A widely applicable set of descriptors.

No abstract is available for this paper.

• Publication year

  2000

• Venue

  Journal of Molecular Graphics and Modelling

• Publication date

  Unknown publication date

• Fields of study

  Medicine, Chemistry

• Identifiers
  DOI 10.1016/S1093-3263(00)00068-1PMID 11143563
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

• Evaluation and Use of BCUT Descriptors in QSAR and QSPR Studies

  1999cited by this paper
• VRI: 3D QSAR at variable resolution

  1999cited by this paper
• Molecular Diversity and Representativity in Chemical Databases

  1999cited by this paper
• Prediction of Physicochemical Parameters by Atomic Contributions

  1999cited by this paper
• Identification of a Preferred Set of Molecular Descriptors for Compound Classification Based on Principal Component Analysis

  1999cited by this paper
• Prediction of Solvation Free Energies of Small Organic Molecules: Additive-Constitutive Models Based on Molecular Fingerprints and Atomic Constants

  1999cited by this paper
• Metric Validation and the Receptor-Relevant Subspace Concept

  1999cited by this paper
• Prediction of the Brain-Blood Distribution of a Large Set of Drugs from Structurally Derived Descriptors Using Partial Least-Squares (PLS) Modeling

  1999cited by this paper
• Three-dimensional quantitative structure-activity relationship analyses using comparative molecular field analysis and comparative molecular similarity indices analysis to elucidate selectivity differences of inhibitors binding to trypsin, thrombin, and factor Xa.

  1999cited by this paper
• Binary QSAR: A New Method for the Determination of Quantitative Structure Activity Relationships

  1998cited by this paper
• Novel software tools for chemical diversity

  1998cited by this paper
• Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94

  1996cited by this paper
• Electrotopological State Indices for Atom Types: A Novel Combination of Electronic, Topological, and Valence State Information

  1995cited by this paper
• A genetic algorithm for flexible molecular overlay and pharmacophore elucidation

  1995cited by this paper
• Application of Genetic Function Approximation to Quantitative Structure-Activity Relationships and Quantitative Structure-Property Relationships

  1994cited by this paper
• New molecular descriptors for 2D and 3D structures. Theory

  1994cited by this paper
• Applications of the radius-diameter diagram to the classification of topological and geometrical shapes of chemical compounds

  1992cited by this paper
• Molecular identification number for substructure searches

  1989cited by this paper
• Analytical approximation to the accessible surface area of proteins.

  1980cited by this paper
• ITERATIVE PARTIAL EQUALIZATION OF ORBITAL ELECTRONEGATIVITY – A RAPID ACCESS TO ATOMIC CHARGES

  1980cited by this paper
• Chemical graphs

  1979cited by this paper
• Probability and Statistical Inference.

  1978cited by this paper
• Comparison of parameters currently used in the study of structure-activity relationships.

  1969cited by this paper
• p-σ-π Analysis. A Method for the Correlation of Biological Activity and Chemical Structure

  1964cited by this paper
• Structural determination of paraffin boiling points.

  1947cited by this paper

• Molecular descriptor-driven machine learning for predicting polymer glass transition temperature

  2026cites this paper
• Macro-Equi-Diff (MED): Scaffold-based Macrocycles Generation Using Equivariant Diffusion

  2026cites this paper
• Automated High-Throughput Screening of Polymers Using a Computational Workflow

  2026cites this paper
• Machine-learning-driven screening of ionic liquids for low surface tension

  2026cites this paper
• QSPR-driven prediction of analyte permeability for advancing CP-MIMS applications

  2026cites this paper
• Expanding the chemical space of ionic liquids using conditional variational autoencoders

  2026cites this paper
• Prediction of Fraction Unbound in Human Plasma for Per- and Polyfluoroalkyl Substances: Evaluating Transfer Learning as an Algorithmic Solution to the Problem of Sparse Data

  2025cites this paper
• Modeling radical scavenging activity using molecular descriptors of unclassified compounds

  2025cites this paper
• Perovskite solar cell efficiency prediction on the basis of structure of organic hole-transporting materials

  2025cites this paper
• Manipulating 3D Molecules in a Fixed-Dimensional SE(3)-Equivariant Latent Space

  2025cites this paper
• Uncovering molecular determinants of potency and binding affinity in hit compounds targeting FGF14/Nav1.6 complex

  2025cites this paper
• Machine learning based QSAR and Molecular Dynamics simulations in the structural design and mechanism of action of imidazole derivatives with anti-melanoma activity

  2025cites this paper
• hERG toxicity prediction in early drug discovery using extreme gradient boosting and isometric stratified ensemble mapping

  2025cites this paper
• Improved vertical distribution prediction of soil VOCs contamination in site-scale utilizing ensemble machine learning approach integrated with molecular descriptors.

  2025cites this paper
• Nanoemulsions of Leucaena leucocephala wood vinegar and main constituents exhibit high mosquitocidal activity against larvae of Culex pipiens L. (Diptera: Culicidae) via oxidative stress and neurotoxicity

  2025cites this paper
• Guiding the rational design of biocompatible metal-organic frameworks for drug delivery

  2025cites this paper
• Predicting the Sorption Capacity of Perfluoroalkyl and Polyfluoroalkyl Substances in Soils: Meta-Analysis and Machine Learning Modeling.

  2025cites this paper
• A novel data-driven screening method of antidepressants stability in wastewater and the guidance of environmental regulations.

  2025cites this paper
• Leveraging machine learning and molecular docking techniques to predict novel melanocortin-4 receptor agonists.

  2025cites this paper
• Ionic Liquid Electrolytes for Metal-Air Batteries: High-Throughput Screening and Machine Learning Modeling

  2025cites this paper
• Deep‐Learning‐Based Approaches for Rational Design of Stapled Peptides With High Antimicrobial Activity and Stability

  2025influential citation
• Bridging cheminformatics and water emergency response: An interpretable machine learning approach accelerates natural algaecide discovery.

  2025cites this paper
• MolAI: A Deep Learning Framework for Data-Driven Molecular Descriptor Generation and Advanced Drug Discovery Applications

  2025cites this paper
• Machine Learning-Driven Cross-Species Toxicity Prediction for Advancing Ecologically Relevant PFAS Water Quality Criteria.

  2025cites this paper
• IFE.PTML: advancing neurotherapeutic nanoparticle release-system design for enhanced brain delivery

  2025cites this paper
• A machine learning-Assisted QSAR and integrative computational combined with network pharmacology approach for rational identification of tankyrase inhibitors in colon adenocarcinoma

  2025cites this paper
• Development of a Predictive Model for the Biological Activity of Food and Microbial Metabolites Toward Estrogen Receptor Alpha (ERα) Using Machine Learning

  2025cites this paper
• A general protocol for phosphorescent platinum(II) complexes: generation, high throughput virtual screening and highly accurate predictions

  2025cites this paper
• Prediction of ionic liquid toxicity by interpretable machine learning

  2025cites this paper
• Artificial Intelligence in Organic Photovoltaics: Predicting Power Conversion Efficiency From the Molecular Chemical Structure of (Donor/Acceptor) Pairs

  2025cites this paper
• Development of synthetic chloride transporters using high-throughput screening and machine learning

  2025cites this paper
• Discovery of unconventional and nonintuitive self-assembling peptide materials using experiment-driven machine learning

  2025cites this paper
• Efficient sampling of polycyclic aromatic compounds for free energy predictions through active learning

  2025cites this paper
• Interpreting Molecular Descriptors for Glass Transition Temperature Prediction and Design of Polyimides

  2025cites this paper
• Reasoning Language Model as Rule Finder: A Case Study on C–H Bond Activation Using 2D Metal–Organic Frameworks

  2025cites this paper
• Predicting the firefighting efficacy of surfactants prior to synthesis via ensemble artificial neural network modeling of a foam performance database

  2025cites this paper
• Augmented allometric scaling: Predicting drug clearance in farm animals with machine learning using body weight

  2025cites this paper
• Anomalous diffusion for mass transport phenomena II: Subdiffusion in polydimethylsiloxane (PDMS)

  2025cites this paper
• Application of QSRR models for predicting the retention times of plant food bioactive compounds.

  2025cites this paper
• Computer-Aided Design of Stability Enhanced Nicotinamide Cofactor Biomimetics for Cell-Free Biocatalysis

  2025cites this paper
• Prediction of Actinide-Ligand Complex Stability Constants by Machine Learning.

  2025cites this paper
• First report on Quantitative Structure-Toxicity Relationship modeling approaches for the prediction of acute toxicity of various organic chemicals against rotifer species.

  2025cites this paper
• A high-throughput experimentation platform for data-driven discovery in electrochemistry.

  2025cites this paper
• ChemTastesPredictor: an ensemble of machine learning classifiers to predict the taste of molecular tastants

  2025cites this paper
• Machine learning prediction of DOC-water partitioning coefficients for organic pollutants from diverse DOM origins.

  2025cites this paper
• Predicting antimicrobial properties of lignin derivatives through combined data driven and experimental approach

  2024cites this paper
• AGILE platform: a deep learning powered approach to accelerate LNP development for mRNA delivery

  2024cites this paper
• Understanding predictions of drug profiles using explainable machine learning models

  2024cites this paper
• Improving predictions of compound amenability for liquid chromatography–mass spectrometry to enhance non-targeted analysis

  2024cites this paper
• Enhancing structural diversity through chemical engineering of Ambrosia tenuifolia extract for novel anti-glioblastoma compounds

  2024cites this paper
• Advancing Ionic Liquid Research with pSCNN: A Novel Approach for Accurate Normal Melting Temperature Predictions

  2024cites this paper
• Molecular similarity in chemical informatics and predictive toxicity modeling: from quantitative read-across (q-RA) to quantitative read-across structure–activity relationship (q-RASAR) with the application of machine learning

  2024cites this paper
• Explainable Prediction of Hydrophilic/Hydrophobic Property of Polymer Brush Surfaces by Chemical Modeling and Machine Learning.

  2024cites this paper
• Efficient structural models to predict absorption rate and absorption amount for different types of amine

  2024cites this paper
• Large-Scale Prediction of Collision Cross-Section with Very Deep Graph Convolutional Network for Small Molecule Identification

  2024cites this paper
• Accelerating the discovery of type Ⅱ photosensitizer: Experimentally validated machine learning models for predicting the singlet oxygen quantum yield of photosensitive molecule

  2024cites this paper
• A Quantitative Structure–Property Relationship Model for Surface Tension Based on Artificial Neural Network

  2024influential citation
• Modeling lignin extraction with ionic liquids using machine learning approach.

  2024cites this paper
• Machine-Learning Framework to Predict the Performance of Lipid Nanoparticles for Nucleic Acid Delivery.

  2024cites this paper
• Expanding Predictive Capacities in Toxicology: Insights from Hackathon-Enhanced Data and Model Aggregation

  2024cites this paper
• MolMetaLM: a Physicochemical Knowledge-Guided Molecular Meta Language Model

  2024cites this paper
• Database, prediction, and antibacterial research of astringency based on large language models

  2024cites this paper
• Development of hybrid models by the integration of the read-across hypothesis with the QSAR framework for the assessment of developmental and reproductive toxicity (DART) tested according to OECD TG 414

  2024cites this paper
• A data-driven QSPR model for screening organic corrosion inhibitors for carbon steel using machine learning techniques

  2024cites this paper
• The oral acute toxicity of per- and polyfluoroalkyl compounds (PFASs) to Rat and Mouse: A mechanistic interpretation and prioritization analysis of untested PFASs by QSAR, q-RASAR and interspecies modelling methods.

  2024cites this paper
• Understanding and Quantifying Molecular Flexibility: Torsion Angular Bin Strings

  2024cites this paper
• Experimentally-based Fe-catalyzed ethene oligomerization machine learning model provides highly accurate prediction of propagation/termination selectivity

  2024cites this paper
• Nanogels with tailored hydrophobicity and their behavior at air/water interfaces.

  2024cites this paper
• Development of Quantitative Structure–Anti-Inflammatory Relationships of Alkaloids

  2024cites this paper
• Hepatotoxicity and lipid metabolism disorders of 8:2 polyfluoroalkyl phosphate diester in zebrafish: In vivo and in silico evidence.

  2024cites this paper
• Improved QSAR models for PARP-1 inhibition using data balancing, interpretable machine learning, and matched molecular pair analysis

  2024cites this paper
• Prediction of Dielectric Constant in Series of Polymers by Quantitative Structure-Property Relationship (QSPR)

  2024cites this paper
• Data-driven analysis on perovskite solar cell devices

  2024cites this paper
• In silico construction of a focused fragment library facilitating exploration of chemical space **

  2024cites this paper
• In Silico Insights: QSAR Modeling of TBK1 Kinase Inhibitors for Enhanced Drug Discovery

  2024cites this paper
• Calculated hydration free energies become less accurate with increases in molecular weight

  2024cites this paper
• MolToxPred: small molecule toxicity prediction using machine learning approach

  2024cites this paper
• POPs identification using simple low-code machine learning.

  2024cites this paper
• Virtual screening of drug materials for pharmaceutical tablet manufacturability with reference to sticking.

  2024cites this paper
• Universal feature selection for simultaneous interpretability of multitask datasets

  2024cites this paper
• LUMIOS – Label Using Machine In Organic Samples – a software for dereplication, molecular docking, and combined machine and deep learning

  2024cites this paper
• Physicochemical modelling of the retention mechanism of temperature-responsive polymeric columns for HPLC through machine learning algorithms

  2024cites this paper
• A Universal Framework for General Prediction of Physicochemical Properties: The Natural Growth Model

  2024cites this paper
• Elucidating Thermodynamically Driven Structure–Property Relations for Zeolite Adsorption Using Neural Networks

  2024cites this paper
• Investigating the Lack of Translation from Cruzain Inhibition to Trypanosoma cruzi Activity with Machine Learning and Chemical Space Analyses

  2023cites this paper
• Natural Lipid Extracts as an Artificial Membrane for Drug Permeability Assay: In Vitro and In Silico Characterization

  2023cites this paper
• Neural Network Driven, Interactive Design for Nonlinear Optical Molecules Based on Group Contribution Method

  2023cites this paper
• Interpretable Machine Learning of Two‐Photon Absorption

  2023cites this paper
• A machine learning framework to predict the aggregation of polycyclic aromatic compounds

  2023cites this paper
• In silico simulations and molecular descriptors to predict in vitro transactivation potencies of Baikal seal estrogen receptors by environmental contaminants.

  2023cites this paper
• Chemical Space Navigation by Machine Learning Models for Discovering Selective MAO-B Enzyme Inhibitors for Parkinson’s Disease

  2023cites this paper
• Spacial Score—A Comprehensive Topological Indicator for Small-Molecule Complexity

  2023cites this paper
• The secret of reversed-phase/weak cation exchange retention mechanisms in mixed-mode liquid chromatography applied for small drug molecule analysis.

  2023cites this paper
• Virtual screening strategy for anti-DPP-IV natural flavonoid derivatives based on machine learning

  2023cites this paper
• Accurately predicting the performance of MOF-based mixed matrix membranes for CO2 removal using a novel optimized extreme learning machine by BAT algorithm

  2023cites this paper
• Development of Activity Rules and Chemical Fragment Design for In Silico Discovery of AChE and BACE1 Dual Inhibitors against Alzheimer’s Disease

  2023cites this paper
• AGILE Platform: A Deep Learning-Powered Approach to Accelerate LNP Development for mRNA Delivery

  2023cites this paper
• Collection of Partition Coefficients in Hexadecyltrimethylammonium Bromide, Sodium Cholate, and Lithium Perfluorooctanesulfonate Micellar Solutions: Experimental Determination and Computational Predictions

  2023cites this paper
• l-Phenylalanine Partitioning Mechanisms in Model Biological Membranes.

  2023cites this paper
• Predicting the ecotoxicity of endocrine disruptive chemicals: Multitasking in silico approaches towards global models.

  2023cites this paper