Comparison of testing of collimator and beam alignment, focal spot size with slit camera, and tube current consistency using computed radiography and conventional screen-film systems.

Conversion to a filmless technique of physical performance testing is becoming a topic of much interest to researchers. We assessed the use of a computed radiography (CR) system with postprocessing software as an alternative tool for performing the three physical performance tests of an x-ray tube. Collimator and beam alignment, focal spot size, and milliampere second (mAs) linearity, were performed using a CR system. Results were then compared with those obtained from a conventional screen-film (SF) system. The distances of collimator misalignment measured by the SF system were decreased while peak tube voltage (kVp) was increased (mAs was fixed), whereas those measured by CR were independent of exposure level. The degrees of beam collimator misalignment measured by the CR system were not different from those measured by the SF system. The differences in focal spot dimensions measured by SF and CR systems were less than 4% for large and small focal spot size in both width and length. The mAs linearity evaluated by the SF system agreed with those evaluated by the dose measurement at 50 kVp and 4 mAs, as well as 55 kVp and 3.2 mAs, while the mAs linearity test using the CR system agreed with those using the dose measurement method for all exposure levels. In summary, a CR system could be utilized to assess the three physical performance tests of a single x-ray tube, but required more time than an SF system. Medical physicists with image processing skills were needed to perform the analyses.

Proteochemometric model for predicting the inhibition of penicillin-binding proteins.

Neisseria gonorrhoeae infection threatens to become an untreatable sexually transmitted disease in the near future owing to the increasing emergence of N. gonorrhoeae strains with reduced susceptibility and resistance to the extended-spectrum cephalosporins (ESCs), i.e. ceftriaxone and cefixime, which are the last remaining option for first-line treatment of gonorrhea. Alteration of the penA gene, encoding penicillin-binding protein 2 (PBP2), is the main mechanism conferring penicillin resistance including reduced susceptibility and resistance to ESCs. To predict and investigate putative amino acid mutations causing ß-lactam resistance particularly for ESCs, we applied proteochemometric modeling to generalize N. gonorrhoeae susceptibility data for predicting the interaction of PBP2 with therapeutic ß-lactam antibiotics. This was afforded by correlating publicly available data on antimicrobial susceptibility of wild-type and mutant N. gonorrhoeae strains for penicillin-G, cefixime and ceftriaxone with 50 PBP2 protein sequence data using partial least-squares projections to latent structures. The generated model revealed excellent predictability (R2=0.91, Q2=0.77, QExt2=0.78). Moreover, our model identified amino acid mutations in PBP2 with the highest impact on antimicrobial susceptibility and provided information on physicochemical properties of amino acid mutations affecting antimicrobial susceptibility. Our model thus provided insight into the physicochemical basis for resistance development in PBP2 suggesting its use for predicting and monitoring novel PBP2 mutations that may emerge in the future.

Illuminating the origins of spectral properties of green fluorescent proteins via proteochemometric and molecular modeling.

Green fluorescent protein (GFP) has immense utility in biomedical imaging owing to its autofluorescent nature. In efforts to broaden the spectral diversity of GFP, there have been several reports of engineered mutants via rational design and random mutagenesis. Understanding the origins of spectral properties of GFP could be achieved by means of investigating its structure-activity relationship. The first quantitative structure-property relationship study for modeling the spectral properties, particularly the excitation and emission maximas, of GFP was previously proposed by us some years ago in which quantum chemical descriptors were used for model development. However, such simplified model does not consider possible effects that neighboring amino acids have on the conjugated π-system of GFP chromophore. This study describes the development of a unified proteochemometric model in which the GFP chromophore and amino acids in its vicinity are both considered in the same model. The predictive performance of the model was verified by internal and external validation as well as Y-scrambling. Our strategy provides a general solution for elucidating the contribution that specific ligand and protein descriptors have on the investigated spectral property, which may be useful in engineering novel GFP variants with desired characteristics.

Insights into antioxidant activity of 1-adamantylthiopyridine analogs using multiple linear regression.

A data set of 1-adamantylthiopyridine analogs (1-19) with antioxidant activity, comprising of 2,2-diphenyl-1-picrylhydrazyl (DPPH) and superoxide dismutase (SOD) activities, was used for constructing quantitative structure-activity relationship (QSAR) models. Molecular structures were geometrically optimized at B3LYP/6-31g(d) level and subjected for further molecular descriptor calculation using Dragon software. Multiple linear regression (MLR) was employed for the development of QSAR models using 3 significant descriptors (i.e. Mor29e, F04[N-N] and GATS5v) for predicting the DPPH activity and 2 essential descriptors (i.e. EEig06r and Mor06v) for predicting the SOD activity. Such molecular descriptors accounted for the effects and positions of substituent groups (R) on the 1-adamantylthiopyridine ring. The results showed that high atomic electronegativity of polar substituent group (R = CO2H) afforded high DPPH activity, while substituent with high atomic van der Waals volumes such as R = Br gave high SOD activity. Leave-one-out cross-validation (LOO-CV) and external test set were used for model validation. Correlation coefficient (QCV) and root mean squared error (RMSECV) of the LOO-CV set for predicting DPPH activity were 0.5784 and 8.3440, respectively, while QExt and RMSEExt of external test set corresponded to 0.7353 and 4.2721, respectively. Furthermore, QCV and RMSECV values of the LOO-CV set for predicting SOD activity were 0.7549 and 5.6380, respectively. The QSAR model's equation was then used in predicting the SOD activity of tested compounds and these were subsequently verified experimentally. It was observed that the experimental activity was more potent than the predicted activity. Structure-activity relationships of significant descriptors governing antioxidant activity are also discussed. The QSAR models investigated herein are anticipated to be useful in the rational design and development of novel compounds with antioxidant activity.

Prediction of shape diameter undergoing coil embolization of saccular intracranial aneurysm treatment using a hybrid decision support system.

The purpose of the study was to design a hybrid decision support system (HDSS) that could simulate the embolized coil selection pattern of the radiologists in aneurysms treatment. As the longest available length of the coils should be used in most cases, therefore only the shape diameter (SD) selection was modeled and varied. Ninety-eight aneurysms successfully treated by a radiologist with coil embolization were divided into two groups (86 for training and 12 randomly selected for validating). Eight aneurysms treated by another radiologist were also used to cross validate the proposed HDSS. The HDSS was developed using the classification and the linear regression methods (LRM). The dome and the width of an aneurysm were used as the system inputs. The system outputs were the SDs of the first three coils indexed according to the insertion order. The HDSS that consisted of Bagging classification and LRM achieved the highest accuracy for all cases. The errors were within 1 mm for the SD selection of the first two coils. For the third coil, the SD selection within 1 mm bound had 80 % accuracy. The experimental results indicated the feasibility of using the HDSS as the guidance for selecting the SDs of the first two coils. The selection of the third coil required more training data for the rarely used SD. Moreover, the cross validation with another radiologist showed the feasibility of using the proposed HDSS as the guidance, however further validation with more data is recommended.