SEARCH · PubMed Health

Results for “Model performance”

Explore indexed PubMed citations for clinical trials, systematic reviews and public health research. Read source abstracts and follow each citation to its original PubMed record.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 883 records · Page 49Linked to original sources

PubMed2026

Artificial Intelligence-Driven Multi-Omics Analysis Reveals Hydroxytyrosol Targeting of the TXNIP-NLRP3 Inflammasome Axis in Traumatic Brain Injury.

Traumatic brain injury (TBI) induces secondary neuroinflammation driven by oxidative stress, inflammasome activation, and immune remodeling, yet specific mechanism-guided pharmacological interventions remain limited. This study established an artificial intelligence (AI)-integrated network pharmacology and multi-omics framework to evaluate whether hydroxytyrosol (HT), an olive-derived natural polyphenol, may regulate TBI-related neuroinflammatory targets centered on the TXNIP/NLRP3 inflammasome axis. Starting from the SMILES structure of HT, potential targets were predicted using PharmMapper, SwissTargetPrediction, and the Similarity Ensemble Approach and were standardized to UniProt identifiers. TBI-associated genes were integrated from GeneCards, DisGeNET, OMIM, and the Therapeutic Target Database. The overlapping target set was analyzed using STRING-based protein-protein interaction (PPI) networks, MCODE, CytoHubba, Gene Ontology (GO), and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment. Public GEO transcriptomic datasets (GSE123831 and GSE104687) were used for cross-platform expression validation, differential expression analysis, and exploratory CIBERSORT-based immune infiltration estimation. Random forest (RF), multilayer perceptron (MLP), graph convolutional network (GCN), graph attention network (GAT), SHAP/LIME explainability analysis, LASSO inflammatory-risk scoring, and two-sample Mendelian randomization (MR) were further applied for target prioritization, immune phenotype mapping, and genetic association analysis. Seventy-three overlapping HT-TBI targets were identified. PPI and topology analyses prioritized TXNIP, NLRP3, CASP1, MAPK1, and TP53 as key hubs enriched in inflammasome activation, oxidative stress, apoptosis, and NOD-like receptor signaling. TXNIP, NLRP3, and CASP1 were consistently upregulated in both TBI transcriptomic datasets. LM22-based immune deconvolution suggested increased pro-inflammatory immune signatures and a positive TXNIP-M1 macrophage association (r = 0.63, p < 0.001), which should be interpreted as a transcriptome-derived hypothesis rather than validated murine immune-cell proportions. AI-based models consistently ranked TXNIP/NLRP3 as high-contribution features under internal validation, and removal of these targets reduced model performance. A five-gene inflammatory score achieved an internally evaluated AUC of 0.87, while two-sample MR supported positive genetic associations involving TXNIP expression, TBI risk, NLRP3 and IL-1β expression. Collectively, these findings prioritize the TXNIP/NLRP3/CASP1 module as a computationally supported candidate mechanism through which HT may influence oxidative stress-inflammasome-immune coupling in TBI. This study provides an interpretable drug-target-pathway-phenotype framework and identifies TXNIP, NLRP3, and CASP1 as priority nodes for future experimental validation.

Artificial Intelligence↗

PubMed2006

Identification of the zinc binding ligands and the catalytic residue in human aspartoacylase, an enzyme involved in Canavan disease.

Canavan disease is an autosomal-recessive neurodegenerative disorder caused by a lack of aspartoacylase, the enzyme that degrades N-acetylaspartate (NAA) into acetate and aspartate. With a view to studying the mechanisms underlying the action of human aspartoacylase (hASP), this enzyme was expressed in a heterologous Escherichia coli system and characterized. The recombinant protein was found to have a molecular weight of 36 kDa and kinetic constants K(m) and k(cat) of 0.20 +/- 0.03 mM and 14.22 +/- 0.48 s(-1), respectively. Sequence alignment showed that this enzyme belongs to the carboxypeptidase metalloprotein family having the conserved motif H(21)xxE(24)(91aa)H(116). We further investigated the active site of hASP by performing modelling studies and site-directed mutagenesis. His21, Glu24 and His116 were identified here for the first time as the residues involved in the zinc-binding process. In addition, mutations involving the Glu178Gln and Glu178Asp residues resulted in the loss of enzyme activity. The finding that wild-type and Glu178Asp have the same K(m) but different k(cat) values confirms the idea that the carboxylate group contributes importantly to the enzymatic activity of aspartoacylase.

Amidohydrolases↗

PubMed2006

The role of action effects in 12-month-olds' action control: a comparison of televised model and live model.

The present study investigated differences in infant imitation after watching a televised model and a live model and addressed the issue of whether action effects influence infants' action control in both cases. In a 2x2 design, 12-month-old infants observed a live or a televised model performing a three-step action sequence, in which either the 2nd or the 3rd action step was combined with an acoustical action effect. We assumed that infants would use the observed action-effect relations for their own action control in the test phase afterwards. Even though results exhibited differences in the absolute amount of imitation between the two demonstration groups, both groups showed similar result patterns regarding the action effect manipulation: infants imitated the action step that was followed by a salient action effect more often and mostly as the first target action, emphasizing the important role of action effects in infants' action control.

Acoustic Stimulation↗

PubMed2006

Quantifying uranium complexation by groundwater dissolved organic carbon using asymmetrical flow field-flow fractionation.

The long-term mobility of actinides in groundwaters is important for siting nuclear waste facilities and managing waste-rock piles at uranium mines. Dissolved organic carbon (DOC) may influence the mobility of uranium, but few field-based studies have been undertaken to examine this in typical groundwaters. In addition, few techniques are available to isolate DOC and directly quantify the metals complexed to it. Determination of U-organic matter association constants from analysis of field-collected samples compliments laboratory measurements, and these constants are needed for accurate transport calculations. The partitioning of U to DOC in a clay-rich aquitard was investigated in 10 groundwater samples collected between 2 and 30 m depths at one test site. A positive correlation was observed between the DOC (4-132 mg/L) and U concentrations (20-603 microg/L). The association of U and DOC was examined directly using on-line coupling of Asymmetrical Flow Field-Flow Fractionation (AsFlFFF) with UV absorbance (UVA) and inductively coupled plasma-mass spectrometer (ICP-MS) detectors. This method has the advantages of utilizing very small sample volumes (20-50 microL) as well as giving molecular weight information on U-organic matter complexes. AsFlFFF-UVA results showed that 47-98% of the DOC (4-136 mg C/L) was recovered in the AsFlFFF analysis, of which 25-64% occurred in the resolvable peak. This peak corresponded to a weight-average molecular weight of about 900-1400 Daltons (Da). In all cases, AsFlFFF-ICP-MS suggested that<or=2% of the U, likely present as U(VI), was complexed with the DOC. This result was in good agreement with the U speciation modeling performed on the sample taken from the 2.3 m depth, which predicted approximately 3% DOC-complexed U. This good agreement suggests that the AsFlFFF-ICP-MS method may be very useful for determining U-organic matter association in small volume samples. Because the pH (7.0-8.1) and carbonate concentrations of these waters are typical of many groundwaters, these data suggested that facilitated transport of U by DOC may be limited in its importance in many groundwater systems.

Benzopyrans↗

PubMed2005

Integrated treatment and recycling of stormwater: a review of Australian practice.

With the use of water approaching, and in some cases exceeding, the limits of sustainability in many locations, there is an increasing recognition of the need to utilise stormwater for non-potable requirements, thus reducing the demand on potable sources. This paper presents a review of Australian stormwater treatment and recycling practices as well as a discussion of key lessons and identified knowledge gaps. Where possible, recommendations for overcoming these knowledge gaps are given. The review of existing stormwater recycling systems focussed primarily on the recycling of general urban runoff (runoff generated from all urban surfaces) for non-potable purposes. Regulations and guidelines specific to stormwater recycling need to be developed to facilitate effective design of such systems, and to minimise risks of failure. There is a clear need for the development of innovative techniques for the collection, treatment and storage of stormwater. Existing stormwater recycling practice is far ahead of research, in that there are no technologies designed specifically for stormwater recycling. Instead, technologies designed for general stormwater pollution control are frequently utilised, which do not guarantee the necessary reliability of treatment. Performance modelling for evaluation purposes also needs further research, so that industry can objectively assess alternative approaches. Just as many aspects of these issues may have impeded adoption of stormwater, another impediment to adoption has been the lack of a practical and widely accepted method for assessing the many financial, social and ecological costs and benefits of stormwater recycling projects against traditional alternatives. Such triple-bottom-line assessment methodologies need to be trialled on stormwater recycling projects. If the costs and benefits of recycling systems can be shown to compare favourably with the costs and benefits of conventional practices this will provide an incentive to overcome other obstacles to widespread adoption of stormwater recycling.

Australia↗

PubMed2006

The anion gap (AG): studies in the nephrotic syndrome and diabetic ketoacidosis (DKA).

Although "unmeasured" anions contribute to metabolic acidosis in a variety of disease states, they are generally not measured directly but estimated from the calculation of "gaps." Among the most commonly used method, the anion gap (AG) is not only a function of "unmeasured" anions, but also it is a function of plasma non-carbonate buffers (albumin and phosphate), the plasma pH, and the method of measurement. To clarify the contribution of non-carbonate buffers to the AG, the Figge-Fencl-Waston model of human plasma was applied to laboratory values obtained from two novel populations, patients with nephrotic syndrome and patients with diabetic ketoacidosis (DKA). The model performed adequately, justifying the common clinical practice of correcting the AG for the net protein charge.

Acetoacetates↗

PubMed2005

Support vector machines for temporal classification of block design fMRI data.

This paper treats support vector machine (SVM) classification applied to block design fMRI, extending our previous work with linear discriminant analysis [LaConte, S., Anderson, J., Muley, S., Ashe, J., Frutiger, S., Rehm, K., Hansen, L.K., Yacoub, E., Hu, X., Rottenberg, D., Strother S., 2003a. The evaluation of preprocessing choices in single-subject BOLD fMRI using NPAIRS performance metrics. NeuroImage 18, 10-27; Strother, S.C., Anderson, J., Hansen, L.K., Kjems, U., Kustra, R., Siditis, J., Frutiger, S., Muley, S., LaConte, S., Rottenberg, D. 2002. The quantitative evaluation of functional neuroimaging experiments: the NPAIRS data analysis framework. NeuroImage 15, 747-771]. We compare SVM to canonical variates analysis (CVA) by examining the relative sensitivity of each method to ten combinations of preprocessing choices consisting of spatial smoothing, temporal detrending, and motion correction. Important to the discussion are the issues of classification performance, model interpretation, and validation in the context of fMRI. As the SVM has many unique properties, we examine the interpretation of support vector models with respect to neuroimaging data. We propose four methods for extracting activation maps from SVM models, and we examine one of these in detail. For both CVA and SVM, we have classified individual time samples of whole brain data, with TRs of roughly 4 s, thirty slices, and nearly 30,000 brain voxels, with no averaging of scans or prior feature selection.

Algorithms↗

PubMed2026

Multi-omic characterization of the Hispanic/Latino blood lipidome reveals an additional locus and attenuated genetic prediction.

While lipids have been extensively investigated, genetic regulation of the circulating lipidome in diverse populations remains poorly understood. We conducted a lipidome-wide genome-wide association study (GWAS) of 830 lipid species in 2,287 Hispanic/Latino participants and performed predictive modeling across omics layers. We identified 7,593 genome-wide significant SNPs mapping to 208 genes. Conditional analysis disentangled the long-range linkage disequilibrium artifacts from the pleiotropic FADS1/2/3 cluster. Separately, we discovered an association at the GPLD1 locus for a circulating ceramide. Colocalization revealed shared genetic architecture with conventional lipids alongside distinct, species-specific pathways. Incorporating Native/Indigenous American expression quantitative trait loci (eQTLs) within a multi-omic framework uncovered 62 likely regulatory genes missed by European-centric gene expression models. Finally, genetically regulated predictive models demonstrated performance declining from transcriptomics to proteomics to lipidomics, reflecting increased distance from gene action along the molecular cascade. Our study provides a genetic landscape of lipid metabolism in a highly burdened population and highlights the challenges in predicting lipid abundance.

Hispanic/Latino population↗

PubMed2003

Predicting vascular complications in percutaneous coronary interventions.

OBJECTIVES: Using a large, current, regional registry of percutaneous coronary interventions (PCI), we identified risk factors for postprocedure vascular complications and developed a scoring system to estimate individual patient risk. BACKGROUND: A vascular complication (access-site injury requiring treatment or bleeding requiring transfusion) is a potentially avoidable outcome of PCI. METHODS: Data were collected on 18,137 consecutive patients undergoing PCI in northern New England from January 1997 to December 1999. Multivariate regression was used to identify characteristics associated with vascular complications and to develop a scoring system to predict risk. RESULTS: The rate of vascular complication was 2.98% (541 cases). Variables associated with increased risk in the multivariate analysis included age >or=70, odds ratio (OR) 2.7, female sex (OR 2.4), body surface area <1.6 m(2) (OR 1.9), history of congestive heart failure (OR 1.4), chronic obstructive pulmonary disease (OR 1.5), renal failure (OR 1.9), lower extremity vascular disease (OR 1.4), bleeding disorder (OR 1.68), emergent priority (OR 2.3), myocardial infarction (OR 1.7), shock (1.86), >or=1 type B2 (OR 1.32) or type C (OR 1.7) lesions, 3-vessel PCI (OR 1.5), use of thienopyridines (OR 1.4) or use of glycoprotein IIb/IIIa receptor inhibitors (OR 1.9). The model performed well in tests for significance, discrimination, and calibration. The scoring system captured 75% of actual vascular complications in its highest quintiles of predicted risk. CONCLUSION: Predicting the risk of post-PCI vascular complications is feasible. This information may be useful for clinical decision-making and institutional efforts at quality improvement.

Aged↗

PubMed1976

The Copper T 220C: a new long-acting copper intrauterine contraceptive device.

The Copper T(TCu) intrauterine contraceptive device (IUD) has been found to be an effective method of contraception but has the disadvantage of needing periodic replacement due to loss of copper through dissolution and fragmentation of the copper wire. Modification of the Copper T to overcome this disadvantage involved substitution of copper sleeves for wire on the vertical arm and the addition of copper sleeves to the horizonal arms to give an effective surface area of 220 sq. mm. of copper and an estimated life span of 20 years. A randomized comparative study was undertaken in 999 women to determine if the new model performed as well as the wire-wound Copper T 300. Net cumulative first-event rates at one year were as follows: TCu 220C-pregnancy 0.9, expulsion 3.7, removal for pain or bleeding 14.4; TCu 300-pregnancy 1.1, expulsion 3.1, removal for pain or bleeding 9.3. None of the differences in event rates were significant. If long-term follow-up confirms these findings, this new long-lasting copper intrauterine device could become the IUD of choice for all women.

Adolescent↗

PubMed1985

Risk factors for severe bacterial infections after valve replacement and aortocoronary bypass operations: analysis of 246 cases by logistic regression.

Risk factors for severe bacterial infections, that is, deep sternal wound infection, pneumonia, septicemia, and prosthetic valve endocarditis, were evaluated in 246 consecutive patients undergoing valve replacement (N = 84) or aortocoronary bypass operation (N = 162). Multiple logistic regression analysis was applied to determine the ability of putative risk factors to predict infection. The risk factors considered were age, sex, diabetes mellitus, duration of cardiopulmonary bypass (CPB), duration of operation, amount of blood restored on the day of operation, repeat thoracotomy for bleeding, intraaortic balloon pumping, reoperation, emergency operation, and the professional status of the surgeon. Severe infections occurred in similar frequency after valve replacement (8/84; 9.5%) and aortocoronary bypass (11/162; 6.8%). For patients who had a bypass procedure, repeat thoracotomy was the only factor significantly associated with infection (p = 0.0004). However, the classification analysis revealed that this variable alone is too unspecific for a reliable prediction. Univariate analysis indicated that restoration of more than 2,500 ml of blood (p = 0.0001), reoperation (p = 0.0821), duration of operation (p = 0.0061), duration of CPB (p = 0.0318), and intraaortic balloon pumping (p = 0.0281) were associated with infection following valve replacement. A model with three variables emerged from the multiple logistic regression: after correction for blood restoration, reoperation, and duration of CPB, no other variable was of additional predictive value. For patients who underwent valve replacement, the model performed well in predicting complications. The classification analysis revealed a high correspondence between observed and predicted instances of infection: it correctly predicted 75% of the patients with infection and 96% of those without infection.(ABSTRACT TRUNCATED AT 250 WORDS)

Adolescent↗

PubMed2002

Perceptron error surface analysis: a case study in breast cancer diagnosis.

Perceptrons are typically trained to minimize mean square error (MSE). In computer-aided diagnosis (CAD), model performance is usually evaluated according to other more clinically relevant measures. The purpose of this study was to investigate the relationship between MSE and the area (A(z)) under the receiver operating characteristic (ROC) curve and the high-sensitivity partial ROC area ((0.90)A'(z)). A perceptron was used to predict lesion malignancy based on two mammographic findings and patient age. For each performance measure, the error surface in weight space was visualized. Comparison of the surfaces indicated that minimizing MSE tended to maximize A(z), but not (0.90)A'(z).

Breast↗

PubMed1996

Intracellular molecular interactions of antitumor drug amsacrine (m-AMSA) as revealed by surface-enhanced Raman spectroscopy.

Cytotoxicity of several classes of antitumor DNA intercalators is thought to result from disturbance of DNA metabolism following trapping of the nuclear enzyme DNA topoisomerase II as a covalent complex on DNA. Here, molecular interactions of the potent antitumor drug amsacrine (m-AMSA), an inhibitor of topoisomerase II, within living K562 cancer cells have been studied using surface-enhanced Raman (SER) spectroscopy. The work is based on data of the previously performed model SER experiments dealing with amsacrine/DNA, drug/topoisomerase II and drug/DNA/topoisomerase II complexes in aqueous buffer solutions. The SER data indicated two kinds of amsacrine interactions in the model complexes with topoisomerase II alone or within ternary complex: non-specific (via the acridine moiety) and specific to the enzyme conformation (via the side chain of the drug). These two types of interactions have been both revealed by the micro-SER spectra of amsacrine within living K562 cancer cells. Our data suppose the specific interactions of amsacrine with topoisomerase II via the side chain of the drug (particular feature of the drug/topoisomerase II and ternary complexes) to be crucial for its inhibitory activity.

Amsacrine↗

PubMed2001

A novel approach to endourological training: training at the Surgical Skills Center.

PURPOSE: We investigated the effects of didactic teaching and supervised hands-on practice on endourological skills using high fidelity genitourinary bench models at a surgical skills laboratory. We also validated a global rating scale and checklist designed specifically for endourological tasks. MATERIALS AND METHODS: We assessed 17 urology residents for the ability to remove a mid ureteral stone using a high fidelity genitourinary model on 3 occasions, including a pre-test at the beginning of the study to assess baseline skills, after a didactic teaching session and after a supervised practice session on high fidelity models. Performance was graded according to a global rating scale, checklist, pass rating and time needed to complete task. RESULTS: Senior residents achieved significantly higher pre-test global rating scores than junior residents (p <0.01). One-way repeated measures analysis of variance revealed a significant effect of training on the endoscopic global rating score (p <0.001). Post-hoc tests demonstrated significant improvement in the global rating scores from the pre-test to the post-didactic session (p <0.05) and from the post-didactic to the post-practice session (p <0.01). Interrater reliability using the global rating scale was high (Pearson's r = 0.82, p <0.01). Significant but less powerful results were observed in the checklist score, pass rating and time. CONCLUSIONS: There was a positive effect of training at the surgical skills laboratory on endourological skills. The global rating scale showed good construct validity and reliability for assessing endourological tasks, more so than the checklist, pass rating or time.

Adult↗

PubMed2000

Air/water exchange of mercury in the Everglades I: the behavior of dissolved gaseous mercury in the Everglades Nutrient Removal Project

From 1996 to 1998 we determined dissolved gaseous mercury (DGM) in waters of the Everglades Nutrient Removal Project (ENR), a constructed wetlands. The concentrations of DGM measured in these waters (mean 7.3 +/- 9.5 pg l(-1)) are among the lowest reported in the literature, and suggest a system often near or slightly above equilibrium with Hg in ambient air. DGM exhibited both seasonal and diel trends, peaking at midday and during the summer. A simple box budget model of DGM in waters of the Everglades was developed using an interactive spreadsheet based on a mass balance among light-induced reduction of HgII (production of DGM), Hg0 oxidation (removal), and Hg0 evasion in a box (water column) consisting of a surface region with sunlight available and a lower dark region. The modeling results suggest high sensitivity of hourly DGM concentrations to DGM production rates and initial DGM levels. The sensitivity to Hg oxidation is lower than the sensitivity to DGM production. The model performance demonstrates successful simulations of a variety of DGM trends in the Everglades. In particular, it clearly demonstrates how it is possible to measure comparable rates of evasion over several Everglades sites with different DGM concentrations.

Journal Article↗

PubMed1999

Characterization of non-peptide bradykinin B2 receptor agonist (FR 190997) and antagonist (FR 173657).

Pharmacologic parameters for a novel non-peptide bradykinin (BK)-B2 receptor agonist, 8-[2,6-dichloro-3-[N-[(E)-4-(N-methylcarbamoylcinnamidoacetyl]-N-+ ++methylano] benzyloxy]-2-methyl-4-(2-pyridylmethoxy)quinoline (FR 190997) (pEC50, ED50 values) and for the antagonist (E)-3-(6-acetamido-3-pyridyl)-[N-[2,4-dichloro-3-[(2-methyl-8-quinolinyl ) oxymethyl] phenyl]-N-methylaminocarbonylmethyl] acrylamide (FR 173657) (pIC50, ID50 values) were measured using conventional contractile B2 receptor bioassays from rabbit, guinea pig and rat tissues and by mean of animal blood pressure models performed on anesthetized animals in the same species. In vitro assays (on the rabbit jugular vein and the guinea pig ileum) demonstrated that both the onset and duration of action of FR 190997 are prolonged compared to BK. These in vitro effects of FR 190997 strongly desensitized upon repeated tissue applications. Similar pEC50 values (7.7) were measured on the rabbit and the guinea pig tissues. In vivo, when injected intraarterially, FR 190997 produced hypotensive responses in rabbits and guinea pigs with ED50 values of 3.7 +/- 0.5 and 8.9 +/- 3.6 nmol/kg, respectively. Both the contractile and the hypotensive effects of FR 190997 were abolished by pretreating tissues (1 microM) or animals (0.1-0.5 micromol/kg) with D-Arg-[Hyp3,Thi5,D-Tic7,Oic8]BK (HOE 140) or FR 173657. FR 173657 (pIC550 approximately 8.40), as well as other known antagonists (e.g., HOE 140, D-Arg-[Hyp3,D-Phe7,Leu8]BK), inhibited the in vitro myotropic effects of BK on the rabbit, guinea pig and rat tissues. FR 173657 also abrogated the in vivo hypotensive responses elicited by BK in the rabbit (ID50 57 +/- 9 nmol/kg), the guinea pig (ID50 215 +/- 56 nmol/kg) and the rat (ID50 187 +/- 50 nmol/kg). The in vivo duration of action of FR 173657 was significantly lower in the rabbit (= 20 min) than in the guinea pig and the rat (> 90 min). It is concluded that the non-peptides FR 190997 and FR 173657 enable efficient activation and antagonism of rabbit and guinea pig B2 receptors. These non-peptide molecules represent a marked progress in medicinal chemistry and may be useful to define the role played by the kallikrein/kinin system in vivo.

Animals↗

PubMed2003

FiGHTS: a preliminary screening tool for adolescent firearms-carrying.

STUDY OBJECTIVE: Adolescent firearms-carrying is a risk factor for serious injury and death. Clinical screening tools for firearms-carrying have not yet been developed. We present the development of a preliminary screening test for adolescent firearms-carrying based on the growing body of knowledge of firearms-related risk factors. METHODS: A convenience sample of 15,000 high school students from the 1999 National Youth Risk Behavior Survey was analyzed for the purpose of model building. Known risk factors for firearms-carrying were candidates for 2 models predicting recent firearms-carrying. The "brief FiGHTS score" screening tool excluded terms related to sexual behavior, significant substance abuse, or criminal behavior (Fi=fighting, G=gender, H=hurt while fighting, T=threatened, S=smoker). An "extended FiGHTS score," which included 13 items, was developed for more precise estimates. RESULTS: The brief FiGHTS score had a sensitivity of 82%, a specificity of 71%, and an area under the receiver operating characteristic (ROC) curve of 0.84. The extended FiGHTS score had an area under the ROC curve of 0.90. Both models performed well in a validation data set of 55,000 students. CONCLUSION: The brief and extended FiGHTS scores have high sensitivity and specificity for predicting firearms-carrying and may be appropriate for clinical testing.

Adolescent↗

PubMedDate not supplied

ESOL: estimating aqueous solubility directly from molecular structure.

This paper describes a simple method for estimating the aqueous solubility (ESOL--Estimated SOLubility) of a compound directly from its structure. The model was derived from a set of 2874 measured solubilities using linear regression against nine molecular properties. The most significant parameter was calculated logP(octanol), followed by molecular weight, proportion of heavy atoms in aromatic systems, and number of rotatable bonds. The model performed consistently well across three validation sets, predicting solubilities within a factor of 5-8 of their measured values, and was competitive with the well-established "General Solubility Equation" for medicinal/agrochemical sized molecules.

Journal Article↗