Stacking Gaussian processes to improve $$pK_a$$ p K a predictions in the SAMPL7 challenge

Journal of Computer-Aided Molecular Design - Accurate predictions of acid dissociation constants are essential to rational molecular design in the pharmaceutical industry and elsewhere. There has...     

T(2) selectivity: comparison between different kinds of RF pulses

Techniques allowing characterization of specific T(2) species are used to perform MR imaging of structures whose signal intensity is poor on conventional methodologies. T(2)-selective pulses can be used to discriminate signals from tissues with different T(2) values. In case of soliton pulses, the magnetization from all the T(2) species is inverted, with the exception of specific T(2) structures which have both the longitudinal and the transverse magnetization nulled on resonance. Solitons have the drawback of being very long even if the selected T(2) value is in the order of tens of milliseconds. The aim of this paper is to examine whether it is possible to use pulses shorter then solitons keeping their T(2) selectivity, that is keeping null longitudinal magnetization, while accepting some residual transverse magnetization for structures with the selected T(2). Different kinds of inversion pulses were generated, all to select the same T(2) species. Pulses performance was analyzed by studying the dependence of the residual transverse magnetization on resonance from the length of the pulse. An exponential relationship between transverse magnetization and pulse length was found, which was not dependent on the pulse type.     

A Generalized Estimate of the SLRBPolynomial Ripples for RF Pulse Generation

The nonlinearity of the parameter relations for the Shinnar–Le Roux RF pulse design algorithm has induced to performa classification based on the features of the slice profile dueto the RF pulse. In the present paper a generalization ofthe relation between the ripple amplitudes of the SLRBpolynomial and those of the slice profile is given. It allows generation of RF pulses with better slice profiles and slightly reduced energy, avoiding anya prioriclassification. The effect of our estimation has been shown by generating several pulses by generalized estimation ofBpolynomial ripples. In addition, their behavior has been compared to that of analogous pulses generated by means of the classification just mentioned.     

Relaxation effects on transverse magnetization using RF pulses long compared to T(2)

The transverse relaxation effects which occur during the application of optimized slice-selective Shinnar-Le Roux pulses are studied. The behavior of both longitudinal and transverse magnetization is examined, focusing the attention on changes which affect the absorption and dispersion components. Besides the reduction in amplitude, the absorption component was found to be unaffected by transverse relaxation times, whereas the dispersion component was strongly distorted. A comparison between the distortion components from pulses having same length but different bandwidths is given.     

Analysis of Pros and Cons in Using [68Ga]Ga-PSMA-11 and [18F]PSMA-1007: Production,Costs, and PET/CT Applications in Patients with Prostate Cancer

The aim of this work is to compare [⁶⁸Ga]Ga-PSMA-11 and [¹⁸F]PSMA-1007 PET/CT as imaging agents in patients with prostate cancer (PCa). Comparisons were made by evaluating times and costs of the radiolabeling process, imaging features including pharmacokinetics, and impact on patient management. The analysis of advantages and drawbacks of both radioligands might help to make a better choice based on firm data. For [⁶⁸Ga]Ga-PSMA-11, the radiochemical yield (RCY) using a low starting activity (L, average activity of 596.55 ± 37.97 MBq) was of 80.98 ± 0.05%, while using a high one (H, average activity of 1436.27 ± 68.68 MBq), the RCY was 71.48 ± 0.04%. Thus, increased starting activities of [⁶⁸Ga]-chloride negatively influenced the RCY. A similar scenario occurred for [¹⁸F]PSMA-1007. The rate of detection of PCa lesions by Positron Emission Tomography/Computed Tomography (PET/CT) was similar for both radioligands, while their distribution in normal organs significantly differed. Furthermore, similar patterns of biodistribution were found among [¹⁸F]PSMA-1007, [⁶⁸Ga]Ga-PSMA-11, and [¹⁷⁷Lu]Lu-PSMA-617, the most used agent for RLT. Moreover, the analysis of economical aspects for each single batch of production corrected for the number of allowed PET/CT examinations suggested major advantages of [¹⁸F]PSMA-1007 compared with [⁶⁸Ga]Ga-PSMA-11. Data from this study should support the proper choice in the selection of the PSMA PET radioligand to use on the basis of the cases to study.     

A new cytotoxic naphthoquinone from Paepalanthus latipes

Quinones constitute an important class of naturally occurring compounds. They are found in plants, fungi and bacteria. Large number of quinones has been associated with antitumor, antibacterial, antimalarial and antifungal activities. In this work we describe the isolation, structure determination and the cytotoxic index of a new 1,4-naphthoquinone isolated from the capitula of Paepalanthus latipes.