bluuebunny/crossref_metadata_2025_split huggingface dataset:
Is it possible to improve the quality of predictions from an “intelligent” use of multiple QSAR/QSPR/QSTR models?
Authors: Roy Kunal , Ambure Pravin , Kar Supratik , Ojha Probir Kumar 
Published: January 2018

AbstractQuantitative structure‐activity/property/toxicity relationship (QSAR/QSPR/QSTR) models are effectively employed to fill data gaps by predicting a given response from known structural features or physicochemical properties of new query compounds. The performance of a model should be assessed based on the quality of predictions checked through diverse validation metrics, which confirm the reliability of the developed QSAR models along with the acceptability of their prediction quality for untested compounds. There is an ongoing effort by QSAR modelers to improve the quality of predictions by lowering the predicted residuals for query compounds. In this endeavor, consensus models integrating all validated individual models were found to be more externally predictive than individual models in many previous studies. The objective of this work has been to explore whether the quality of predictions of external compounds can be enhanced through an “intelligent” selection of multiple models. The consensus predictions used in this study are not simple average of predictions from multiple models. It has been considered in the present study that a particular QSAR model may not be equally effective for prediction of all query compounds in the list. Our approach is different from the previous ones in that none of the previously reported methods considered selection of predictive models in a query compound specific way while at the same time using all or most of the valid models for the total set of query chemicals. We have implemented our approach in a software tool that is freely available via the web http://teqip.jdvu.ac.in/QSAR_Tools/ and http://dtclab.webs.com/software‐tools.
Simultaneous Binding of Hybrid Molecules Constructed with Dual DNA‐Binding Components to a G‐Quadruplex and Its Proximal Duplex
Authors: Asamitsu Sefan , Obata Shunsuke , Phan Anh Tuân , Hashiya Kaori , Bando Toshikazu , Sugiyama Hiroshi 
Published: January 2018

AbstractA G‐quadruplex (quadruplex) is a nucleic acid secondary structure adopted by guanine‐rich sequences and is considered to be relevant to various pharmacological and biological contexts. Although a number of researchers have endeavored to discover and develop quadruplex‐interactive molecules, poor ligand designability originating from topological similarity of the skeleton of diverse quadruplexes has remained a bottleneck for gaining specificity for individual quadruplexes. This work reports on hybrid molecules that were constructed with dual DNA‐binding components, a cyclic imidazole/lysine polyamide (cIKP), and a hairpin pyrrole/imidazole polyamide (hPIP), with the aim toward specific quadruplex targeting by reading out the local duplex DNA sequence adjacent to designated quadruplexes in the genome. By means of circular dichroism (CD), fluorescence resonance energy transfer (FRET), surface plasmon resonance (SPR), and NMR techniques, we showed the dual and simultaneous recognition of the respective segment via hybrid molecules, and the synergistic and mutual effect of each binding component that was appropriately linked on higher binding affinity and modest sequence specificity. Monitoring quadruplex and duplex imino protons of the quadruplex/duplex motif titrated with hybrid molecules clearly revealed distinct features of the binding of hybrid molecules to the respective segments upon their simultaneous recognition. A series of the systematic and detailed binding assays described here showed that the concept of simultaneous recognition of quadruplex and its proximal duplex by hybrid molecules constructed with the dual DNA‐binding components may provide a new strategy for ligand design, enabling targeting of a large variety of designated quadruplexes at specific genome locations.
Direct Reductive N‐Functionalization of Aliphatic Nitro Compounds
Authors: Rauser Marian , Ascheberg Christoph , Niggemann Meike 
Published: January 2018

AbstractThe first general protocol for the direct reductive N‐functionalization of aliphatic nitro compounds is presented. The nitro group is partially reduced to a nitrenoid, with a mild and readily available combination of B2pin2 and zinc organyls. Thereby, the formation of an unstable nitroso intermediate is avoided, which has so far severely limited reductive transformations of aliphatic nitro compounds. The reaction is concluded by an electrophilic amination of zinc organyls.
A Cross‐Dehydrogenative Annulation Strategy towards Synthesis of Polyfluorinated Phenanthridinones with Copper
Authors: Mandal Anup , Selvakumar Jayaraman , Dana Suman , Mukherjee Upasana , Baidya Mahiuddin 
Published: January 2018

AbstractThe first cross‐dehydrogenative annulation of (hetero)aromatic amides with polyfluoro(hetero)arenes is presented. This operationally simple oxidative annulation process is mediated by inexpensive copper salt, accommodates a wide range of substrates with exquisite chemo‐ and regioselectivity profile, and produces demanding polyfluorinated phenanthridinones in high yields (up to 92 %). Using alkenyl amides under identical conditions, the synthesis of polyfluorinated 2‐quinolones has also been accomplished. Given the importance of fluorinated heterocycles in the pharmaceutical industry and drug discovery, this work is highly significant.
Efficacy and safety analysis by age cohort of inotuzumab ozogamicin in patients with relapsed or refractory acute lymphoblastic leukemia enrolled in INO‐VATE
Authors: Jabbour Elias J. , DeAngelo Daniel J. , Stelljes Matthias , Stock Wendy , Liedtke Michaela , Gökbuget Nicola , O'Brien Susan , Wang Tao , Paccagnella M. Luisa , Sleight Barbara , Vandendries Erik , Advani Anjali S. , Kantarjian Hagop M. 
Published: January 2018

BACKGROUNDInotuzumab ozogamicin (InO) has demonstrated efficacy and tolerability in patients aged 18 to 78 years with relapsed/refractory acute lymphoblastic leukemia (ALL) in the INO‐VATE trial. This subset analysis compared the efficacy and safety of InO in younger and older patients.METHODSIntent‐to‐treat analyses of morphologic responses and overall survival (OS) included 326 randomized patients, and safety assessments included 307 patients receiving 1 or more doses of the study treatment. Of the 326 patients, 164 received InO at a starting dose of 1.8 mg/m2/cycle (0.8 mg/m2 on day 1 and 0.5 mg/m2 on days 8 and 15 of a 21‐ to 28‐day cycle [≤6 cycles]); 60 patients were aged ≥55 years, and 104 were aged <55 years.RESULTSFor older and younger patients, the median duration of InO therapy and the types and frequencies of adverse events of any grade were generally similar. Although the remission rates, median duration of remission (DOR), and progression‐free survival were similar with InO for those aged <55 years and those aged ≥55 years, OS was longer for younger patients (median, 8.6 vs 5.6 months; hazard ratio, 0.610). Among patients proceeding to hematopoietic stem cell transplantation after InO treatment (28% of older patients and 58% of younger patients), the incidence of veno‐occlusive disease was greater in older patients (41% vs 17%). The study database was not locked at the time of this analysis.CONCLUSIONSInO was tolerable in older patients with relapsed/refractory ALL. Although OS was longer for younger patients versus older patients, InO demonstrated high response rates with similar DOR in the 2 age groups. Cancer 2018;124:1722‐32. © 2018 American Cancer Society
Racial disparities in the rate of cardiotoxicity of HER2‐targeted therapies among women with early breast cancer
Authors: Litvak Anya , Batukbhai Bhavina , Russell Stuart D. , Tsai Hua‐Ling , Rosner Gary L. , Jeter Stacie C. , Armstrong Deborah , Emens Leisha A. , Fetting John , Wolff Antonio C. , Silhy Raquel , Stearns Vered , Connolly Roisin M. 
Published: January 2018

BACKGROUNDHuman epidermal growth factor receptor 2 (HER2)‐targeted therapies are highly effective at preventing breast cancer recurrence but are associated with cardiotoxicity in some patients, and minimal data are available regarding racial disparities in the incidence of this toxicity. The authors conducted a retrospective study to analyze the association of black or white race with treatment‐induced cardiotoxicity and incomplete therapy among patients with HER2‐positive early breast cancer.METHODSWomen with HER2‐positive, stage I through III breast cancer who initiated (neo)adjuvant HER2‐targeted therapy (trastuzumab with or without pertuzumab) from January 2005 to March 2015 at the authors' institution were eligible. We analyzed differences in the incidence of cardiotoxicity (a decline in the left ventricular ejection fraction to <50% AND an absolute drop in the left ventricular ejection fraction of ≥10% from baseline) and incomplete therapy (<52 weeks of HER2‐targeted therapy) between black and white women in univariate and multivariable analyses.RESULTSThe authors identified 59 black patients and 157 white patients who had a median follow‐up 5.2 years. The median patient age was 53 years and was similar for black and white patients. The 1‐year cardiotoxicity incidence was 12% overall (95% confidence interval [CI], 7%‐16%), 24% in black women (95% CI, 12%‐34%), and 7% in white women (95% CI, 3%‐11%). Black patients had a significantly greater probability of incomplete therapy compared with white patients (odds ratio, 4.61; 95% CI, 1.70‐13.07; P = .002). High correlation was observed between a cardiotoxicity event and incomplete therapy (96% concordance).CONCLUSIONSBlack patients have a higher rate of cardiotoxicity and resultant incomplete adjuvant HER2‐targeted therapy than white patients. This patient population may benefit from enhanced cardiac surveillance, cardioprotective strategies, and early referral to cardiology when appropriate. Cancer 2018;124:1904‐11. © 2018 American Cancer Society.
Auditory DUM neurons in a bush‐cricket: A filter bank for carrier frequency
Authors: Lefebvre Paule Chloé , Seifert Marvin , Stumpner Andreas 
Published: January 2018

AbstractIn bush‐crickets the first stage of central auditory processing occurs in the prothoracic ganglion. About 15 to 50 different auditory dorsal unpaired median neurons (DUM neurons) exist but they have not been studied in any detail. These DUM neurons may be classified into seven different morphological types, although, there is only limited correlation between morphology and physiological responses. Ninety seven percent of the stained neurons were local, 3% were intersegmental. About 90% project nearly exclusively into the auditory neuropile, and 45% into restricted areas therein. Lateral extensions overlap with the axons of primary auditory sensory neurons close to their branching point. DUM neurons are typically tuned to frequencies covering the range between 2 and 50 kHz and thereby may establish a filter bank for carrier frequency. Less than 10% of DUM neurons have their branches in adjacent and more posterior regions of the auditory neuropile and are mostly tuned to low frequencies, less sensitive than the other types and respond to vibration. Thirty five percent of DUM show indications of inhibition, either through reduced responses at higher intensities, or by hyperpolarizing responses to sound. Most DUM neurons produce phasic spike responses preferably at higher intensities. Spikes may be elicited by intracellular current injection. Preliminary data suggest that auditory DUM neurons have GABA as transmitter and therefore may inhibit other auditory interneurons. From all known local auditory neurons, only DUM neurons have frequency specific responses which appear suited for local processing relevant for acoustic communication in bush crickets.
Context‐aware search optimization framework on the internet of things
Authors: Bharti Monika , Kumar Rajesh , Saxena Sharad 
Published: January 2018

AbstractThe resource discovery on IoT paradigm requires to be efficient with respect to modeling, storage, processing, and validation of the gathered data. These requirements face challenges like interoperability, heterogeneity, etc, with respect to exponentially growing interconnected resources across distinct application domains and drastically changing search metrics. It leads resource discovery to emerge as a non‐linear constrained‐specific problem that need to be linearized for its optimization with reduced complexity. Keeping the perspective, a context‐aware search optimization framework on the internet of things is introduced, which targets knowledge presentation through schema, discovery via a multi‐modal search algorithm, and its optimization through an Iterative Gradient Descent algorithm. The multi‐modal search algorithm through keywords, value or spatial‐temporal indices performs resource discovery by finding the suited matches as a search set from a search‐space. The search set is further evaluated via the iterative gradient descent algorithm for optimization through the usage of iterative and convergence properties of the gradient descent. The search efficiency is tested using various objective functions and resources on MATLAB and is compared with Newton and Quasi‐Newton methods. The obtained results depict the efficiency of the algorithm graphically with reference to the searching time, such as validate the system performance.
Cluster‐based data dissemination, cluster head formation under sparse, and dense traffic conditions for vehicular ad hoc networks
Authors: Qureshi Kashif Naseer , Abdullah Abdul Hanan , Bashir Faisal , Iqbal Saleem , Awan Khalid Mahmood 
Published: January 2018

SummaryInformation and communication technologies have changed the way of operations in all fields. These technologies also have adopted for wireless communication and provide low cost and convenient solutions. Vehicular ad hoc networks are envisioned with their special and unique intercommunication systems to provide safety in intelligent transportation systems and support large‐size networks. Due to dense and sparse traffic conditions, routing is always a challenging task to establish reliable and effective communication among vehicle nodes in the highly transportable environment. Several types of routing protocols have been proposed to handle high mobility and dynamic topologies including topology‐based routing, position and geocast routing, and cluster‐based routing protocols. Cluster‐based routing is one of the feasible solutions for vehicular networks due to its manageable and more viable nature. In cluster‐based protocols, the network is divided into many clusters and each cluster selects a cluster head for data dissemination. In this study, we investigate the current routing challenges and trend of cluster‐based routing protocols. In addition, we also proposed a Cluster‐based Routing for Sparse and Dense Networks to handle dynamic topologies, the high‐mobility of vehicle nodes. Simulation results show a significant performance improvement of the proposed protocol.
Photoelectrochemical Performance of BiVO4 Photoanodes Integrated with [NiFe]‐Layered Double Hydroxide Nanocatalysts
Authors: Sinclair Timothy S. , Gray Harry B. , Müller Astrid M. 
Published: January 2018

AbstractInvited for the cover of this issue are AstridàM. Müller and co‐workers from California Institute of Technology, Pasadena, California, USA. The cover image shows a drawing of an integrated photoanode whose active materials are laser‐synthesized highly efficient [NiFe]‐layered double hydroxide or Co3O4 water oxidation nanocatalysts and sunlight‐absorbing BiVO4.
Distributed heuristic adaptive power control algorithms in femto cellular networks for improved performance
Authors: Kundu Anindita , Majumder Subhashis , Misra Iti Saha , Sanyal Salil K. 
Published: January 2018

AbstractAdaptiveness of femto base station's (FBS's) transmission power (TP) is crucial in determining Quality of Service and ecofriendliness of a network. Joint power optimization and admission control problems have been reformulated to identify the TP of v already deployed FBSs, and the problem is shown to be computationally hard. Accordingly, an adaptive distributed heuristic called power search algorithm (PSA) is proposed. A learning algorithm analytically identifies the received signal strength‐based coverage of each FBS in all directions during planning. A 3‐dimensional reference matrix, ie, REF, for each FBS, is thereby formulated and stored in the corresponding FBSs. Power search algorithm handles call admission/termination at run time. For call admission, PSA identifies the serving FBS and the required minimum TP. A suitable data structure is also maintained by PSA for efficient call handling. A new call is dropped if its admission degrades the Quality of Service of existing end‐users. For call termination, change in TP is triggered if the highest power level of the FBS was being exercised to serve this particular user. The worst‐case run‐time complexity of PSA turns out to be O(log2N), where N is the number of TP levels of a particular FBS. Comparing with existing heuristics, improved performance of PSA includes highest throughput and signal‐to‐interference‐plus‐noise ratio while minimizing starvation and cumulative TP with lower complexity even for high end‐user density. Exhaustive simulation reveals that the probability of an end‐user having signal‐to‐interference‐plus‐noise ratio above 0 dB is 0.83 even in the worst case scenario. Accordingly, the proposed PSA is claimed to be superior.
Neuromodulation with single‐element transcranial focused ultrasound in human thalamus
Authors: Legon Wynn , Ai Leo , Bansal Priya , Mueller Jerel K. 
Published: January 2018

AbstractTranscranial focused ultrasound (tFUS) has proven capable of stimulating cortical tissue in humans. tFUS confers high spatial resolutions with deep focal lengths and as such, has the potential to noninvasively modulate neural targets deep to the cortex in humans. We test the ability of single‐element tFUS to noninvasively modulate unilateral thalamus in humans. Participants (N = 40) underwent either tFUS or sham neuromodulation targeted at the unilateral sensory thalamus that contains the ventro‐posterior lateral (VPL) nucleus of thalamus. Somatosensory evoked potentials (SEPs) were recorded from scalp electrodes contralateral to median nerve stimulation. Activity of the unilateral sensory thalamus was indexed by the P14 SEP generated in the VPL nucleus and cortical somatosensory activity by subsequent inflexions of the SEP and through time/frequency analysis. Participants also under went tactile behavioral assessment during either the tFUS or sham condition in a separate experiment. A detailed acoustic model using computed tomography (CT) and magnetic resonance imaging (MRI) is also presented to assess the effect of individual skull morphology for single‐element deep brain neuromodulation in humans. tFUS targeted at unilateral sensory thalamus inhibited the amplitude of the P14 SEP as compared to sham. There is evidence of translation of this effect to time windows of the EEG commensurate with SI and SII activities. These results were accompanied by alpha and beta power attenuation as well as time‐locked gamma power inhibition. Furthermore, participants performed significantly worse than chance on a discrimination task during tFUS stimulation.
Emergence of the neural network underlying phonological processing from the prereading to the emergent reading stage: A longitudinal study
Authors: Yu Xi , Raney Talia , Perdue Meaghan V. , Zuk Jennifer , Ozernov‐Palchik Ola , Becker Bryce L. C. , Raschle Nora M. , Gaab Nadine 
Published: January 2018

AbstractNumerous studies have shown that phonological skills are critical for successful reading acquisition. However, how the brain network supporting phonological processing evolves and how it supports the initial course of learning to read is largely unknown. Here, for the first time, we characterized the emergence of the phonological network in 28 children over three stages (prereading, beginning reading, and emergent reading) longitudinally. Across these three time points, decreases in neural activation in the left inferior parietal cortex (LIPC) were observed during an audiovisual phonological processing task, suggesting a specialization process in response to reading instruction/experience. Furthermore, using the LIPC as the seed, a functional network consisting of the left inferior frontal, left posterior occipitotemporal, and right angular gyri was identified. The connection strength in this network co‐developed with the growth of phonological skills. Moreover, children with above‐average gains in phonological processing showed a significant developmental increase in connection strength in this network longitudinally, while children with below‐average gains in phonological processing exhibited the opposite trajectory. Finally, the connection strength between the LIPC and the left posterior occipitotemporal cortex at the prereading level significantly predicted reading performance at the emergent reading stage. Our findings highlight the importance of the early emerging phonological network for reading development, providing direct evidence for the Interactive Specialization Theory and neurodevelopmental models of reading.
Linking late cognitive outcome with glioma surgery location using resection cavity maps
Authors: Hendriks Eef J. , Habets Esther J. J. , Taphoorn Martin J. B. , Douw Linda , Zwinderman Aeilko H. , Vandertop W. Peter , Barkhof Frederik , Klein Martin , De Witt Hamer Philip C. 
Published: January 2018

AbstractPatients with a diffuse glioma may experience cognitive decline or improvement upon resective surgery. To examine the impact of glioma location, cognitive alteration after glioma surgery was quantified and related to voxel‐based resection probability maps. A total of 59 consecutive patients (range 18–67 years of age) who had resective surgery between 2006 and 2011 for a supratentorial nonenhancing diffuse glioma (grade I–III, WHO 2007) were included in this observational cohort study. Standardized neuropsychological examination and MRI were obtained before and after surgery. Intraoperative stimulation mapping guided resections towards neurological functions (language, sensorimotor function, and visual fields). Maps of resected regions were constructed in standard space. These resection cavity maps were compared between patients with and without new cognitive deficits (z‐score difference >1.5 SD between baseline and one year after resection), using a voxel‐wise randomization test and calculation of false discovery rates. Brain regions significantly associated with cognitive decline were classified in standard cortical and subcortical anatomy. Cognitive improvement in any domain occurred in 10 (17%) patients, cognitive decline in any domain in 25 (42%), and decline in more than one domain in 10 (17%). The most frequently affected subdomains were attention in 10 (17%) patients and information processing speed in 9 (15%). Resection regions associated with decline in more than one domain were predominantly located in the right hemisphere. For attention decline, no specific region could be identified. For decline in information speed, several regions were found, including the frontal pole and the corpus callosum. Cognitive decline after resective surgery of diffuse glioma is prevalent, in particular, in patients with a tumor located in the right hemisphere without cognitive function mapping.