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A new computational model for the prediction of toxicity of phosphonate derivatives using QSPR

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Dimension related distance and its application in QSAR/QSPR model error estimation

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Quantitative Structure-Activity Relationships (QSAR) in Drug Design

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Albumin binding and hydrophobic character of promazine and chlorpromazine metabolites

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A conceptual DFT and information-theoretic approach towards QSPR modeling in polychlorobiphenyls

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Volatile Organic Compound–Drug Receptor Interactions: A Potential Tool for Drug Design in the Search for Remedies for Increasing Toxic Occupational Exposure

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Reduced density gradient as a novel approach for estimating QSAR descriptors, and its application to 1, 4-dihydropyridine derivatives with potential antihypertensive effects

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Molecular Field Topology Analysis in Drug Design and Virtual Screening

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Computational approaches to analyse and predict small molecule transport and distribution at cellular and subcellular levels

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Using Deep Learning for Compound Selectivity Prediction

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Proteochemometric Modeling for Drug Repositioning

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Molecular modeling and QSAR analysis of the anticonvulsant activity of some N-phenyl-N′-(4-pyridinyl)-urea derivatives

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Understanding Tubulin/Microtubule−Taxane Interactions: A Quantitative Structure–Activity Relationship Study

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Interaction of a series of β-adrenergic blocking drugs with rat hepatic microsomal monooxygenase

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Chemical space deconstruction-based dynamic model ensemble architecture for molecular property prediction

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Stimuli-Responsible SNARF Derivatives as a Latent Ratiometric Fluorescent Probe

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Quantitative Structure-Toxicity Relationship Models Based on Hydrophobicity and Electrophilicity

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Autonome Entdeckung in den chemischen Wissenschaften, Teil I: Fortschritt

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Mathematical (Structural) Descriptors in QSAR: Applications in Drug Design and Environmental Toxicology

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Quantitative Structure–Activity Relationship – A Historical Perspective and the Future

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Comparative Study of Classification Algorithms Using Molecular Descriptors in Toxicological DataBases

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Quantitative Structure–Activity Relationship Analysis of Some Thiourea Derivatives with Activities Against HIV‐1 (IIIB)

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Local Indices for Similarity Analysis (LISA)—A 3D-QSAR Formalism Based on Local Molecular Similarity

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Quantitative Structure-Activity/Property/Toxicity Relationships through Conceptual Density Functional Theory-Based Reactivity Descriptors

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THE SPECIFICITY OF SOME AGONISTS AND ANTAGONISTS FOR NICOTINE‐SENSITIVE RECEPTORS IN GANGLIA

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Some typical behaviours of the β-dodecenyl 8-hydroxyquinoline—II

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QSPR Study of the Distribution Coefficient Property for Hydantoin and 5‐Arylidene Derivatives. A Genetic Algorithm Application for the Variable Selection in the MLR and PLS Methods

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Rationalisations among Heterocyclic Partition Coefficients. Part 3: π‐Excessive Heterocycles. Some Comments on the CLOGP Algorithm

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Chemoinformatics and Library Design

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Multi-Assay-Based Compound Prioritization via Assistance Utilization: A Machine Learning Framework

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Physicochemical Properties

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Molecular Modeling of Small Molecules

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Comparative QSAR of the sulfonamide function

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Taxane Analogues against Breast Cancer: A Quantitative Structure–Activity Relationship Study

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Comparative QSAR Studies on Toxicity of Phenol Derivatives Using Quantum Topological Molecular Similarity Indices

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Rule-Based Systems to Predict Lipophilicity

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Development and parametrization of continuum solvent models. II. A unified approach to the solvation problem

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pH effects on micelle–water partitioning determined by micellar electrokinetic chromatography

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New trend on chemical structure representation learning in toxicology: In reviews of machine learning model methodology

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Database of Surfactant Structure and Properties to Aid in the Development of Fluorine-Free, Fire-Suppressing Surfactants and Foams

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QSAR and 3D-QSAR studies of the diacyl-hydrazine derivatives containing furan rings based on the density functional theory

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Machine learning-based QSAR Models to Predict Sodium Ion Channel (Na v 1.5) Blockers

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Novel Development of Predictive Feature Fingerprints to Identify Chemistry-Based Features for the Effective Drug Design of SARS-CoV-2 Target Antagonists and Inhibitors Using Machine Learning

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Novel global and local 3D atom-based linear descriptors of the Minkowski distance matrix: theory, diversity–variability analysis and QSPR applications

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Verteilungseigenschaften von Aromaten im System n‐Octanol/Wasser; Zur. Verteilung von 4‐Aryl‐semicarbaziden im System n‐Octanol/Wasser

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Binding of Selected Phenol Derivatives to Human Serum Proteins

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Predicting Toxicological and Ecotoxicological Endpoints

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Partitioning of Free Energies of Solvation into Fragment Contributions: Applications in Drug Design

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Medicinal chemistry and fuzzy logic

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Physicochemical Characterization and Principles of Oral Dosage Form Selection

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Drug design using inductive logic programming

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Computer‐Aided Drug Design

Deng, J. N. (2022) · Wiley eBooks · doi:10.1002/9781119847281.ch18 · Cited by 10

The Interpretation of Drug Action through Linear Free Energy Relationships

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An improved QSPR method based on support vector machine applying rational sample data selection and genetic algorithm-controlled training parameters optimization

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Improving Compound Activity Classification via Deep Transfer and Representation Learning

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Temperature-Induced Effects on the Structure of Gramicidin S

Pfukwa, N. B. C., Rautenbach, M., Hunt, N. T., Olaoye, O., Kumar, V., Parker, A. W., Minnes, L., & Neethling, P. (2023) · The Journal of Physical Chemistry B · doi:10.1021/acs.jpcb.2c06115 · Cited by 10

The photodynamic activity properties of a series of structurally analogous tetraarylporphyrin, chlorin and N-confused porphyrin dyes and their Sn(IV) complexes

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QSPR models for n-octanol/water partition coefficient and enthalpy of vaporization using CDFT and information theory-based descriptors

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Iterative experimental and virtual high-throughput screening identifies metabotropic glutamate receptor subtype 4 positive allosteric modulators

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GPU-accelerated machine learning techniques enable QSAR modeling of large HTS data

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Structure –Activity Relationships by Autocorrelation Descriptors and Genetic Algorithms

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Thin-layer chromatography in quantitative structure-activity relationship studies

Milojković‐Opsenica, D., Andrić, F. L., Šegan, S. B., Trifković, J., & Tešić, Ž. (2018) · Journal of Liquid Chromatography & Related Technologies · doi:10.1080/10826076.2018.1447892 · Cited by 9

Understanding structural characteristics of PARP-1 inhibitors through combined 3D-QSAR and molecular docking studies and discovery of new inhibitors by multistage virtual screening

Revathi, P., Kanth, S. S., Somadi, G., Chander, O. S., & Potlapally, S. R. (2021) · Structural Chemistry · doi:10.1007/s11224-021-01765-3 · Cited by 9

A QSAR study for the cytotoxic activities of taxoids against macrophage (MΦ)-like cells

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Atom Environment Kernels on Molecules

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Water Interface the Simplest and Best Suited Model for Understanding Biomembranes?

Osakai, T. (2019) · Analytical Sciences · doi:10.2116/analsci.18r005 · Cited by 9

QSAR and Molecular Modeling Studies of HIV Protease Inhibitors

Garg, R., & Bhhatarai, B. (2006) · Springer eBooks · doi:10.1007/7081_038 · Cited by 9

Bridging the Gap Between Nanotoxicological Data and the Critical Structure–Activity Relationships

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Physicochemical properties/descriptors governing the solubility and partitioning of chemicals in water-solvent-gas systems. Part 1. Partitioning between octanol and air

Raevsky, O. A., Grigorev, V. Y., Raevskaja, O. E., & Schaper, K. ‐. (2006) · SAR and QSAR in environmental research · doi:10.1080/10659360600787742 · Cited by 9

3D-QSAR studies of D3R antagonists and 5-HT1AR agonists

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Octanol–Water Partition Coefficients of Aristolochic Acids and Implications to the Etiology of Balkan Endemic Nephropathy

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3D QSAR Models

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Extending bond orbital-connection matrix method to the QSPR study of alkylbenzenes: Some thermochemical properties

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DFT and GA Studies on the QSAR of 2-aryl-5-nitro-1H-indole derivatives as NorA Efflux Pump Inhibitors

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QSAR of Antiproliferative Activity of N‐Substituted 2‐Amino‐5‐(2,4‐dihydroxyphenyl)‐1,3,4‐thiadiazoles in Various Human Cancer Cells

Matysiak, J. (2007) · QSAR & Combinatorial Science · doi:10.1002/qsar.200610157 · Cited by 9

Artificial neural networks in molecular structures—property studies

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