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The Characterization of Chemical Structures Using Molecular Properties. A Survey
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Short communication: QSAR of Catechol Analogs Against Malignant Melanoma Using Fingerprint Descriptors
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Short communication: QSAR of Catechol Analogs Against Malignant Melanoma Using Fingerprint Descriptors
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The lipophilic behaviour of organic compounds: 1. An updating of the hydrophobic fragmental constant approach
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The lipophilic behaviour of organic compounds:2. The development of an aliphatic hydrocarbon/water fragmental system via interconnection with octanol-water partitioning data
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The lipophilic behaviour of organic compounds: 3. The search for interconnections between reversed-phase chromatographic data and log Pfoct values
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Using Theoretical Descriptors in a Correlation Analysis of Adenosine Activity
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Effect of Parameter Variations on the Effectiveness of HQSAR Analyses
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Lipophilicity in drug action and toxicology
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QSAR: Hansch Analysis and Related Approaches
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A Method for Determining the Theoretical Carcinogenicity of Polycyclic Aromatic Hydrocarbons
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Comprehensive Medicinal Chemistry
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The Physicochemical Significance of Topological Parameters. A Rebuttal
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Reply to H. Kubinyi's Rebuttal
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Molecular identification number for substructure searches
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The Information Content of 2D and 3D Structural Descriptors Relevant to Ligand-Receptor Binding
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Characterization of molecular branching
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Field and resonance components of substituent effects
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Molecular Similarity Methods and QSAR Models As Tools for Virtual Screening
inferred← citeshttps://doi.org/10.1002/9781118131411.ch5openalex-snapshot
Molecular Descriptors for Biological Systems
inferred← citeshttps://doi.org/10.1002/9783527618279.ch33openalex-snapshot
Similarity Searching in Chemical Structure Databases
inferred← citeshttps://doi.org/10.1002/9783527618279.ch41copenalex-snapshot
Quantitative Structure‐Property Relationships
inferred← citeshttps://doi.org/10.1002/9783527673261.ch13openalex-snapshot
Quantitative Structure–Activity Relationship (QSAR) Methods for the Prediction of Substrates, Inhibitors, and Inducers of Metabolic Enzymes
inferred← citeshttps://doi.org/10.1002/biot.200700259openalex-snapshot
Computational chemistry approaches to drug discovery in signal transduction
inferred← citeshttps://doi.org/10.1002/cem.1056openalex-snapshot
An alignment‐free methodology for modelling field‐based 3D‐structure activity relationships using inductive logic programming
inferred← citeshttps://doi.org/10.1002/cem.1261openalex-snapshot
Quantitative structure–activity relationship (QSAR) of artemisinin: the development of predictive in vivo antimalarial activity models
inferred← citeshttps://doi.org/10.1002/cem.70014openalex-snapshot
Origin of the OECD Principles for QSAR Validation and Their Role in Changing the QSAR Paradigm Worldwide: An Historical Overview
inferred← citeshttps://doi.org/10.1002/chin.200023272openalex-snapshot
ChemInform Abstract: The Characterization of Chemical Structures Using Molecular Properties. A Survey
inferred← citeshttps://doi.org/10.1002/cjoc.201300390openalex-snapshot
Molecular Similarity: Methods and Performance
inferred← citeshttps://doi.org/10.1002/ddr.20108openalex-snapshot
In silico prediction of cytochrome P450 inhibitors
inferred← citeshttps://doi.org/10.1002/etc.5620220319openalex-snapshot
ESSENTIAL AND DESIRABLE CHARACTERISTICS OF ECOTOXICITY QUANTITATIVE STRUCTURE–ACTIVITY RELATIONSHIPS
inferred← citeshttps://doi.org/10.1002/jcc.1164openalex-snapshot
Computation of the physio‐chemical properties and data mining of large molecular collections
inferred← citeshttps://doi.org/10.1002/jcc.20666openalex-snapshot
Validation of critical points in the electron density as descriptors by building quantitative structure–property relationships for the atomic polar tensor
inferred← citeshttps://doi.org/10.1002/jcc.20730openalex-snapshot
Computational chemistry development of a unified free energy Markov model for the distribution of 1300 chemicals to 38 different environmental or biological systems
inferred← citeshttps://doi.org/10.1002/minf.201800028openalex-snapshot
Optimal Piecewise Linear Regression Algorithm for QSAR Modelling
inferred← citeshttps://doi.org/10.1002/poc.4246openalex-snapshot
Determination and application of the excited‐state substituent constants of pyridyl and substituted phenyl groups
inferred← citeshttps://doi.org/10.1002/qsar.200310001openalex-snapshot
An Information‐Theoretic Approach to Descriptor Selection for Database Profiling and QSAR Modeling
inferred← citeshttps://doi.org/10.1002/qsar.200310005openalex-snapshot
Structure Activity Relationships (SAR) and Pharmacophore Discovery Using Inductive Logic Programming (ILP)
inferred← citeshttps://doi.org/10.1002/qsar.200330860openalex-snapshot
Status of HTS Data Mining Approaches
inferred← citeshttps://doi.org/10.1002/qsar.200530118openalex-snapshot
Comparison of Three Holographic Fingerprint Descriptors and their Binary Counterparts
inferred← citeshttps://doi.org/10.1002/qsar.200860057openalex-snapshot
Quantitative Structure‐Toxicity Models for Heterogeneous Aliphatic Compounds
inferred← citeshttps://doi.org/10.1002/sam.10040openalex-snapshot
Generating hypotheses about molecular structure–activity relationships (SARs) by solving an optimization problem
inferred← citeshttps://doi.org/10.1002/wcms.1408openalex-snapshot
Formatting biological big data for modern machine learning in drug discovery
inferred← citeshttps://doi.org/10.1002/wcms.1472openalex-snapshot
Quantitative structure–activity relationship methods in the discovery and development of antibacterials
inferred← citeshttps://doi.org/10.1007/978-0-387-69319-4_5openalex-snapshot
Data Mining Algorithms for Virtual Screening of Bioactive Compounds
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/10.1007/978-1-59259-288-3_3openalex-snapshot
Biologically Relevant Properties of Copper-Containing Proteins Analyzed by Means of Semiquantitative and Quantitative Theoretical Descriptors
inferred← citeshttps://doi.org/10.1007/978-1-60761-244-5_4openalex-snapshot
Virtual Screening of Compound Libraries
inferred← citeshttps://doi.org/10.1007/978-1-60761-274-2_2openalex-snapshot
Compound Library Design for Target Families
inferred← citeshttps://doi.org/10.1007/978-1-61779-349-3_3openalex-snapshot
In Silico Design of Small Molecules
inferred← citeshttps://doi.org/10.1007/978-1-62703-059-5_4openalex-snapshot
Mutagenicity, Carcinogenicity, and Other End points
inferred← citeshttps://doi.org/10.1007/978-3-030-14632-0_3openalex-snapshot
A Toolbox for the Identification of Modes of Action of Natural Products
inferred← citeshttps://doi.org/10.1007/978-3-319-00272-9_2openalex-snapshot
How Far Chemistry and Toxicology are Computational Sciences?
inferred← citeshttps://doi.org/10.1007/978-3-319-17281-1_1openalex-snapshot
QSAR/QSPR Modeling: Introduction
inferred← citeshttps://doi.org/10.1007/978-3-319-56850-8_2openalex-snapshot
The Use of Topological Indices in QSAR and QSPR Modeling
inferred← citeshttps://doi.org/10.1007/978-3-642-27737-5_625-1openalex-snapshot
Digital Communication and Chemical Structure Codification
inferred← citeshttps://doi.org/10.1007/978-3-642-27737-5_625-2openalex-snapshot
Digital Communication and Chemical Structure Codification
inferred← citeshttps://doi.org/10.1007/978-3-642-32750-6_5openalex-snapshot
Biological Activity and Toxicity: A Conceptual DFT Approach
inferred← citeshttps://doi.org/10.1007/978-3-662-04383-7_11openalex-snapshot
Relation of Molecular Properties with Drug Absorption and Disposition
inferred← citeshttps://doi.org/10.1007/s00894-014-2322-5openalex-snapshot
Industrial applications of in silico ADMET
inferred← citeshttps://doi.org/10.1007/s10822-004-4060-8openalex-snapshot
An automated PLS search for biologically relevant QSAR descriptors
inferred← citeshttps://doi.org/10.1007/s10822-023-00517-1openalex-snapshot
ADis-QSAR: a machine learning model based on biological activity differences of compounds
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/s11426-013-4890-0openalex-snapshot
Recent progress in quantifying substituent effects
inferred← citeshttps://doi.org/10.1007/s42452-025-07811-7openalex-snapshot
p-GIN: a graph isomorphism network based on p-laplacian operator to enhance molecular property prediction
inferred← citeshttps://doi.org/10.1007/s44371-026-00820-4openalex-snapshot
Study of the electronic structure and pharmacokinetic properties of substituted thiourea linkages using density functional theory
inferred← citeshttps://doi.org/10.1016/b0-08-045044-x/00248-0openalex-snapshot
Predictive Quantitative Structure–Activity Relationship Modeling
inferred← citeshttps://doi.org/10.1016/b978-0-08-100295-7.00009-8openalex-snapshot
Prediction of perception using structure–activity models
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12341-8openalex-snapshot
Empirical and Physics-Based Calculations of Physical–Chemical Properties
inferred← citeshttps://doi.org/10.1016/b978-0-12-417205-0.00006-7openalex-snapshot
In Silico Screening
inferred← citeshttps://doi.org/10.1016/b978-0-12-801505-6.00002-8openalex-snapshot
Chemical Information and Descriptors
inferred← citeshttps://doi.org/10.1016/b978-0-323-90608-1.00002-2openalex-snapshot
Pharmacophore modeling in drug design
inferred← citeshttps://doi.org/10.1016/b978-0-443-29808-0.00058-3openalex-snapshot
Empirical and physics-based calculations of physical-chemical properties
inferred← citeshttps://doi.org/10.1016/b978-0-443-36474-7.00036-3openalex-snapshot
Computational modeling of acute and chronic toxicities of chemicals of emerging concern
inferred← citeshttps://doi.org/10.1016/b978-044452701-1.00007-7openalex-snapshot
Chemometrics in QSAR
inferred← citeshttps://doi.org/10.1016/j.aichem.2026.100126openalex-snapshot
MEP-CNN: A visual and explainable machine learning framework for explosive molecule classification based on molecular electrostatic potentials
inferred← citeshttps://doi.org/10.1016/j.bmcl.2006.03.019openalex-snapshot
Quantitative structure–activity relationship studies on HEPTs by supervised stochastic resonance
inferred← citeshttps://doi.org/10.1016/j.cattod.2006.05.038openalex-snapshot
High throughput experimentation in oxidation catalysis: Higher integration and “intelligent” software
inferred← citeshttps://doi.org/10.1016/j.chemolab.2004.07.004openalex-snapshot
Application of genetic stochastic resonance algorithm to quantitative structure–activity relationship study
inferred← citeshttps://doi.org/10.1016/j.chroma.2024.465294openalex-snapshot
Conformational preferences of cocoa oligomeric proanthocyanidins and their influence on polarity
inferred← citeshttps://doi.org/10.1016/j.ejmech.2006.07.001openalex-snapshot
Quantitative structure activity relationship studies of aryl heterocycle-based thrombin inhibitors
inferred← citeshttps://doi.org/10.1016/j.ejmech.2008.02.015openalex-snapshot
Quantitative structure–activity relationship (QSAR) of aryl alkenyl amides/imines for bacterial efflux pump inhibitors
inferred← citeshttps://doi.org/10.1016/j.ejps.2004.05.009openalex-snapshot
Drug permeation in biomembranes
inferred← citeshttps://doi.org/10.1016/j.electacta.2015.02.164openalex-snapshot
Electrochemical quantification of the structure/antioxidant activity relationship of flavonoids
inferred← citeshttps://doi.org/10.1016/j.ica.2012.06.029openalex-snapshot
Antitumor structure–activity relationship in bis-stannoxane derivatives from pyridine dicarboxylic and benzoic acids
inferred← citeshttps://doi.org/10.1016/j.jmgm.2009.01.003openalex-snapshot
A comparison of ligand based virtual screening methods and application to corticotropin releasing factor 1 receptor
inferred← citeshttps://doi.org/10.1016/j.molstruc.2012.06.042openalex-snapshot
Structure-based predictions of 13C-NMR chemical shifts for a series of 2-functionalized 5-(methylsulfonyl)-1-phenyl-1H-indoles derivatives using GA-based MLR method
inferred← citeshttps://doi.org/10.1016/j.niox.2008.07.006openalex-snapshot
Synthesis, antibacterial and antifungal activities of some N-nitroso-2,6-diarylpiperidin-4-one semicarbazones and QSAR analysis
inferred← citeshttps://doi.org/10.1016/j.scitotenv.2025.180007openalex-snapshot
Prediction of bioconcentration factors (BCFs) and bioaccumulation factors (BAFs) for per- and polyfluoroalkyl substances (PFASs) using Read-Across and q-RASPR
inferred← citeshttps://doi.org/10.1016/j.talanta.2007.11.061openalex-snapshot
Modeling and prediction (correction) of partition coefficients of bile acids and their derivatives by multivariate regression methods
inferred← citeshttps://doi.org/10.1016/j.theochem.2007.01.031openalex-snapshot
An investigation of descriptors based on the critical points in the electron density by building quantitative structure–property relationships for proton chemical shifts
inferred← citeshttps://doi.org/10.1016/j.ymeth.2014.08.010openalex-snapshot
Virtual screening strategies: Recent advances in the identification and design of anti-cancer agents
inferred← citeshttps://doi.org/10.1016/s0079-6468(10)49004-9openalex-snapshot
Computational Analysis of Structure–Activity Relationships
inferred← citeshttps://doi.org/10.1016/s0166-1280(02)00032-5openalex-snapshot
Physico-chemical interpretation and prediction of the dimyristoyl phosphatidyl choline–water partition coefficient
inferred← citeshttps://doi.org/10.1016/s0887-2333(02)00003-6openalex-snapshot
Quantitative structure–permeability relationships (QSPRs) for percutaneous absorption
inferred← citeshttps://doi.org/10.1016/s0922-3487(03)23012-4openalex-snapshot
Applying genetic algorithms and neural networks to chemometric problems
inferred← citeshttps://doi.org/10.1016/s1093-3263(01)00098-5openalex-snapshot
The connectivity index 25 years after
inferred← citeshttps://doi.org/10.1016/s1093-3263(02)00180-8openalex-snapshot
MolSpace: a computer desktop tool for visualization of massive molecular data
inferred← citeshttps://doi.org/10.1016/s1359-6446(00)00015-5openalex-snapshot
High-throughput and virtual screening: core lead discovery technologies move towards integration
inferred← citeshttps://doi.org/10.1016/s1359-6446(00)01516-6openalex-snapshot
The in silico world of virtual libraries
inferred← citeshttps://doi.org/10.1016/s1359-6446(01)02093-1openalex-snapshot
Statistical design and application to combinatorial chemistry
inferred← citeshttps://doi.org/10.1016/s1359-6446(02)02411-xopenalex-snapshot
Why do we need so many chemical similarity search methods?
inferred← citeshttps://doi.org/10.1016/s1359-6446(03)02740-5openalex-snapshot
Chemical substructures in drug discovery
inferred← citeshttps://doi.org/10.1016/s1359-6446(04)03115-0openalex-snapshot
Compound lipophilicity for substrate binding to human P450s in drug metabolism
inferred← citeshttps://doi.org/10.1021/acs.chemrev.0c01137openalex-snapshot
The Whole Is Bigger than the Sum of Its Parts: Drug Transport in the Context of Two Membranes with Active Efflux
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c01642openalex-snapshot
From Black Boxes to Actionable Insights: A Perspective on Explainable Artificial Intelligence for Scientific Discovery
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00174openalex-snapshot
SwissSimilarity: A Web Tool for Low to Ultra High Throughput Ligand-Based Virtual Screening
inferred← citeshttps://doi.org/10.1021/acs.jcim.6c01181openalex-snapshot
CypGEM: A Geometry-Aware and Edge-Enhanced Graph Transformer Model for Predicting Sites of Metabolism Mediated by Cytochromes P450
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00820openalex-snapshot
Ligand-Based Virtual Screening Using Graph Edit Distance as Molecular Similarity Measure
inferred← citeshttps://doi.org/10.1021/acs.molpharmaceut.4c00080openalex-snapshot
Comparative Analysis of Chemical Descriptors by Machine Learning Reveals Atomistic Insights into Solute–Lipid Interactions
inferred← citeshttps://doi.org/10.1021/cc0000388openalex-snapshot
Chemography: The Art of Navigating in Chemical Space
inferred← citeshttps://doi.org/10.1021/cc010093wopenalex-snapshot
Pharmacokinetically Based Mapping Device for Chemical Space Navigation
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/ci000308+openalex-snapshot
Infrared Spectra as Chemical Descriptors for QSAR Models
inferred← citeshttps://doi.org/10.1021/ci000333fopenalex-snapshot
Classification of Environmental Estrogens by Physicochemical Properties Using Principal Component Analysis and Hierarchical Cluster Analysis
inferred← citeshttps://doi.org/10.1021/ci000386xopenalex-snapshot
Classification of Kinase Inhibitors Using BCUT Descriptors
inferred← citeshttps://doi.org/10.1021/ci010243qopenalex-snapshot
Differential Shannon Entropy Analysis Identifies Molecular Property Descriptors that Predict Aqueous Solubility of Synthetic Compounds with High Accuracy in Binary QSAR Calculations
inferred← citeshttps://doi.org/10.1021/ci010248nopenalex-snapshot
Accurate Partitioning of Compounds Belonging to Diverse Activity Classes
inferred← citeshttps://doi.org/10.1021/ci0103065openalex-snapshot
Chemical Descriptors with Distinct Levels of Information Content and Varying Sensitivity to Differences between Selected Compound Databases Identified by SE-DSE Analysis
inferred← citeshttps://doi.org/10.1021/ci0103673openalex-snapshot
A Novel Index for the Description of Molecular Linearity
inferred← citeshttps://doi.org/10.1021/ci020020fopenalex-snapshot
The Nonpolar Resonance Effects and the Non-Hammett Behaviors
inferred← citeshttps://doi.org/10.1021/ci025606gopenalex-snapshot
A Chemical Class-Based Approach to Predictive Model Generation
inferred← citeshttps://doi.org/10.1021/ci0302963openalex-snapshot
Molecular Similarity Analysis and Virtual Screening by Mapping of Consensus Positions in Binary-Transformed Chemical Descriptor Spaces with Variable Dimensionality
inferred← citeshttps://doi.org/10.1021/ci034027oopenalex-snapshot
FLUFF-BALL, A Template-Based Grid-Independent Superposition and QSAR Technique: Validation Using a Benchmark Steroid Data Set
inferred← citeshttps://doi.org/10.1021/ci034183vopenalex-snapshot
Boiling Points of Halogenated Aliphatic Compounds: A Quantitative Structure−Property Relationship for Prediction and Validation
inferred← citeshttps://doi.org/10.1021/ci034254qopenalex-snapshot
Data Mining and Machine Learning Techniques for the Identification of Mutagenicity Inducing Substructures and Structure Activity Relationships of Noncongeneric Compounds
inferred← citeshttps://doi.org/10.1021/ci049827topenalex-snapshot
Comparison of Ridge Regression, Partial Least-Squares, Pairwise Correlation, Forward- and Best Subset Selection Methods for Prediction of Retention Indices for Aliphatic Alcohols
inferred← citeshttps://doi.org/10.1021/ci049869hopenalex-snapshot
Effect of Molecular Descriptor Feature Selection in Support Vector Machine Classification of Pharmacokinetic and Toxicological Properties of Chemical Agents
inferred← citeshttps://doi.org/10.1021/ci0499368openalex-snapshot
Prediction of Noninteractive Mixture Toxicity of Organic Compounds Based on a Fuzzy Set Method
inferred← citeshttps://doi.org/10.1021/ci0500177openalex-snapshot
A Discussion of Measures of Enrichment in Virtual Screening: Comparing the Information Content of Descriptors with Increasing Levels of Sophistication
inferred← citeshttps://doi.org/10.1021/ci050065ropenalex-snapshot
Chemometric Analysis of Ligand Receptor Complementarity: Identifying Complementary Ligands Based on Receptor Information (CoLiBRI)
inferred← citeshttps://doi.org/10.1021/ci050282sopenalex-snapshot
On the Use of 1H and 13C 1D NMR Spectra as QSPR Descriptors
inferred← citeshttps://doi.org/10.1021/ci050413popenalex-snapshot
QSAR − How Good Is It in Practice? Comparison of Descriptor Sets on an Unbiased Cross Section of Corporate Data Sets
inferred← citeshttps://doi.org/10.1021/ci060083oopenalex-snapshot
Mapping Algorithms for Molecular Similarity Analysis and Ligand-Based Virtual Screening: Design of DynaMAD and Comparison with MAD and DMC
inferred← citeshttps://doi.org/10.1021/ci060113nopenalex-snapshot
An Improved Approximation to the Estimation of the Critical F Values in Best Subset Regression
inferred← citeshttps://doi.org/10.1021/ci600303bopenalex-snapshot
Design and Evaluation of a Novel Class-Directed 2D Fingerprint to Search for Structurally Diverse Active Compounds
inferred← citeshttps://doi.org/10.1021/ci600565ropenalex-snapshot
Development of a Spectral Clustering Method for the Analysis of Molecular Data Sets
inferred← citeshttps://doi.org/10.1021/ci700461sopenalex-snapshot
Support-Vector-Machine-Based Ranking Significantly Improves the Effectiveness of Similarity Searching Using 2D Fingerprints and Multiple Reference Compounds
inferred← citeshttps://doi.org/10.1021/ci800106eopenalex-snapshot
Design and Exploration of Target-Selective Chemical Space Representations
inferred← citeshttps://doi.org/10.1021/ci800164uopenalex-snapshot
Practical Outcomes of Applying Ensemble Machine Learning Classifiers to High-Throughput Screening (HTS) Data Analysis and Screening
inferred← citeshttps://doi.org/10.1021/ci800318qopenalex-snapshot
Sharpening the Toolbox of Computational Chemistry: A New Approximation of CriticalF-Values for Multiple Linear Regression
inferred← citeshttps://doi.org/10.1021/ci9904261openalex-snapshot
Neural Network Modeling for Estimation of Partition Coefficient Based on Atom-Type Electrotopological State Indices
inferred← citeshttps://doi.org/10.1021/cr100222qopenalex-snapshot
Mechanisms of Chemical Carcinogenicity and Mutagenicity: A Review with Implications for Predictive Toxicology
inferred← citeshttps://doi.org/10.1021/je049732nopenalex-snapshot
Prediction of Subcooled Vapor Pressures of Nonpolar Organic Compounds Using a One-Parameter QSPR
inferred← citeshttps://doi.org/10.1021/jm0408013openalex-snapshot
Mapping Antimalarial Pharmacophores as a Useful Tool for the Rapid Discovery of Drugs Effective in Vivo: Design, Construction, Characterization, and Pharmacology of Metaquine
inferred← citeshttps://doi.org/10.1021/jm051110popenalex-snapshot
Determination and Mapping of Activity-Specific Descriptor Value Ranges for the Identification of Active Compounds
inferred← citeshttps://doi.org/10.1021/jp109790zopenalex-snapshot
Nature of the Hydrogen Bond of Water in Solvents of Different Polarities
inferred← citeshttps://doi.org/10.1021/jp4006422openalex-snapshot
Large-Scale Quantitative Structure–Property Relationship (QSPR) Analysis of Methane Storage in Metal–Organic Frameworks
inferred← citeshttps://doi.org/10.1021/jp404287topenalex-snapshot
Atomic Property Weighted Radial Distribution Functions Descriptors of Metal–Organic Frameworks for the Prediction of Gas Uptake Capacity
inferred← citeshttps://doi.org/10.1021/tx0155202openalex-snapshot
Development of Quantitative Structure−Activity Relationships for the Toxicity of Aromatic Compounds to Tetrahymena pyriformis: Comparative Assessment of the Methodologies
inferred← citeshttps://doi.org/10.1021/tx900252hopenalex-snapshot
Per- and Polyfluoro Toxicity (LC50 Inhalation) Study in Rat and Mouse Using QSAR Modeling
inferred← citeshttps://doi.org/10.1023/a:1012284411691openalex-snapshot
Simultaneous prediction of aqueous solubility and octanol/water partition coefficient based on descriptors derived from molecular structure
inferred← citeshttps://doi.org/10.1023/a:1021299214149openalex-snapshot
Theoretical descriptors for the quantitative rationalisation of plastocyanin mutant functional propertiess
inferred← citeshttps://doi.org/10.1038/nrd791openalex-snapshot
Combinatorial informatics in the post-genomics era
inferred← citeshttps://doi.org/10.1038/nrd941openalex-snapshot
Integration of virtual and high-throughput screening
inferred← citeshttps://doi.org/10.1039/9781847558879-00120openalex-snapshot
Molecular Similarity Analysis in Virtual Screening
inferred← citeshttps://doi.org/10.1039/9781847558879-00295openalex-snapshot
Integrated Chemo- and Bioinformatics Approaches to Virtual Screening
inferred← citeshttps://doi.org/10.1039/9781849733502-00089openalex-snapshot
Shape and Polarity in Co-crystal Formation: Database Analysis and Experimental Validation
inferred← citeshttps://doi.org/10.1039/b617470aopenalex-snapshot
Quantitative prediction of the absorption maxima of azobenzene dyes from bond lengths and critical points in the electron density
inferred← citeshttps://doi.org/10.1080/10629360108035375openalex-snapshot
Rapid Estimation of Hydrophobicity for Virtual Combinatorial Library Analysis
inferred← citeshttps://doi.org/10.1080/10629360108035376openalex-snapshot
Significance of MTD and Other Descriptors in Lipophilicity Models for Chlorinated Aromatic Compounds
inferred← citeshttps://doi.org/10.1080/1062936021000058764openalex-snapshot
Mini-fingerprints for virtual screening: Design principles and generation of novel prototypes based on information theory
inferred← citeshttps://doi.org/10.1080/1062936021000058773openalex-snapshot
Fuzzy structure-activity relationships
inferred← citeshttps://doi.org/10.1080/10629360290002064openalex-snapshot
Modelling mutagenicity using properties calculated by computational chemistry
inferred← citeshttps://doi.org/10.1080/10629360802085041openalex-snapshot
QSAR studies using the parashift system†
inferred← citeshttps://doi.org/10.1080/10629360902724127openalex-snapshot
A modified uncorrelated linear discriminant analysis model coupled with recursive feature elimination for the prediction of bioactivity
inferred← citeshttps://doi.org/10.1080/1062936x.2013.773376openalex-snapshot
Automatic knowledge extraction from chemical structures: the case of mutagenicity prediction
inferred← citeshttps://doi.org/10.1080/1062936x.2014.976267openalex-snapshot
ToxRead: A tool to assist in read across and its use to assess mutagenicity of chemicals
inferred← citeshttps://doi.org/10.1080/10659360600562202openalex-snapshot
QSAR approach for mixture toxicity prediction using independent latent descriptors and fuzzy membership functions†
inferred← citeshttps://doi.org/10.1080/17425255.2020.1785428openalex-snapshot
In silico models for genotoxicity and drug regulation
inferred← citeshttps://doi.org/10.1093/bib/bbaa321openalex-snapshot
Do we need different machine learning algorithms for QSAR modeling? A comprehensive assessment of 16 machine learning algorithms on 14 QSAR data sets
inferred← citeshttps://doi.org/10.1093/bib/bbab152openalex-snapshot
MG-BERT: leveraging unsupervised atomic representation learning for molecular property prediction
inferred← citeshttps://doi.org/10.1093/bib/bbp023openalex-snapshot
Recent advances in computer-aided drug design
inferred← citeshttps://doi.org/10.1097/00008571-200211000-00008openalex-snapshot
Pharmacophore and quantitative structure activity relationship modelling of UDP-glucuronosyltransferase 1A1 (UGT1A1) substrates
inferred← citeshttps://doi.org/10.1109/cidm.2011.5949444openalex-snapshot
Mining toxicity structural alerts from SMILES: A new way to derive Structure Activity Relationships
inferred← citeshttps://doi.org/10.1109/ehb47216.2019.8969920openalex-snapshot
QSAR Model based on Molecular Descriptors Built to Predict the CB1 Binding Affinity of JWH Cannabinoids
inferred← citeshttps://doi.org/10.1109/icdm.2003.1250900openalex-snapshot
Frequent sub-structure-based approaches for classifying chemical compounds
inferred← citeshttps://doi.org/10.1109/iembs.2004.1403853openalex-snapshot
Knowledge-based algorithms for chemical structure and property analysis
inferred← citeshttps://doi.org/10.1109/tkde.2005.127openalex-snapshot
Frequent substructure-based approaches for classifying chemical compounds
inferred← citeshttps://doi.org/10.1109/vast.2008.4677351openalex-snapshot
Crystal structures classifier for an evolutionary algorithm structure predictor
inferred← citeshttps://doi.org/10.1111/cbdd.13511openalex-snapshot
Inhibition activity prediction for a dataset of candidates’ drug by combining fuzzy logic with MLR / ANN QSAR models
inferred← citeshttps://doi.org/10.1134/s0022476612020096openalex-snapshot
Prediction of gas to water partition coefficient of some organic compounds using theoretically derived molecular descriptors
inferred← citeshttps://doi.org/10.1142/9789814322119_0152openalex-snapshot
Selectivity-refined in silico analogue finding method for new antifungal molecules based on amphotericin B molecular features
inferred← citeshttps://doi.org/10.1145/1459352.1459353openalex-snapshot
Chemoinformatics—an introduction for computer scientists
inferred← citeshttps://doi.org/10.1145/3696410.3714905openalex-snapshot
Dual-level Mixup for Graph Few-shot Learning with Fewer Tasks
inferred← citeshttps://doi.org/10.1145/3711896.3736984openalex-snapshot
GNN-SKAN: Advancing Molecular Representation Learning with SwallowKAN
inferred← citeshttps://doi.org/10.1146/annurev-biodatasci-122120-124216openalex-snapshot
Machine Learning in Chemoinformatics and Medicinal Chemistry
inferred← citeshttps://doi.org/10.1163/156856003321547112openalex-snapshot
Quantitative structure–activity relationships (QSARs) within the cytochrome P450 system: QSARs describing substrate binding, inhibition and induction of P450s
inferred← citeshttps://doi.org/10.1177/0165551507084631openalex-snapshot
From chemical documentation to chemoinformatics: 50 years of chemical information science
inferred← citeshttps://doi.org/10.1177/096228020000900403openalex-snapshot
Knowledge discovery and data mining in toxicology
inferred← citeshttps://doi.org/10.1177/1087057110368994openalex-snapshot
Molecular Modeling and Structure-Activity Relationship of Podophyllotoxin and Its Congeners
inferred← citeshttps://doi.org/10.1186/1471-2121-8-s1-s6openalex-snapshot
Surface similarity-based molecular query-retrieval
inferred← citeshttps://doi.org/10.1186/1752-0509-5-s2-s12openalex-snapshot
Drug-drug relationship based on target information: application to drug target identification
inferred← citeshttps://doi.org/10.1186/s12918-016-0262-7openalex-snapshot
Low potency toxins reveal dense interaction networks in metabolism
inferred← citeshttps://doi.org/10.1201/9780203020821.ch7openalex-snapshot
The Prediction of Skin Permeability Using Quantitative Structure–Activity Relationship Methods
inferred← citeshttps://doi.org/10.1201/9780203642627.ch3openalex-snapshot
Calculation of Physicochemical Properties
inferred← citeshttps://doi.org/10.1201/9780203642627.ch4openalex-snapshot
Good Practice in Physicochemical Property Prediction
inferred← citeshttps://doi.org/10.1201/9780203642627.sec1openalex-snapshot
Predicting Chemical Toxicity and Fate in Humans and the Environment — An Introduction
inferred← citeshttps://doi.org/10.1201/9780203642627.sec4openalex-snapshot
Development and Evaluation of QSARs for Ecotoxic Endpoints
inferred← citeshttps://doi.org/10.1201/9780203913390.ch18openalex-snapshot
Use of 3D Pharmacophore Models in 3D Database Searching
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