Browsing Original publications by Title

QsarDB Repository

Browsing Original publications by Title

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    Title
    Binary and multi-class classification for androgen receptor agonists, antagonists and binders [1]
    Characterization and prediction of double-layer capacitance of nanoporous carbon materials using the Quantitative nano-Structure-Property Relationship approach based on experimentally determined porosity descriptors. [1]
    Chemical Structure and Correlation Analysis of HIV-1 NNRT and NRT Inhibitors and Database-Curated, Published Inhibition Constants with Chemical Structure in Diverse Datasets [1]
    Classifying bio-concentration factor with random forest algorithm, influence of the bio-accumulative vs. non-bio-accumulative compound ratio to modelling result, and applicability domain for random forest model [1]
    Combined Naïve Bayesian, chemical fingerprints, and molecular docking classifiers to model and predict androgen receptor binding activity data for environmentally- and health-sensitive substances [1]
    Data driven modelling of substituted pyrimidine and uracil-based derivatives validated with newly synthesized and antiproliferative evaluated compounds [1]
    Exploring the influence of ionic liquid anion structure on gas-ionic liquid partition coefficients of organic solutes using machine learning [1]
    Interpretable machine learning for the identification of estrogen receptor agonists, antagonists, and binders [1]
    Intrinsic aqueous solubility: mechanistically transparent data-driven modeling of drug substances [1]
    Logistic Classification Models for pH-Permeability Profile: Predicting Permeability Classes for the Biopharmaceutical Classification System [1]
    Machine learning Quantitative Structure-Property Relationships as a function of ionic liquid cations for the gas-ionic liquid partition coefficient of hydrocarbons [1]
    Measurement of baseline toxicity and QSAR analysis of 50 non-polar and 58 polar narcotic chemicals for the alga Pseudokirchneriella subcapitata [1]
    Modelling of antiproliferative activity measured in HeLa cervical cancer cells in a series of xanthene derivatives [1]
    Pesticide effect on earthworm lethality via interpretable machine learning [1]
    pH-permeability profiles for drug substances: Experimental detection, comparison with human intestinal absorption and modelling [1]
    QSAR model for the prediction of bio-concentration factor using aqueous solubility and descriptors considering various electronic effects [1]
    QSPR Modeling of Solubility of Polyaromatic Hydrocarbons and Fullerene in 1-Octanol and n-Heptane [1]
    QSPR Modeling of the Polarizability of Polyaromatic Hydrocarbons and Fullerenes [1]
    Quantitative nano-structure-property relationships for the nanoporous carbon: Predicting the performance of energy storage materials [1]
    Quantitative structure-activity relationship analysis of acute toxicity of diverse chemicals to Daphnia magna with whole molecule descriptors [1]