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At least 1,081 records · Page 60Linked to original sources
PubMed1998

Assessment of myocardial viability: Dobutamine echocardiography and thallium-201 single-photon emission computed tomographic imaging predict the postoperative improvement of left ventricular function after bypass surgery.

The aim of this study was to evaluate the usefulness of dobutamine echocardiography and quantitative thallium-201 single photon emission computed tomography myocardial scintigraphy with reinjection in the detection of viable myocardium in patients with coronary artery disease and reduced left ventricular function, which will improve after aortocoronary bypass surgery. Forty-eight patients (47 men, aged 61 +/- 6 years) with angiographically documented reduced left ventricular function (ejection fraction 35 +/- 14, 63% with chronic transmural myocardial infarction) were examined by dobutamine two-dimensional echocardiography (before and during low dosage), 201Tl, and gated radionuclide ventriculography before and 3 +/- 2 months after aortocoronary bypass surgery. Four of 55 areas classified viable before operation were revascularized inadequately and discarded. Global left ventricular ejection fraction at rest rose from 35% +/- 14% before operation to 40% +/- 13% (p < 0.05) after operation. Stress-induced perfusion defects involved 40% +/- 19% of the left ventricle circumference after stress and showed a significant reduction of size to 23% +/- 14% (p < 0.01) at rest, 4 hours later, and after reinjection. This value fell to 16% +/- 12% (p < 0.05) 3 months after aortocoronary bypass surgery. We conclude that both dobutamine echocardiography (sensitivity 95%, specificity 80%, positive predictive value 87%, negative predictive value 88%) and 201Tl studies (sensitivity 87%, specificity 98%, positive predictive value 97%, negative predictive value 93%) are suitable and comparable accurate methods for predicting improvement in systolic function 3 months after revascularization in a selected population with a high prevalence of viable but hypokinetic or akinetic myocardium.

Aged↗
PubMed1994

Computer-assisted modeling, prediction, and multifactor optimization in micellar electrokinetic chromatography of ionizable compounds.

Previously, the use of phenomenological models to describe the migration behavior of acidic solutes in micellar electrokinetic chromatography (MEKC) was reported. In this paper, the phenomenological approach is further extended by including both acidic and basic solutes and simultaneously taking two important experimental factors (pH and micelle concentration) into consideration. In addition, a general method is described to model the migration behavior of ionizable (both acidic and basic) solutes in MEKC with anionic and cationic micelles. The practical implication of the phenomenological approaches is that they will provide quantitative relationships between solute migration and experimental factors such that the migration behavior can be predicted on the basis of a few initial experiments and that physicochemical parameters of solutes can also be estimated from model fitting. Through computer-assisted modeling, migration behavior of several acidic and basic solutes over a pH-micelle concentration factor space was successfully predicted on the basis of only five experiments. Furthermore, this phenomenological approach was used to predict the separation of a group of aromatic amines in MEKC with anionic micelles, which resulted in a successful separation of 18 aromatic amines in less than 15 min.

Chemistry Techniques, Analytical↗
PubMed2006

A hybrid mixture discriminant analysis-random forest computational model for the prediction of volume of distribution of drugs in human.

A computational approach is described that can predict the VD(ss) of new compounds in humans, with an accuracy of within 2-fold of the actual value. A dataset of VD values for 384 drugs in humans was used to train a hybrid mixture discriminant analysis-random forest (MDA-RF) model using 31 computed descriptors. Descriptors included terms describing lipophilicity, ionization, molecular volume, and various molecular fragments. For a test set of 23 proprietary compounds not used in model construction, the geometric mean fold-error (GMFE) was 1.78-fold (+/-11.4%). The model was also tested using a leave-class out approach wherein subsets of drugs based on therapeutic class were removed from the training set of 384, the model was recast, and the VD(ss) values for each of the subsets were predicted. GMFE values ranged from 1.46 to 2.94-fold, depending on the subset. Finally, for an additional set of 74 compounds, VD(ss) predictions made using the computational model were compared to predictions made using previously described methods dependent on animal pharmacokinetic data. Computational VD(ss) predictions were, on average, 2.13-fold different from the VD(ss) predictions from animal data. The computational model described can predict human VD(ss) with an accuracy comparable to predictions requiring substantially greater effort and can be applied in place of animal experimentation.

Algorithms↗
PubMed1996

Computational method to predict mitochondrially imported proteins and their targeting sequences.

Most of the proteins that are used in mitochondria are imported through the double membrane of the organelle. The information that guides the protein to mitochondria is contained in its sequence and structure, although no direct evidence can be obtained. In this article, discriminant analysis has been performed with 47 parameters and a large set of mitochondrial proteins extracted from the SwissProt database. A computational method that facilitates the analysis and objective prediction of mitochondrially imported proteins has been developed. If only the amino acid sequence is considered, 75-97% of the mitochondrial proteins studied have been predicted to be imported into mitochondria. Moreover, the existence of mitochondrial-targeting sequences is predicted in 76-94% of the analyzed mitochondrial precursor proteins. As a practical application, the number of unknown yeast open reading frames that might be mitochondrial proteins has been predicted, which revealed that many of them are clustered.

Amino Acid Sequence↗
PubMed1988

The predictive value of computed tomography and Haemophilus influenzae capsular antigen in subdural fluid collections.

A study was made of 52 patients with Haemophilus influenzae type B meningitis complicated by subdural collections of fluid to determine which of these collections were sterile (effusions) and which infected (empyema). This differentiation is important for the treatment which differs in the two conditions. Cranial computed tomography (CT) alone was not as reliable as the combination of CT associated with detection of Haemophilus influenzae capsular antigen, in accurately predicting if a subdural fluid collection was infected, or had a high probability of becoming infected.

Bacterial Capsules↗
PubMed1996

A computer model for predicting image quality after photorefractive keratectomy.

BACKGROUND: Accurately predicting visual performance remains a concern in refractive surgery. The effects of the eye's optics on retinal image quality were investigated using computer ray tracing to model the human eye after photorefractive keratectomy (PRK). METHODS: Ray-tracing analysis was used with an anatomically realistic model of the human eye including aspheric surfaces and crystalline lens gradient index distributions. The contribution of corneal curvature to refractive error was investigated using data of axial length, corneal power, anterior chamber depth, and lens power from 318 eyes from the literature. The computer interface was specifically designed for use with PRK and provides graphical plots of the remodeled eye, ray paths and retinal image formation. RESULTS: Modeling the optical contribution of corneal curvature resulted in an improvement in predicted refractive state of the eye as a function of axial length expressed as the R2 value of the regression analysis from 0.88 to 0.96. Subsequently, analyses were conducted for single and multizone treatment areas of differing diameter and with varying pupil size. Retinal image quality following PRK for the human cornea was found to be affected by not only the corneal parameters of anterior curvature and thickness, but also by axial length, pupil size, and anterior chamber depth. CONCLUSIONS: The inclusion of multiple interdependent optical parameters showed differences from conventional methods in predicting refractive outcome following PRK and revealed factors affecting image quality may account for some imperfections in visual performance based on simpler optical modeling.

Anterior Chamber↗
PubMed1996

A computer model for predicting the demand for end-stage renal failure (ESRF) treatment, contract setting and monitoring.

BACKGROUND: The high cost of end-stage renal failure (ESRF) treatment, and the anticipated need for expansion of the service at a time of limited resources for health care expenditure, means that careful planning of such an expansion is necessary. This needs to inform the setting and monitoring of contracts between commissioning organizations and providers of treatment. A spreadsheet based computer model is described which fulfils both of these needs. METHODS: A computer programme was written to run on a commonly available spreadsheet in order to predict the demand for ESRF treatment, set contracts, and monitor in year performance. RESULTS: The model described has facilitated contracting for ESRF services. Purchasers have used it to examine various planning scenarios, while the provider unit has used it to support a business case for further development. Using this model, the predictions for the Sheffield resident population are that the total number of patients on the ESRF treatment programme will increase from a mid-year average of 204 patients in the year 1994-95 to 266 patients in the year 1999-2000, while costs increased over the same time period from 2.37 million pounds to 2.78 million pounds. CONCLUSIONS: A computer spreadsheet based model described is a useful tool for predicting demand, and setting and monitoring contracts, for treatment for ESRF. Problems with the model and potential further developments are discussed.

Competitive Bidding↗
PubMed2005

High-throughput protein production for X-ray crystallography and use of size exclusion chromatography to validate or refute computational biological unit predictions.

The production of large numbers of highly purified proteins for X-ray crystallography is a significant bottleneck in structural genomics. At the Joint Center for Structural Genomics (JCSG; http://www.jcsg.org), specific automated protein expression, purification, and analytical methods are being utilized to study the proteome of Thermotoga maritima. Anion exchange and size exclusion chromatography (SEC), intended for the production of highly purified proteins, have been automated and the procedures are described here in detail. Analytical SEC has been included as a standard quality control test. A biological unit (BU) is the macromolecule that has been proven or is presumed to be functional. Correct assignment of BUs from protein structures can be difficult. BU predictions obtained via the Protein Quaternary Structure file server (PQS; http://pqs.ebi.ac.uk/) were compared to SEC data for 16 representative T. maritima proteins whose structures were solved at the JCSG, revealing an inconsistency in five cases. Herein, we report that SEC can be used to validate or disprove PQS-derived oligomeric models. A substantial amount of associated SEC and structural data should enable us to use certain PQS parameters to gauge the accuracy of these computational models and to generally improve their predictions.

Bacterial Proteins↗
PubMed2007

Does moderate celiac axis stenosis identified on preoperative multidetector computed tomographic angiography predict an increased risk of complications after pancreaticoduodenectomy for malignant pancreatic tumors?

OBJECTIVES: To identify any association between celiac artery compromise found on computed tomographic angiography and the incidence of postoperative and perioperative complications. METHODS: The computed tomographic angiograms of 36 patients who underwent the Whipple procedure for pancreatic adenocarcinoma were examined retrospectively. The association between the results and surgical course was investigated. RESULTS: Twelve patients (33%) had significant postoperative complications. Ten (28%) had evidence of celiac artery stenosis. Stenosis ranged from 20% to 60%. There was no evidence of a difference between the 2 groups. CONCLUSION: There seems to be no evidence of an increased risk of postoperative or perioperative complication in patients undergoing the Whipple procedure, with a celiac stenosis of up to 60%.

Adenocarcinoma↗
PubMedDate not supplied

Toward designing drug-like libraries: a novel computational approach for prediction of drug feasibility of compounds.

Prediction of the degree of drug-like character in small molecules is of great industrial interest. The major barrier, however, is the lack of a definition for drug-like character. We used the concept of the multilevel chemical compatibility (MLCC) between a compound and a drug library as a measure of the drug-like character of a compound. The rationale is that the local chemical environment of each atom or group of atoms in a compound largely contributes to the stability, toxicity, and metabolism in vivo. A systematic comparison of the local environments within a compound and those within the existing drugs provides a basis for determining whether and how much a compound is drug-like. We applied the MLCC calculations to four test sets: top selling drugs, compounds under biological testing prior to the preclinical test, anticancer drugs, and compounds known to have poor drug-like character. The following conclusions were obtained: (1) A convergent number of unique local structure types were found in the analysis of the library of the existing drugs. It suggests that the current drug library contains about 80% of all the viable types; therefore, discovery of a drug with new local structures is only an event of relatively small probability. (2) The method is highly selective in discerning drug-like compounds: most of the top drugs are predicted to be drug-like, about one-quarter of the biological testing compounds are drug-like, and about one-fifth of the anticancer drugs are drug-like. (3) The method also correctly predicted that none of the known problematic compounds are drug-like. (4) The method is fast enough for computational screening of virtual combinatorial chemistry libraries and databases of available compounds.

Combinatorial Chemistry Techniques↗
PubMed1994

Investigation of computer lung model-predicted DLCO during single-breath maneuvers.

A computer model based on the theoretical gas absorption equations of Martonen and Wilson (J. Math. Biol. 14: 203-220, 1982) was developed to predict changes in single-breath diffusing capacity of the lung for carbon monoxide (DLCO) with alterations in anatomic dead space, alveolar volume, and inspiratory time. The computer model predictions were compared with results obtained from normal subjects performing DLCO maneuvers under correspondingly altered conditions to assess the validity of the Martonen-Wilson equations. In normal subjects, a theoretical "ideal" single-breath DLCO was derived from measured DLCO and adjusted to instantaneous inspiratory and expiratory times with this three-phase computer model. Clinical single-breath DLCO measurements with increased external dead space and inspiratory and expiratory times in normal subjects correlated well with our mathematical model predictions (all r > 0.80, P < 0.001) but did not correlate closely with the predicted effects of alveolar volume on DLCO. This study demonstrates that uniform gas absorption equations of Martonen and Wilson closely predict changes in observed DLCO with systematic variation of inspiratory and expiratory time in normal subjects at full lung volume and appear to be a reasonable estimation of normal physiological events during single-breath carbon monoxide absorption.

Adult↗
PubMed1987

Serum phenobarbital concentration predictions by a personal computer software system.

The ability of a personal computer software system to predict actual serum phenobarbital concentrations (SPC) in outpatients taking phenobarbital chronically was assessed by comparing actual with predicted SPC for accuracy, bias, and precision. Data for a four-year period were collected on patients at an outpatient clinic's pharmacokinetic consultation service. The study group included 50 adults and children with at least one SPC taken at a known time after dose administration. Input variables were weight, sex, height, age, concomitant drugs and diseases, phenobarbital dosage regimen, and the time and reported value of all SPC. Initially, SIMKIN (SIMulated KINetics) simulated dosing regimens on the basis of literature estimates of pharmacokinetic parameters; SPC were then estimated for these regimens and compared with actual values. One or two additional SPC were added to the input data and analyzed, and the predicted SPC compared with actual values. Although SIMKIN's accuracy and bias as measured by regression analysis and mean prediction error, respectively, were within clinically acceptable limits, the precision was not. However, these results are limited by the population studied. Patient compliance, concomitant phenytoin therapy, changes in phenobarbital pharmacokinetic parameters with chronic dosing, and disease interactions may significantly affect predictive ability. The clinical effects of these factors need to be evaluated to further improve predictions.

Adolescent↗
PubMed2000

A computational model for the prediction of total knee replacement kinematics in the sagittal plane.

A computational model has been developed using a current generation computer-aided engineering (CAE) package to predict total knee replacement (TKR) kinematic in the sagittal plane. The model includes friction and soft tissue restraint varying according to the flexion angle. The model was validated by comparing the outcomes of anterior-posterior (A-P) laxity tests of two contemporary knee replacements against data obtained from a knee simulating machine. It was also validated against predictions from a computer model reported in the literature. Results show good agreement in terms of A-P displacements. Further tests were performed to determined the influence of the soft tissue restraints varying with flexion angle. This work represents the first attempt to use a sophisticated commercial CAE package to predict TKR motions and the advantages of the modelling procedure chosen are discussed.

Biomechanical Phenomena↗
PubMed1995

Computer simulations to predict the availability of peptides with known HLA class I motifs generated by proteolysis of dengue fever virus (DFV) type 1 structural and nonstructural proteins in infected cells.

Cytotoxic T cells that recognize dengue fever viral (DFV) peptides were reported. To predict the cleavage pattern of DFV proteins by cytoplasmic proteasomes into nonapeptides with motifs fitting known HLA class I molecules, the computer program "Findpatterns" was used. In this study the combined amino acid motifs for proteolytic cleavages and the HLA class I haplotype-restricted peptides were analyzed. It was noted that putative peptides with motifs of HLA A2 and A68 were abundant compared with nonapeptides with motifs HLA A24, B8, B35, and B53. The possible interpretation of the computer analysis in explaining the cellular immune response in endogenous populations of endemic DF is discussed.

Amino Acid Sequence↗
PubMed2001

Linear regression and computational neural network prediction of tetrahymena acute toxicity for aromatic compounds from molecular structure.

A quantitative structure toxicity relationship (QSTR) has been derived for a diverse set of 448 industrially important aromatic solvents. Toxicity was expressed as the 50% growth impairment concentration (ICG(50)) for the ciliated protozoa Tetrahymena and spans the range -1.46 to 3.36 log units. Molecular descriptors that encode topological, geometrical, electronic, and hybrid geometrical-electronic structural features were calculated for each compound. Subsets of molecular descriptors were selected via a simulated annealing technique and a genetic algorithm. From this reduced pool of descriptors, multiple linear regression models and nonlinear models using computational neural networks (CNNs) were derived and then used to predict the ICG(50) values for an external set of representative compounds. An average of 10 nonlinear CNN models with 11-5-1 architecture was found to best describe the system with root-mean-square errors of 0.28, 0.29, and 0.34 log units for the training, cross validation, and prediction sets, respectively.

Animals↗
PubMed2003

Computational fluid dynamics prediction of blood damage in a centrifugal pump.

This study explores a quantitative evaluation of blood damage that occurs in a continuous flow left ventricular assist device due to fluid stress. Computational fluid dynamics (CFD) analysis is used to track the shear stress history of 388 particle streaklines. The accumulation of shear and exposure time is integrated along the streaklines to evaluate the levels of blood trauma. This analysis, which includes viscous and turbulent stresses, provides a statistical estimate of possible damage to cells flowing through the pump. In vitro normalized index of hemolysis values for clinically available ventricular assist devices were compared to our damage indices. This allowed for an order of magnitude comparison between our estimations and experimentally measured hemolysis levels, which resulted in a reasonable correlation. This work ultimately demonstrates that CFD is a convenient and effective approach to analyze the Lagranian behavior of blood in a heart assist device.

Centrifugation↗
PubMed1995

Computer simulations to predict the availability of peptides with known HLA class I motifs possibly generated by proteolysis of HIV-1 proteins in infected cells.

Cytotoxic T cells that recognize HIV-1 peptides generated from all viral proteins were reported. To predict the cleavage pattern of HIV-1 proteins by cytoplasmic proteasomes into peptides with motifs fitting known HLA class I molecules, the computer program Findpatterns was used. In this paper the combined amino acids patterns for proteolytic cleavages and the HLA class I haplotype-restricted peptides motifs are studied. It was noted that peptides with motifs of HLA class I A2 and A68 were abundant compared with HLA class 5B2, B8, B53, and B35.

Amino Acid Sequence↗
PubMed2003

Computed tomographic parameters predicting fatal outcome in large middle cerebral artery infarction.

BACKGROUND: Large middle cerebral artery (MCA) ischaemic stroke when associated with extensive mass effect can result in brain herniation and neurological death. As yet there are few guidelines to aid the selection of patients for aggressive interventional therapies, such as decompression hemicraniectomy and/or hypothermia. METHODS: We studied a cohort of patients from seven centres with large MCA infarction requiring neurocritical care. The purpose of this analysis was to assess the use of early radiological signs on follow-up computed tomographic (CT) signs performed within 48 h of stroke onset for predicting mortality at 30 days. The CT parameters assessed included horizontal displacement of the septum pellucidum, pineal shift, complete or partial infarction of the temporal lobe, involvement of additional vascular territories, and the presence of hydrocephalus. The primary outcome measure was in-hospital death within 30 days. RESULTS: One hundred and thirty-five patients who had follow-up CT scans within 48 h were identified from a total of 201 patients with large MCA infarction that received conventional medical therapy alone. The median age was 68 (range 29-99), 56% were female, and the median NIHSS category was 26-30 at 48 h. Among CT variables in univariable analysis, anteroseptal shift >/=5 mm, pineal shift >/=2 mm, complete temporal lobe infarction, involvement beyond the MCA territory, and moderate or severe hydrocephalus were equally predictive of death. Multivariable analysis adjusting for time to CT scan revealed the following predictors of fatal outcome: anteroseptal shift >/=5 mm (OR 10.9; 95% CI 3.2-37.6), NIHSS within 48 h >20 (OR 6.6; 95% CI 2.3-19.3), and infarction beyond the MCA territory (OR 4.9; 95% CI 1.6-15.0). CONCLUSIONS: We identified the role of early CT signs in predicting death following massive MCA infarction. The CT parameters anteroseptal shift (>5 versus </=5 mm), pineal shift >/=2 mm, hydrocephalus, temporal lobe infarction, and other vascular territory infarction if present were predictive of fatal outcome. These CT parameters require prospective validation before they should be considered reliable markers for decision-making.

Adult↗