openalex-snapshot
Estimation of ADME Properties in Drug Discovery: Predicting Caco-2 Cell Permeability Using Atom-Based Stochastic and Non-stochastic Linear Indices
inferred← citeshttps://doi.org/10.1002/jssc.200900879openalex-snapshot
Estimation of chromatographic lipophilicity of bile acids and their derivatives by reversed‐phase thin layer chromatography
inferred← citeshttps://doi.org/10.1002/jssc.201000105openalex-snapshot
Extraction, separation and quantitative structure–retention relationship modeling of essential oils in three herbs
inferred← citeshttps://doi.org/10.1002/mats.200700067openalex-snapshot
Accurate Prediction of θ (Lower Critical Solution Temperature) in Polymer Solutions Based on 3D Descriptors and Artificial Neural Networks
inferred← citeshttps://doi.org/10.1002/minf.201000118openalex-snapshot
In Silico Prediction of Caco‐2 Cell Permeability by a Classification QSAR Approach
inferred← citeshttps://doi.org/10.1002/minf.201300173openalex-snapshot
Discrete Derivatives for Atom‐Pairs as a Novel Graph‐Theoretical Invariant for Generating New Molecular Descriptors: Orthogonality, Interpretation and QSARs/QSPRs on Benchmark Databases
inferred← citeshttps://doi.org/10.1002/minf.201800119openalex-snapshot
An Approach to Identify New Insecticides Against Myzus Persicae. In silico Study Based on Linear and Non‐linear Regression Techniques
inferred← citeshttps://doi.org/10.1002/minf.201800147openalex-snapshot
QSAR Analysis of a Series of Hydantoin‐based Androgen Receptor Modulators and Corresponding Binding Affinities
inferred← citeshttps://doi.org/10.1002/minf.202060030openalex-snapshot
Multiple Conformer Descriptors for QSAR Modeling
inferred← citeshttps://doi.org/10.1002/minf.70050openalex-snapshot
Mixture‐Quantitative Structure–Property Relationship Approaches for Jet Fuel‐Component Blends: A Review
inferred← citeshttps://doi.org/10.1002/qsar.200390026openalex-snapshot
QSAR Prediction of Ozone Tropospheric Degradation
inferred← citeshttps://doi.org/10.1002/qsar.200390027openalex-snapshot
QSAR Modeling of Bioconcentration Factor by theoretical molecular descriptors
inferred← citeshttps://doi.org/10.1002/qsar.200530123openalex-snapshot
An Update of the BCF QSAR Model Based on Theoretical Molecular Descriptors
inferred← citeshttps://doi.org/10.1002/qsar.200610156openalex-snapshot
Atom‐Based 2D Quadratic Indices in Drug Discovery of Novel Tyrosinase Inhibitors: Results of In Silico Studies Supported by Experimental Results
inferred← citeshttps://doi.org/10.1002/qsar.200610165openalex-snapshot
Discovery of Novel Trichomonacidals Using LDA‐Driven QSAR Models and Bond‐Based Bilinear Indices as Molecular Descriptors
inferred← citeshttps://doi.org/10.1002/qsar.200710102openalex-snapshot
Review of Literature‐Based Quantitative Structure–Activity Relationship Models for Bioconcentration
inferred← citeshttps://doi.org/10.1002/qsar.200810145openalex-snapshot
1‐(3‐(4‐Arylpiperazin‐1‐yl)‐propyl)‐Pyrrolidin‐2‐one Derivatives as α1‐Adrenoceptor Antagonists: A QSAR Study
inferred← citeshttps://doi.org/10.1002/qsar.200960038openalex-snapshot
QSAR of Clerodane Diterpenoids with Cytotoxic and Antitumoral Activity Against V‐79 Cells
inferred← citeshttps://doi.org/10.1002/qua.22392openalex-snapshot
Bond‐extended stochastic and nonstochastic bilinear indices. I. QSPR/QSAR applications to the description of properties/activities of small‐medium size organic compounds
inferred← citeshttps://doi.org/10.1002/qua.27259openalex-snapshot
QSPR study to predict some of quantum chemical properties of anticancer imidazo[4,5‐b]pyridine derivatives using genetic algorithm multiple linear regression and molecular descriptors
inferred← citeshttps://doi.org/10.1007/978-1-0716-0150-1_32openalex-snapshot
alvaDesc: A Tool to Calculate and Analyze Molecular Descriptors and Fingerprints
inferred← citeshttps://doi.org/10.1007/978-1-0716-1209-5_2openalex-snapshot
Molecular Scaffold Hopping via Holistic Molecular Representation
inferred← citeshttps://doi.org/10.1007/978-1-4020-9783-6_12openalex-snapshot
Chemometric Methods and Theoretical Molecular Descriptors in Predictive QSAR Modeling of the Environmental Behavior of Organic Pollutants
inferred← citeshttps://doi.org/10.1007/978-1-4939-7899-1_1openalex-snapshot
Molecular Descriptors for Structure–Activity Applications: A Hands-On Approach
inferred← citeshttps://doi.org/10.1007/978-1-4939-8639-2_5openalex-snapshot
Impact of Molecular Descriptors on Computational Models
inferred← citeshttps://doi.org/10.1007/978-1-61779-965-5_6openalex-snapshot
Applications and Limitations of In Silico Models in Drug Discovery
inferred← citeshttps://doi.org/10.1007/978-3-031-81728-1_3openalex-snapshot
Role of Cheminformatics and Chemometrics in Drug design and Discovery
inferred← citeshttps://doi.org/10.1007/978-3-319-56850-8_1openalex-snapshot
Towards the Revival of Interpretable QSAR 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/10.1007/978-981-16-5180-9_17openalex-snapshot
Quantitative Structure-Property Relationship (QSPR) Modeling Applications in Formulation Development
inferred← citeshttps://doi.org/10.1007/s00044-009-9166-zopenalex-snapshot
Comparative QSTR study of saturated alcohols based on topological, constitutional, geometrical, and getaway descriptors
inferred← citeshttps://doi.org/10.1007/s00044-011-9920-xopenalex-snapshot
Development of QSAR model for prediction of fold selectivity of phenyl benzoxazole as estrogen receptor inhibitors
inferred← citeshttps://doi.org/10.1007/s00044-013-0716-zopenalex-snapshot
Quantitative structure–property relationship study on the intercalation of anticancer drugs with ct-DNA
inferred← citeshttps://doi.org/10.1007/s00044-013-0821-zopenalex-snapshot
QSAR study of Nav1.7 antagonists by multiple linear regression method based on genetic algorithm (GA–MLR)
inferred← citeshttps://doi.org/10.1007/s00044-014-1246-zopenalex-snapshot
QSAR and docking studies of some 1,2,3,4-tetrahydropyrimidines: evaluation of gp41 as possible target for anti-HIV-1 activity
inferred← citeshttps://doi.org/10.1007/s00044-016-1650-7openalex-snapshot
Quantitative structure-toxicity relationships and molecular highlights about Aedes aegypti larvicidal activity of monoterpenes and related compounds
inferred← citeshttps://doi.org/10.1007/s00044-016-1696-6openalex-snapshot
Structural features of guinea pig aldehyde oxidase inhibitory activities of flavonoids explored using QSAR and molecular modeling studies
inferred← citeshttps://doi.org/10.1007/s00044-016-1751-3openalex-snapshot
Probing the structural requirements for thyroid hormone receptor inhibitory activity of sulfonylnitrophenylthiazoles (SNPTs) using 2D-QSAR and 3D-QSAR approaches
inferred← citeshttps://doi.org/10.1007/s00044-017-1906-xopenalex-snapshot
Development and application of novel molecular descriptors for predicting biological activity
inferred← citeshttps://doi.org/10.1007/s00204-025-04234-6openalex-snapshot
Projection-based molecular feature maps for CNN-driven nephrotoxicity prediction
inferred← citeshttps://doi.org/10.1007/s00216-004-2762-3openalex-snapshot
Total ranking models by the genetic algorithm variable subset selection (GA?VSS) approach for environmental priority settings
inferred← citeshttps://doi.org/10.1007/s00216-019-01744-yopenalex-snapshot
Quantitative structure-property relationship modeling of polar analytes lacking UV chromophores to charged aerosol detector response
inferred← citeshttps://doi.org/10.1007/s00706-009-0225-4openalex-snapshot
Quantitative structure–activity relationship study of nonpeptide antagonists of CXCR2 using stepwise multiple linear regression analysis
inferred← citeshttps://doi.org/10.1007/s00706-011-0493-7openalex-snapshot
QSAR study on the interactions between antibiotic compounds and DNA by a hybrid genetic-based support vector machine
inferred← citeshttps://doi.org/10.1007/s00706-011-0528-0openalex-snapshot
In silico cytotoxicity estimation of ionic liquids based on their two- and three-dimensional structural descriptors
inferred← citeshttps://doi.org/10.1007/s00706-012-0816-3openalex-snapshot
In silico classification and virtual screening of maleimide derivatives using projection to latent structures discriminant analysis (PLS-DA) and hybrid docking
inferred← citeshttps://doi.org/10.1007/s00726-009-0287-yopenalex-snapshot
ST-scale as a novel amino acid descriptor and its application in QSAM of peptides and analogues
inferred← citeshttps://doi.org/10.1007/s00726-024-03381-xopenalex-snapshot
Hybrid 2D/3D-quantitative structure–activity relationship studies on the bioactivities and molecular mechanism of antibacterial peptides
inferred← citeshttps://doi.org/10.1007/s00894-005-0014-xopenalex-snapshot
Linear and nonlinear modeling of antifungal activity of some heterocyclic ring derivatives using multiple linear regression and Bayesian-regularized neural networks
inferred← citeshttps://doi.org/10.1007/s00894-008-0293-0openalex-snapshot
Modeling the excitation wavelengths (λex) of boronic acids
inferred← citeshttps://doi.org/10.1007/s00894-017-3444-3openalex-snapshot
New consensus multivariate models based on PLS and ANN studies of sigma-1 receptor antagonists
inferred← citeshttps://doi.org/10.1007/s10600-005-0113-zopenalex-snapshot
QSAR Analysis of the Structure—Toxicity Relationship of Aconitum and Delphinium Diterpene Alkaloids
inferred← citeshttps://doi.org/10.1007/s10822-006-9089-4openalex-snapshot
Bond-based global and local (bond, group and bond-type) quadratic indices and their applications to computer-aided molecular design. 1. QSPR studies of diverse sets of organic chemicals
inferred← citeshttps://doi.org/10.1007/s10822-006-9094-7openalex-snapshot
Bond-based 2D TOMOCOMD-CARDD approach for drug discovery: aiding decision-making in ‘in silico’ selection of new lead tyrosinase inhibitors
inferred← citeshttps://doi.org/10.1007/s10822-008-9171-1openalex-snapshot
Bond-based linear indices in QSAR: computational discovery of novel anti-trichomonal compounds
inferred← citeshttps://doi.org/10.1007/s10822-011-9425-1openalex-snapshot
Docking and quantitative structure–activity relationship studies for 3-fluoro-4-(pyrrolo[2,1-f][1,2,4]triazin-4-yloxy)aniline, 3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)aniline, and 4-(4-amino-2-fluorophenoxy)-2-pyridinylamine derivatives as c-Met kinase inhibitors
inferred← citeshttps://doi.org/10.1007/s10822-024-00567-zopenalex-snapshot
Development of QSARs for cysteine-containing di- and tripeptides with antioxidant activity:influence of the cysteine position
inferred← citeshttps://doi.org/10.1007/s10847-010-9881-6openalex-snapshot
Application of GA-MLR method in QSPR modeling of stability constants of diverse 15-crown-5 complexes with sodium cation
inferred← citeshttps://doi.org/10.1007/s10847-013-0337-7openalex-snapshot
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/s10847-014-0472-9openalex-snapshot
Application of QSPR for prediction of the complexation stabilities of Sm(III) with ionophores applied in lanthanoid sensors
inferred← citeshttps://doi.org/10.1007/s10910-008-9386-3openalex-snapshot
3D-chiral (2.5) atom-based TOMOCOMD-CARDD descriptors: theory and QSAR applications to central chirality codification
inferred← citeshttps://doi.org/10.1007/s10910-008-9389-0openalex-snapshot
Novel 2D TOMOCOMD-CARDD molecular descriptors: atom-based stochastic and non-stochastic bilinear indices and their QSPR applications
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/s10910-019-01036-xopenalex-snapshot
Novel criteria for elimination of the outliers in QSPR studies, when the ‘forward stepwise’ procedure is used
inferred← citeshttps://doi.org/10.1007/s10973-013-3465-9openalex-snapshot
A chemical structure-based model for estimating speed of sound in liquids
inferred← citeshttps://doi.org/10.1007/s10989-011-9258-8openalex-snapshot
QSAR Study on Insect Neuropeptide Potencies Based on a Novel Set of Parameters of Amino Acids by Using OSC-PLS Method
inferred← citeshttps://doi.org/10.1007/s11030-006-8697-1openalex-snapshot
Molecular similarity and diversity in chemoinformatics: From theory to applications
inferred← citeshttps://doi.org/10.1007/s11030-009-9129-9openalex-snapshot
Design of novel antituberculosis compounds using graph-theoretical and substructural approaches
inferred← citeshttps://doi.org/10.1007/s11030-009-9140-1openalex-snapshot
Docking and quantitative structure–activity relationship studies for sulfonyl hydrazides as inhibitors of cytosolic human branched-chain amino acid aminotransferase
inferred← citeshttps://doi.org/10.1007/s11030-009-9201-5openalex-snapshot
Bond-based linear indices of the non-stochastic and stochastic edge-adjacency matrix. 1. Theory and modeling of ChemPhys properties of organic molecules
inferred← citeshttps://doi.org/10.1007/s11030-010-9268-zopenalex-snapshot
Oral LD50 toxicity modeling and prediction of per- and polyfluorinated chemicals on rat and mouse
inferred← citeshttps://doi.org/10.1007/s11030-010-9274-1openalex-snapshot
Novel coumarin-based tyrosinase inhibitors discovered by OECD principles-validated QSAR approach from an enlarged, balanced database
inferred← citeshttps://doi.org/10.1007/s11030-013-9483-5openalex-snapshot
Docking and quantitative structure–activity relationship of oxadiazole derivates as inhibitors of GSK3 $$\upbeta $$ β
inferred← citeshttps://doi.org/10.1007/s11030-014-9517-7openalex-snapshot
Trends in information theory-based chemical structure codification
inferred← citeshttps://doi.org/10.1007/s11030-017-9735-xopenalex-snapshot
Combined molecular docking and QSAR study of fused heterocyclic herbicide inhibitors of D1 protein in photosystem II of plants
inferred← citeshttps://doi.org/10.1007/s11030-020-10080-8openalex-snapshot
Introducing a pyrazolopyrimidine as a multi-tyrosine kinase inhibitor, using multi-QSAR and docking methods
inferred← citeshttps://doi.org/10.1007/s11030-021-10261-zopenalex-snapshot
Molecular insights on ABL kinase activation using tree-based machine learning models and molecular docking
inferred← citeshttps://doi.org/10.1007/s11094-005-0102-3openalex-snapshot
Relationship Between Structure and Hepatoprotector Activity of Adamantane Derivatives. Part 2. Application of Autocorrelative, Substructural, and 3D Molecular Descriptors
inferred← citeshttps://doi.org/10.1007/s11224-011-9874-0openalex-snapshot
Docking, molecular dynamics simulation studies, and structure-based QSAR model on cytochrome P450 2A6 inhibitors
inferred← citeshttps://doi.org/10.1007/s11224-017-1072-2openalex-snapshot
A molecular modeling study of combretastatin-like chalcones as anticancer agents using PLS, ANN and consensus models
inferred← citeshttps://doi.org/10.1007/s11224-018-1096-2openalex-snapshot
Prediction of density of energetic cocrystals based on QSPR modeling using artificial neural network
inferred← citeshttps://doi.org/10.1007/s11224-018-1110-8openalex-snapshot
Classical and 3D QSAR studies of larvicidal monoterpenes against Aedes aegypti: new molecular insights for the rational design of more active compounds
inferred← citeshttps://doi.org/10.1007/s11356-014-3182-3openalex-snapshot
Comparative performance of descriptors in a multiple linear and Kriging models: a case study on the acute toxicity of organic chemicals to algae
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/s11696-023-02994-yopenalex-snapshot
In silico design, docking simulation, and ANN-QSAR model for predicting the anticoagulant activity of thiourea isosteviol compounds as FXa inhibitors
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/s13738-011-0004-0openalex-snapshot
QSPR study of charge–transfer complexes of some organic donors with p-chloranil using PLSR and MLR
inferred← citeshttps://doi.org/10.1007/s13738-012-0083-6openalex-snapshot
Quantitative structure–activity relationships study of tyrosinase inhibitors using logistic regression and artificial neural networks
inferred← citeshttps://doi.org/10.1007/s13738-013-0265-xopenalex-snapshot
Linear and nonlinear quantitative structure–property relationships modeling of charge–transfer complex formation of organic donors with iodine and iodine monochloride using partial least squares and radial basis function–partial least squares
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/10.1016/b978-0-12-409547-2.12345-5openalex-snapshot
Chemical Data Formats, Fingerprints, and Other Molecular Descriptions for Database Analysis and Searching
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.14703-1openalex-snapshot
Chemometrics for QSAR Modeling
inferred← citeshttps://doi.org/10.1016/b978-044452701-1.00007-7openalex-snapshot
Chemometrics in QSAR
inferred← citeshttps://doi.org/10.1016/c2014-1-02188-6openalex-snapshot
Comprehensive Medicinal Chemistry III
inferred← citeshttps://doi.org/10.1016/j.aca.2005.06.069openalex-snapshot
Exploring and modelling the responses of electrospray and atmospheric pressure chemical ionization techniques based on molecular descriptors
inferred← citeshttps://doi.org/10.1016/j.aca.2007.08.026openalex-snapshot
Investigation of retention behaviour of non-steroidal anti-inflammatory drugs in high-performance liquid chromatography by using quantitative structure–retention relationships
inferred← citeshttps://doi.org/10.1016/j.aca.2008.04.065openalex-snapshot
Prediction of air-to-blood partition coefficients of volatile organic compounds using genetic algorithm and artificial neural network
inferred← citeshttps://doi.org/10.1016/j.aca.2008.09.018openalex-snapshot
Quantitative structure–retention relationships of pesticides in reversed-phase high-performance liquid chromatography based on WHIM and GETAWAY molecular descriptors
inferred← citeshttps://doi.org/10.1016/j.aca.2009.07.048openalex-snapshot
Adsorption of s-triazines onto polybenzimidazole: A quantitative structure–property relationship investigation
inferred← citeshttps://doi.org/10.1016/j.addr.2015.03.014openalex-snapshot
Recent progresses in the exploration of machine learning methods as in-silico ADME prediction tools
inferred← citeshttps://doi.org/10.1016/j.arabjc.2011.03.006openalex-snapshot
A quantitative structure–activity relationship study on HIV-1 integrase inhibitors using genetic algorithm, artificial neural networks and different statistical methods
inferred← citeshttps://doi.org/10.1016/j.arabjc.2013.05.009openalex-snapshot
Quantitative structure activity relationship study of p38α MAP kinase inhibitors
inferred← citeshttps://doi.org/10.1016/j.atmosenv.2004.07.026openalex-snapshot
A tool for the assessment of VOC degradability by tropospheric oxidants starting from chemical structure
inferred← citeshttps://doi.org/10.1016/j.atmosenv.2010.05.021openalex-snapshot
Prediction of the adsorption capability onto activated carbon of a large data set of chemicals by local lazy regression method
inferred← citeshttps://doi.org/10.1016/j.biomaterials.2013.07.011openalex-snapshot
In silico design of anti-atherogenic biomaterials
inferred← citeshttps://doi.org/10.1016/j.bioorg.2020.103705openalex-snapshot
Development of a classification model for the antigenotoxic activity of flavonoids
inferred← citeshttps://doi.org/10.1016/j.bmc.2005.02.038openalex-snapshot
Quantitative structure–activity relationship to predict differential inhibition of aldose reductase by flavonoid compounds
inferred← citeshttps://doi.org/10.1016/j.bmc.2005.09.058openalex-snapshot
Affinity prediction on A1 adenosine receptor agonists: The chemometric approach
inferred← citeshttps://doi.org/10.1016/j.bmc.2005.11.024openalex-snapshot
Atom-based 3D-chiral quadratic indices. Part 2: Prediction of the corticosteroid-binding globulinbinding affinity of the 31 benchmark steroids data set
inferred← citeshttps://doi.org/10.1016/j.bmc.2005.12.048openalex-snapshot
2D Autocorrelation modeling of the negative inotropic activity of calcium entry blockers using Bayesian-regularized genetic neural networks
inferred← citeshttps://doi.org/10.1016/j.bmc.2006.06.016openalex-snapshot
Predicting antitrichomonal activity: A computational screening using atom-based bilinear indices and experimental proofs
inferred← citeshttps://doi.org/10.1016/j.bmc.2006.10.067openalex-snapshot
TOMOCOMD-CARDD descriptors-based virtual screening of tyrosinase inhibitors: Evaluation of different classification model combinations using bond-based linear indices
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.2007.02.013openalex-snapshot
Computational neural network analysis of the affinity of lobeline and tetrabenazine analogs for the vesicular monoamine transporter-2
inferred← citeshttps://doi.org/10.1016/j.bmc.2007.02.023openalex-snapshot
Novel 1-oxyl-2-substitutedphenyl-4,4,5,5-tetramethylimidazolines: Synthesis, selectively analgesic action, and QSAR analysis
inferred← citeshttps://doi.org/10.1016/j.bmc.2007.03.065openalex-snapshot
Adaptive neuro-fuzzy inference system (ANFIS): A new approach to predictive modeling in QSAR applications: A study of neuro-fuzzy modeling of PCP-based NMDA receptor antagonists
inferred← citeshttps://doi.org/10.1016/j.bmc.2007.05.034openalex-snapshot
Computational modeling tools for the design of potent antimalarial bisbenzamidines: Overcoming the antimalarial potential of pentamidine
inferred← citeshttps://doi.org/10.1016/j.bmc.2007.06.009openalex-snapshot
QSAR studies for the inhibition of the transmembrane isozymes XII and XIV of human carbonic anhydrase with a series of sulfonamides
inferred← citeshttps://doi.org/10.1016/j.bmc.2007.08.057openalex-snapshot
A novel QSAR model for prediction of apoptosis-inducing activity of 4-aryl-4-H-chromenes based on support vector machine
inferred← citeshttps://doi.org/10.1016/j.bmc.2007.11.029openalex-snapshot
QSAR modeling of the rodent carcinogenicity of nitrocompounds
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.bmc.2012.11.004openalex-snapshot
QSAR studies of sulfamate and sulfamide inhibitors targeting human carbonic anhydrase isozymes I, II, IX and XII
inferred← citeshttps://doi.org/10.1016/j.bmc.2014.01.036openalex-snapshot
Antiprotozoan lead discovery by aligning dry and wet screening: Prediction, synthesis, and biological assay of novel quinoxalinones
inferred← citeshttps://doi.org/10.1016/j.bmcl.2004.08.066openalex-snapshot
QSAR modeling of the MAO inhibitory activity of xanthones derivatives
inferred← citeshttps://doi.org/10.1016/j.bmcl.2005.09.085openalex-snapshot
New tyrosinase inhibitors selected by atomic linear indices-based classification models
inferred← citeshttps://doi.org/10.1016/j.bmcl.2013.06.099openalex-snapshot
Semisynthesis and quantitative structure–activity relationship (QSAR) study of some cholesterol-based hydrazone derivatives as insecticidal agents
inferred← citeshttps://doi.org/10.1016/j.carbpol.2012.02.016openalex-snapshot
A QSPR study of drug release from an arabinoxylan using ab initio optimization and neural networks
inferred← citeshttps://doi.org/10.1016/j.carres.2024.109147openalex-snapshot
Graph theoretical descriptors differentiate d-Mannose isomers in the principal component proposed feature space: A computational approach
inferred← citeshttps://doi.org/10.1016/j.chemolab.2003.10.003openalex-snapshot
A distance measure between models: a tool for similarity/diversity analysis of model populations
inferred← citeshttps://doi.org/10.1016/j.chemolab.2004.01.012openalex-snapshot
Quantitative structure–retention relationships XIV
inferred← citeshttps://doi.org/10.1016/j.chemolab.2004.11.001openalex-snapshot
A performance comparison of modern statistical techniques for molecular descriptor selection and retention prediction in chromatographic QSRR studies
inferred← citeshttps://doi.org/10.1016/j.chemolab.2005.12.002openalex-snapshot
Application of the replacement method as a novel variable selection strategy in QSAR. 1. Carcinogenic potential
inferred← citeshttps://doi.org/10.1016/j.chemolab.2006.04.010openalex-snapshot
Modelling the quality of enantiomeric separations based on molecular descriptors
inferred← citeshttps://doi.org/10.1016/j.chemolab.2008.02.006openalex-snapshot
Linear and nonlinear QSPR models to predict refractive indices of polymers from cyclic dimer structures
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.2016.02.003openalex-snapshot
Efficient way of designing fullerene derivatives based on simplified DFT calculations and QSPR modeling
inferred← citeshttps://doi.org/10.1016/j.chemolab.2016.03.023openalex-snapshot
Variable-selection approaches to generate QSAR models for a set of antichagasic semicarbazones and analogues
inferred← citeshttps://doi.org/10.1016/j.chemolab.2016.07.007openalex-snapshot
QSPR study on normal boiling point of acyclic oxygen containing organic compounds by radial basis function artificial neural network
inferred← citeshttps://doi.org/10.1016/j.chemolab.2024.105278openalex-snapshot
A review of quantitative structure-activity relationship: The development and current status of data sets, molecular descriptors and mathematical models
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2004.08.003openalex-snapshot
Ranking of aquatic toxicity of esters modelled by QSAR
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2005.07.002openalex-snapshot
The importance of outlier detection and training set selection for reliable environmental QSAR predictions
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2006.09.079openalex-snapshot
Linear QSAR regression models for the prediction of bioconcentration factors by physicochemical properties and structural theoretical molecular descriptors
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2008.02.033openalex-snapshot
Quantitative structure–toxicity relationship study of lethal concentration to tadpole (Bufo vulgaris formosus) for organophosphorous pesticides
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2008.05.024openalex-snapshot
A novel approach to predict aquatic toxicity from molecular structure
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2008.11.081openalex-snapshot
Determination and prediction of xenoestrogens by recombinant yeast-based assay and QSAR
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2011.04.021openalex-snapshot
Cytotoxicity estimation of ionic liquids based on their effective structural features
inferred← citeshttps://doi.org/10.1016/j.chroma.2009.08.079openalex-snapshot
Quantitative structure-retention relationship studies for taxanes including epimers and isomeric metabolites in ultra fast liquid chromatography
inferred← citeshttps://doi.org/10.1016/j.colsurfa.2004.03.027openalex-snapshot
Solvent molecular descriptors on poly(d, l-lactide-co-glycolide) particle size in emulsification–diffusion process
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2022.107694openalex-snapshot
A multilevel approach for screening natural compounds as an antiviral agent for COVID-19
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.csr.2003.06.002openalex-snapshot
The BEAM-project: prediction and assessment of mixture toxicities in the aquatic environment
inferred← citeshttps://doi.org/10.1016/j.dche.2025.100244openalex-snapshot
Machine learning for asphaltene polarizability: Evaluating molecular descriptors
inferred← citeshttps://doi.org/10.1016/j.drudis.2018.06.016openalex-snapshot
Neural network and deep-learning algorithms used in QSAR studies: merits and drawbacks
inferred← citeshttps://doi.org/10.1016/j.ecoenv.2021.112830openalex-snapshot
Prediction of phthalate acid esters degradation in soil using QSAR model: A combined consideration of soil properties and quantum chemical parameters
inferred← citeshttps://doi.org/10.1016/j.ejmech.2005.04.014openalex-snapshot
GETAWAY descriptors to predicting A2A adenosine receptors agonists
inferred← citeshttps://doi.org/10.1016/j.ejmech.2007.03.036openalex-snapshot
A chemometric study of the 5-HT1A receptor affinities presented by arylpiperazine compounds
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.2008.03.001openalex-snapshot
QSAR study of antioxidant activity of wine polyphenols
inferred← citeshttps://doi.org/10.1016/j.ejmech.2009.09.006openalex-snapshot
Application of genetic algorithm-support vector machine (GA-SVM) for prediction of BK-channels activity
inferred← citeshttps://doi.org/10.1016/j.ejmech.2010.07.017openalex-snapshot
Multivariate QSAR study on the antimutagenic activity of flavonoids against 3-NFA on Salmonella typhimurium TA98
inferred← citeshttps://doi.org/10.1016/j.ejmech.2010.07.050openalex-snapshot
Analysis of physico-chemical properties of substrates of ABC and MFS multidrug transporters of pathogenic Candida albicans
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.2011.04.057openalex-snapshot
Ligand-based discovery of novel trypanosomicidal drug-like compounds: In silico identification and experimental support
inferred← citeshttps://doi.org/10.1016/j.ejmech.2011.05.009openalex-snapshot
Could LogP be a principal determinant of biological activity in 18-crown-6 ethers? Synthesis of biologically active adamantane-substituted diaza-crowns
inferred← citeshttps://doi.org/10.1016/j.ejmech.2011.07.053openalex-snapshot
Discovery of novel anti-inflammatory drug-like compounds by aligning in silico and in vivo screening: The nitroindazolinone chemotype
inferred← citeshttps://doi.org/10.1016/j.ejmech.2015.03.063openalex-snapshot
Bond-based bilinear indices for computational discovery of novel trypanosomicidal drug-like compounds through virtual screening
inferred← citeshttps://doi.org/10.1016/j.ejps.2009.10.007openalex-snapshot
Computational discovery of novel trypanosomicidal drug-like chemicals by using bond-based non-stochastic and stochastic quadratic maps and linear discriminant analysis
inferred← citeshttps://doi.org/10.1016/j.ejps.2012.06.021openalex-snapshot
Quantitative structure–activity relationship prediction of blood-to-brain partitioning behavior using support vector machine
inferred← citeshttps://doi.org/10.1016/j.ejps.2021.106056openalex-snapshot
Application of in vitro PAMPA technique and in silico computational methods for blood-brain barrier permeability prediction of novel CNS drug candidates
showing the first 200 of 443 · page through all 443
Editorial review for independent work. ICSAC — the Institute for Complexity
Science and Advanced Computing — runs a structured editorial panel for researchers
publishing outside journals, and publishes on CiteStamp rails. Submission is free
and goes through ORCID: icsacinstitute.org/submit.