Liverpool John Moores University, Chemoinformatics Research Group (England)
Chemoinformatics Research Group
(School of Pharmacy and Biomolecular Sciences, Faculty of Sciences) at Liverpool John Moores University provides informatics solutions for safer and cheaper new molecules by linking chemical structure and physico-chemical properties to biological activity and effects.
QSAR models and data listed here are developed by the group. Questions regarding models can be addressed to Prof. Dr. Mark Cronin (m.t.cronin [at] ljmu.ac.uk).
Collections in this community
Recent Submissions
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Published: Georgios Chrysochoou, Sulev Sild (2024-10-21)Abstract: Recent years have seen a substantial growth in the adoption of machine learning approaches for the purposes of quantitative structure-activity relationship (QSAR) development. Such a trend has coincided with desire to see a shifting in the focus of methodology employed within chemical safety assessment: away from traditional reliance upon animalintensive in ...Regression
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Published: Sam Belfield (2024-03-07)Abstract: The replacement of animal testing for endpoints such as reproductive toxicity is a long-term goal. This study describes the possibilities of using simple (quantitative) structure-activity relationships ((Q)SARs) to predict whether a molecule may cross the placental membrane. The concept is straightforward, if a molecule is not able to cross the placental ...Toxicokinetics Regression
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Published: Geven Piir (2020-03-13)Abstract: All compounds are considered to act by polar narcosis. This is well established for non-reactive compounds. Acute lethality is brought about by accumulation in cellular membranes causing their disruption and ultimately death of the organism. The ability of the compound to accumulate in a cellular membrane is thought to be related to its intrinsic hydrophobicity. ...EcoTox Regression QMRF
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Published: Geven Piir (2020-03-12)Abstract: All compounds are considered to act by non-polar narcosis. This is well established for non-reactive compounds. Acute lethality is brought about by accumulation in cellular membranes causing their disruption and ultimately death of the organism. The ability of the compound to accumulate in a cellular membrane is thought to be related to its intrinsic ...EcoTox Regression QMRF
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Published: Priit Ahte (2015-05-28)Abstract: This study reports a database of toxicity values for 91 compounds assessed in a novel, rapid, and economical 15 min algal toxicity test. The toxicity data were measured using the unicellular green alga Chlorella vulgaris in an assay that determined the disappearance of fluorescein diacetate. The chemicals tested covered a wide range of physicochemical properties ...EcoTox Regression
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Published: Geven Piir (2015-04-01)Abstract: In this study, a quantitative structure-property relationship (QSPR) model for the prediction of Henry's law constants of aliphatic hydrocarbons in air-water system has been developed, based on a data-set of 189 compounds. The well-known linear thermodynamic relation between the logarithm of Henry's law constant and solvation free energy has been used for ...PhysChem Regression
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Published: Alfonso T. Garcia-Sosa (2015-03-29)Abstract: Although the literature is replete with QSAR models developed for many toxic effects caused by reversible chemical interactions, the development of QSARs for the toxic effects of reactive chemicals lacks a consistent approach. While limitations exit, an appropriate starting-point for modeling reactive toxicity is the applicability of the general rules of ...HumanHealth Regression
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Published: Iiris Kahn (2014-11-30)Abstract: This study presents an analysis of the ability of a two-parameter response surface, a multiple linear regression and a neural network model to produce global quantitative structure–activity relationships (QSARs) to predict the toxic potency of phenols to Tetrahymena pyriformis. The phenolic toxicity data set analysed is characterised by multiple mechanisms ...Regression QMRF
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Published: Iiris Kahn (2014-11-10)Abstract: Several recent (1999 onward) publications on skin sensitization to aldehydes and ketones, which can sensitize by covalent binding to skin protein via Schiff base formation, present QSARs based on the Taft sigma* parameter to model reactivity and log P to model hydrophobicity. Here, all of the data are reanalyzed together in a stepwise self-consistent way using ...HumanHealth Regression QMRF
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Published: Geven Piir (2014-03-27)Abstract: This study outlines the development of a series of quantitative mechanistic models enabling skin sensitization potency in the LLNA to be predicted for direct acting Michael acceptors. These models utilized several computational descriptors based on knowledge of the Michael addition reaction mechanism. The key descriptor was calculated using density functional ...HumanHealth Regression
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Published: Villu Ruusmann (2012-05-23)Abstract: A set of 221 phenols, for which toxicity data to the ciliate Tetrahymena pyriformis were available, was subjected to stepwise linear discriminant analysis (LDA) in order to classify their toxic mechanisms of action. The compounds were a priori grouped into the following four mechanisms according to structural rules: polar narcotics, weak acid respiratory ...Dataset
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Published: Villu Ruusmann (2012-05-23)Abstract: A QSAR analysis has been carried out of the toxicity of 47 mono-substituted nitrobenzenes to the aquatic ciliate Tetrahymena pyriformis. The single most important parameter was the logarithm of the apparent partition coefficient (logD) at pH 7.35. 2- and 3-derivatives yielded an excellent correlation of toxicity with log D, Swain-Lupton field parameter and ...Dataset
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Published: Villu Ruusmann (2012-05-23)Abstract: There are many issues relating to the use of Quantitative Structure–Activity Relationships (QSARs) to make predictions for regulatory purposes. Among those issues, characterization of models and the development of suitable tools to determine applicability domains rank as the more important. With regard to aquatic toxicology, QSARs for acute effects (e.g., ...Regression
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Published: Villu Ruusmann (2012-05-23)Abstract: The process of validation of computational models (e.g., QSARs) may become the most important step in their development. Different requirements for the reliability and predictability of QSAR models have been described in the literature. Despite these formal recommendations there are few practical rules as to when to cease adding variables to a QSAR (i.e., what ...Dataset
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Published: Villu Ruusmann (2012-05-23)Abstract: The aim of this study was to develop quantitative structure-activity relationships for the toxicity to Tetrahymena pyriformis of 30 substituted poly-hydroxylated benzenes. Physico-chemical descriptors for the expression of free radical formation, associated with the OH moiety on the aromatic ring, were calculated. These included one-electron equilibrium constants ...Regression
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Published: Villu Ruusmann (2012-05-23)Abstract: Reactive toxicity encompasses important endpoints such as skin and respiratory sensitization, hepatotoxicity and elevated acute aquatic toxicity. These adverse effects are initiated by, among others, electrophilic chemicals and those transformed into electrophiles; i.e. non-reactive chemicals activated into reactive electrophilic species by either a biotransformation ...Dataset
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Published: Villu Ruusmann, Geven Piir (2012-05-23)Abstract: The aim of this work was to develop a high-quality 1-octanol/water partition coefficient-dependent (log P) baseline quantitative structure-activity relationship (QSAR) for the toxicity (log IGC(50)(-1)) of classic non-polar narcotics to Tetrahymena pyriformis, and subsequently use this model to define the domain of applicability for baseline narcosis. The ...Regression QMRF
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Published: Villu Ruusmann (2012-05-23)Abstract: Using abiotic thiol reactivity (EC50) and Tetrahymena pyriformis toxicity (IGC50) data for a group of halo-substituted ketones, esters and amides (i.e. SN2 electrophiles) and related compounds a series of structure-activity relationships are illustrated. Only the alpha-halo-carbonyl-containing compounds are observed to be thiol reactive with the order I > Br ...Dataset
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Published: Villu Ruusmann (2012-05-23)Abstract: A selection of mechanistically diverse substituted pyridines were tested in the Tetrahymena pyriformis population growth impairment assay. The response-surface approach was used to derive multiple-regression type structure-toxicity relationships between T. pyriformis population growth impairment toxicity data (log(IGC(-1)(50)) and the 1-octanol/water partition ...Regression
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Published: Villu Ruusmann (2012-05-23)Abstract: The toxicities of 34 benzonitriles to Tetrahymena pyriformis have been measured. Structure-activity relationships indicate that for these compounds different mechanisms of toxic action are taking place dependent on the nature of the substituent. Benzonitrile itself, some halogenated and the toluene derivatives model as non-polar narcotics; more polar substituents ...Regression