bluuebunny/crossref_metadata_2025_split huggingface dataset:
How can SHAP values help to shape metabolic stability of chemical compounds?
Authors: Wojtuch Agnieszka , Jankowski Rafał , Podlewska Sabina 
Published: September 2021

Abstract
Background
Computational methods support nowadays each stage of drug design campaigns. They assist not only in the process of identification of new active compounds towards particular biological target, but also help in the evaluation and optimization of their physicochemical and pharmacokinetic properties. Such features are not less important in terms of the possible turn of a compound into a future drug than its desired affinity profile towards considered proteins. In the study, we focus on metabolic stability, which determines the time that the compound can act in the organism and play its role as a drug. Due to great complexity of xenobiotic transformation pathways in the living organisms, evaluation and optimization of metabolic stability remains a big challenge.

Results
Here, we present a novel methodology for the evaluation and analysis of structural features influencing metabolic stability. To this end, we use a well-established explainability method called SHAP. We built several predictive models and analyse their predictions with the SHAP values to reveal how particular compound substructures influence the model’s prediction. The method can be widely applied by users thanks to the web service, which accompanies the article. It allows a detailed analysis of SHAP values obtained for compounds from the ChEMBL database, as well as their determination and analysis for any compound submitted by a user. Moreover, the service enables manual analysis of the possible structural modifications via the provision of analogous analysis for the most similar compound from the ChEMBL dataset.

Conclusions
To our knowledge, this is the first attempt to employ SHAP to reveal which substructural features are utilized by machine learning models when evaluating compound metabolic stability. The accompanying web service for metabolic stability evaluation can be of great help for medicinal chemists. Its significant usefulness is related not only to the possibility of assessing compound stability, but also to the provision of information about substructures influencing this parameter. It can assist in the design of new ligands with improved metabolic stability, helping in the detection of privileged and unfavourable chemical moieties during stability optimization. The tool is available at https://metstab-shap.matinf.uj.edu.pl/.
Growth and fixed points of solutions and their arbitrary-order derivatives of higher-order linear differential equations in the unit disc
Authors: Chen Yu , Deng Guan-Tie , Chen Zhan-Mei , Wang Wei-Wei 
Published: September 2021

AbstractIn this paper, we investigate the growth and fixed points of solutions of higher-order linear differential equations in the unit disc. We extend the coefficient conditions to a type of one-constant-control coefficient comparison and obtain the same estimates of iterated order of solutions. We also obtain better estimates by providing a precise value of iterated order of solution instead of a range of that in the case of coefficient characteristic function comparison. Moreover, we utilize iteration to investigate and estimate the fixed points of solutions’ arbitrary-order derivatives with higher-order equations $f^{(k)}+A_{k-1}(z)f^{(k-1)}+{\cdots }+A_{1}(z)f'+A_{0}(z)f=0$

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and provide a concise method to judge if the items generated by the iteration do not vanish identically and ensure the iteration proceeds. Our results are an improvement over those by B. Belaïdi, T. B. Cao, G. W. Zhang and A. Chen.
Estimating the supply of oilseed acreage for sustainable aviation fuel production: taking account of farmers’ willingness to adopt
Authors: McCollum Conner J. , Ramsey Steven M. , Bergtold Jason S. , Andrango Graciela 
Published: September 2021

AbstractBackgroundContinued progress towards reducing greenhouse gas emissions will require efforts across many industries. Though aviation is estimated to account for modest portions of global greenhouse gas emissions, these shares may grow as the industry expands. The use of biomass- and crop-based sustainable aviation fuels can help reduce emissions in the industry. However, limited feedstock supplies are a barrier to increased use of these fuels. This study examines the potential supply of feedstock from oilseeds and farmer willingness to produce oilseed crops under contract for sustainable aviation fuel production with a focus on canola and similar oilseed feedstocks (e.g., rapeseed). Stated-choice survey data is used to examine the contract and crop features that drive contract acceptance in six states located in the U.S. Great Plains and Pacific Northwest and then acreage supply curves are estimated for canola using secondary data.Main findingsThe estimated number of acres supplied under contract varies considerably across states and scenarios. Relatedly, estimated supply curves exhibit high degrees of price responsiveness. Of the states analyzed, oilseed acreages supplied under contract are generally found to be greatest in Kansas and North Dakota.ConclusionsResults suggest that in the absence of favorable contract and crop scenarios canola and other oilseed prices will need to considerably increase from typical levels to induce higher levels of supplied acres. The presence of crop insurance, shorter contract lengths that provide cost sharing and the availability of particular crop attributes are shown to diminish the need for higher canola and other oilseed prices.
The impact of strict measures as a result of the COVID-19 pandemic on the spatial pattern of the demand for police: case study Antwerp (Belgium)
Authors: Dewinter Maite , Vandeviver Christophe , Dau Philipp M. , Vander Beken Tom , Witlox Frank 
Published: September 2021

AbstractCOVID-19 impacts the daily lives of millions of people. This radical change in our daily activities affected many aspects of life, but acted as well as a natural experiment for research into the spatial distribution of 911 calls. We analyse the impact of the COVID-19 measures on the spatial pattern of police interventions. Crime is not uniformly distributed across street segments, but how does COVID-19 affect these spatial patterns? To this end, Gini coefficients are calculated and a proportion differences spatial point pattern test is applied to compare the similarity of the patterns of incidents before, during, and after the first lockdown in Antwerp, Belgium. With only essential mobility being allowed, the emergency call pattern has not significantly changed before, during or after this lockdown, however, a qualitative shift in police officer’s daily work may have had an effect on the daily operation of the Antwerp police force.
A study of fungicidal and anti-phenol oxidase activity of some α-amino phosphonate derivatives
Authors: Abbod Mohsen , Safaie Naser , Gholivand Khodayar , Mehrabadi Mohammad , Bonsaii Mahyar , Valmoozi Ali Asghar Ebrahimi 
Published: September 2021

Abstract
Background
Developing new pesticides with multi-function may be a suitable strategy to save time and cost and reduce the emergence of resistant strains of pests and pathogens. The organophosphorus derivatives have not been widely used in agriculture as fungicides. In this work, a series of six α-amino phosphonate derivatives were prepared and tested for their fungicidal and anti-phenol oxidase activities.

Results
The prepared compounds revealed a promising anti-fungal activity against Macrophomina phaseolina and Pythium aphanidermatum, especially M4, with MIC of 62 mg/L for M. phaseolina. M4 did not affect the fungus permeability rate of the cell membrane; however, it displayed a significant efficiency on mycelial soluble protein content. M4 and M3 with a hydroxyl group on the aniline moiety exhibited an observed anti-phenol oxidase activity. M4 inhibited the enzyme at 1 mg/mL. The DFT theoretical study revealed a significant correlation between the substituents of aniline moiety and the bioactivity of the studied compounds. The negative charge conspicuously influenced the anti-phenol oxidase activity.

Conclusions
Our findings suggest the studied compounds as bases to design more effective α-amino phosphonate fungicides with additional anti-phenol oxidase activity.

Graphic abstract
Biological pretreatment of corn stover for enhancing enzymatic hydrolysis using Bacillus sp. P3
Authors: Wu Yanwen , Guo Haipeng , Rahman Md. Shafiqur , Chen Xuantong , Zhang Jinchi , Liu Yun , Qin Wensheng 
Published: September 2021

AbstractThe biological pretreatment for the enzymatic hydrolysis of lignocellulosic biomasses depends exclusively on the effective pretreatment process. Herein, we report a significant enhancement of enzymatic saccharification obtained with corn stover using a bacterial strain Bacillus sp. P3. The hemicellulose removal from corn stover by the strain Bacillus sp. P3 was evaluated for enhancing subsequent enzymatic hydrolysis. Therefore, our study revealed that an alkaline-resistant xylanase as well as other enzymes produced by Bacillus sp. P3 in fermentation broth led to a substantially enhanced hemicellulose removal rate from corn stover within pH 9.36–9.68. However, after a 20-day pretreatment of corn stover by the strain P3, the glucan content was increased by 51% and the xylan content was decreased by 35%. After 72 h of saccharification using 20 U/g of commercial cellulase, the yield of reducing sugar released from 20-day pretreated corn stover was increased by 56% in comparison to the untreated corn stover. Therefore, the use of the strain P3 could be a promising approach to pretreat corn stover for enhancing the enzymatic hydrolysis process of industrial bioenergy productions.
Randomized trial of the feasibility of ED-initiated school-based asthma medication supervision (ED-SAMS)
Authors: Gerald Lynn B. , Gerald Joe K. , VanBuren John M. , Lowe Ashley , Guthrie Cecilia C. , Klein Eileen J. , Morrison Andrea , Startup Emily , Denninghoff Kurt 
Published: September 2021

Abstract
Background
While using an inhaled corticosteroid (ICS) in the weeks after an ED visit reduces repeat visits, few children receive a needed prescription. Because a prescription may not be filled or used, dispensing ICS at discharge and supervising its use at school could overcome both barriers until follow-up care is established. To assess the feasibility of such an intervention, we conducted a pilot study among elementary-age school children with persistent asthma who were discharged from the ED following an asthma exacerbation.

Methods
Eligible children were randomly assigned to ED-dispensing of ICS with home supervision or ED-dispensing of ICS with home and school supervision. The primary outcomes were ability to recruit and retain participants, ability to initiate school-supervised medication administration within 5 days of discharge, and participant satisfaction.

Results
Despite identifying 437 potentially eligible children, only 13 (3%) were enrolled with 6 being randomized to the intervention group and 7 to the control group. Eleven (85%) randomized participants completed the 90-day interview (primary outcome) and 8 (62%) completed the 120-day interview (safety endpoint). Four (67%) intervention participants started their school regimen within 5 business days and 2 started within 6 business days.

Conclusion
While our pilot study did not meet its recruitment goal, it did achieve its primary purpose of assessing feasibility before undertaking a larger, more intensive study. Several major recruitment barriers need to be mitigated before EDs can successfully partner with schools to establish supervised ICS treatment.

Trial registration
ClinicalTrials.gov, NCT03952286. Registered 16 May 2019,
Visual and anatomical outcomes associated with treat-and-extend administration of intravitreal aflibercept for neovascular age-related macular degeneration
Authors: Soliman Mohamed Kamel , Tuli Nicolas , Lee Thomas K. , Britton William A. , Tuli Raman 
Published: September 2021

Abstract
Purpose
To investigate the visual and anatomical outcomes associated with treat-and-extend (TAE) regimen of intravitreal (IVT) aflibercept in eyes with treatment naïve neovascular age-related macular degeneration (nvAMD).

Methods
A retrospective chart review of eyes that underwent IVT aflibercept injections for nvAMD between May 2014 and March 2018 was performed. The primary outcome was the change in best corrected visual acuity (BCVA) at 12 months. Secondary outcomes included the change in central retinal thickness (CRT), subretinal fluid (SRF) and intraretinal fluid (IRF).

Results
Data from 213 eyes of 213 patients (138 female, 65%) met the inclusion criteria. The mean (SD) age of the patients was 80.4 (±  9.2) years. The mean baseline BCVA (0.92  ±  0.50 logMAR, improved by 0.20 (±  0.40) logMAR units at 12 months (p  <  0.001). Seventy-two (34%) eyes gained  ≥  0.3 logMAR and 47 (22%) eyes achieved BCVA  ≤  0.3 logMAR at 12 months. Baseline BCVA, patient age, and the number of aflibercept injections received were predictors of the change in BCVA at 12 months. Mean CRT improved from 347 (±  117) µm at baseline to 246 (±  55) µm at 12 months (p  <  0.001). The percentage of eyes with SRF and IRF on SD-OCT declined from 63 to 21% and from 60 to 26% at 12 months, respectively.

Conclusion
A TAE regimen of IVT aflibercept in treatment naïve nvAMD is associated with good visual and anatomical outcomes in routine clinical practice. Resolution of exudation occurred in about half of nvAMD cases at 12 months. Individualized administration of IVT aflibercept may reduce injection burden.
Bio-fertilizers’ protocol for controlling root knot nematode Meloidogyne javanica infecting peanut fields
Authors: Osman Hamida Ahmed , Ameen Hoda Hussein , Mohamed Moawad , El-Sayed Ghada M. , Dawood Mona Gergis , Elkelany Usama Samy 
Published: September 2021

Abstract
Background
Plant parasitic nematodes create serious threat to crop production. In Egypt root knot nematode, Meloidogyne spp. has been considered to be a limiting factor in the production of most crops of which the Peanut (Arachis hypogaea L.) is an important legume and oil crop. Therefore, management of root knot nematodes Meloidogyne spp. is an obligatory challenge. Microbial organisms are extensively used as eco-friendly tools for controlling plant parasitic nematodes as alternative to chemical nematicides. The effectiveness of the commercial bacterial bio-fertilizers NPK containing Bacillus polymyxa, B. circulance, B. megaterium, Pseudomans spp.; the nitrogen fixative bacteria Azotobacter chroocoocum and the bacterial isolate NRC211 were evaluated against the root knot nematode, Meloidogyne javanica infecting peanut plants under field conditions. Identification of the bacterial isolate was made through PCR amplification and sequencing of 16S rDNA gene.

Results
Sequencing of 16S rDNA gene revealed that the bacterial isolate NRC211 had 100% similarity with Bacillus wiedmannii strain FSL W8-0169 16S ribosomal RNA. This Bacillus was recorded for the first time under accession number LC626774 on GenBank data base as B. wiedmannii NRC211. Recorded data revealed that all the tested treatments whether single or combined in soil naturally infested with M. javanica, resulted in variable significant reduction in the nematode reproductive parameters with a considerable increase in crop production and oil content of peanut plant. These results were improved by increasing the frequency of application of the bio-agents. In this respect the repeated combined treatment of A. chroococcum and B. wiedmannii NRC211 treatment overwhelmed all other treatments in decreasing nematode reproductive parameters with percentage reductions of 94.8, 79.0 and 80.1% in M. javanica juveniles in soil, galls and egg masses, respectively. This was associated with slight increase in peanut oil content than the untreated control. The repeated combined treatment of NPK plus A. chroococcum produced the highest increase 608.7%, and 72.7% in crop production and plant growth parameters, respectively than the control. While, the oil content in this treatment was increased up to 47.4 g/kg.

Conclusion
It was concluded that B. wiedmanni NRC211 is an eco-friendly bio agent that can be applied with other commercial microbial bio-fertilizers in bio-integrating programs for controlling M. javanica infecting peanut plants.
Synergistic effect of P and K interaction on yield and yield components of mungbean (Vigna radiata (L.) Wilczek) varieties
Authors: Abd El Lateef E. M. , Wali Asal M. , Abd El-Salam M. S. 
Published: September 2021

Abstract
Background
The relation between the macronutrients P and K seems to be synergistic due to the beneficial effects of the interaction between (P × K) and varies according to the variety used. Therefore, two field experiments were conducted during 2018 and 2019 summer seasons to study the effect of interaction of phosphatic fertilization at 0, 37.5 and 75 kg P2O5 ha−1 and potassic fertilization at 0 and 57.6 kg K2O ha−1 on the yield and yield components of two mungbean varieties, viz. Kawmy-l and V2010, as well as determining the relationship between the two nutrients interaction.

Results
The results showed that there were varietal differences in yield and yield components regardless fertilizer application. Either phosphatic or potassic fertilization significantly increased mungbean yield and yield components traits. Significant effects due to the interaction (V × P) were reported on yield component traits in both seasons. Furthermore, the triple interaction (V × P × K) indicates that synergistic effect was reported for the two varieties and was more clearer for V2010 where it needed both of P and K nutrients to out yield the greatest seed yield ha−1, while Kawmy-1 gave the greatest seed yield ha−1 without K application.

Conclusion
It could be concluded from this study that mungbean varieties differ in their response to the synergistic interaction effect of P and K and the combination of 75 kg P2O5 + 57.6 kg K2O is preferable for V2010 and 75 kg P2O5 alone for Kawmy-1 to produce the greatest yield.
Index event of cerebral amyloid angiopathy (CAA) determines long-term prognosis and recurrent events (retrospective analysis and clinical follow-up)
Authors: Wagner Andrea , Groetsch Christiane , Wilfling Sibylle , Schebesch Karl-Michael , Kilic Mustafa , Nenkov Marjan , Wendl Christina , Linker Ralf A. , Schlachetzki Felix 
Published: September 2021

Abstract
Background
The modified Boston criteria (mBC) define the probability for the diagnosis of cerebral amyloid angiopathy (CAA). Its initial clinical presentation differs from asymptomatic cerebral microbleedings (cMBs), acute ischemic stroke (AIS), cortical hemosiderosis (cSS), to lobar ICH (lICH).

Methods
Retrospective analyses and clinical follow-ups of individuals with at least mBC “possible” CAA from 2005 to 2018.

Results
149 patients were classified in subgroups due to the index event: lICH (n = 91), AIS (n = 32), > 3 cMBs only (n = 16) and cSS (n = 10). Patients in the lICH subgroup had a significantly higher percentage of single new lICHs compared to other groups, whereas patients in the AIS-group had a significantly higher percentage of multiple new AIS. cMBs as index event predisposed for AIS during follow up (p < 0.0016). Patients of the cMBs- or cSS-group showed significantly more TFNEs (transient focal-neurological episodes) and lower numbers of asymptomatic patients (for epilepsy and TFNEs) at the index event than patients with lICH or AIS (p < 0.0013). At long-term follow-up, the cMBs- and cSS-group were characterized by more TFNEs and fewer asymptomatic patients.

Conclusions
A new classification system of CAA should add subgroups according to the initial clinical presentation to the mBCs allowing individual prognosis, acute treatment and secondary prophylaxis.
Concurrent coronary artery and subclavian arterial aneurysms in Takayasu arteritis
Authors: Ayyappan Anoop , Gopalakrishnan Arun , Pitchai Shivanesan 
Published: September 2021

Abstract
Background
Aneurysmal coronary artery involvement and subclavian artery aneurysm are extremely uncommon in Takayasu arteritis.

Case presentation
We present a case with concurrent coronary artery and subclavian artery aneurysms.

Conclusions
This case report stresses multimodality and multisystem imaging in Takayasu arteritis to know the disease load in the patient and to know the possibility of a rare type of involvement (medium and large vessel) in Takayasu arteritis patient.
TP53 loss initiates chromosomal instability in fallopian tube epithelial cells
Authors: Bronder Daniel , Tighe Anthony , Wangsa Darawalee , Zong Dali , Meyer Thomas J. , Wardenaar René , Minshall Paul , Hirsch Daniela , Heselmeyer-Haddad Kerstin , Nelson Louisa , Spierings Diana , McGrail Joanne C. , Cam Maggie , Nussenzweig André , Foijer Floris , Ried Thomas , Taylor Stephen S. 
Published: September 2021

ABSTRACT
High-grade serous ovarian cancer (HGSOC) originates in the fallopian tube epithelium and is characterized by ubiquitous TP53 mutation and extensive chromosomal instability (CIN). However, direct causes of CIN, such as mutations in DNA replication and mitosis genes, are rare in HGSOC. We therefore asked whether oncogenic mutations that are common in HGSOC can indirectly drive CIN in non-transformed human fallopian tube epithelial cells. To model homologous recombination deficient HGSOC, we sequentially mutated TP53 and BRCA1 then overexpressed MYC. Loss of p53 function alone was sufficient to drive the emergence of subclonal karyotype alterations. TP53 mutation also led to global gene expression changes, influencing modules involved in cell cycle commitment, DNA replication, G2/M checkpoint control and mitotic spindle function. Both transcriptional deregulation and karyotype diversity were exacerbated by loss of BRCA1 function, with whole-genome doubling events observed in independent p53/BRCA1-deficient lineages. Thus, our observations indicate that loss of the key tumour suppressor TP53 is sufficient to deregulate multiple cell cycle control networks and thereby initiate CIN in pre-malignant fallopian tube epithelial cells.
This article has an associated First Person interview with the first author of the paper.
Self-Assembled Fabrication of Water-Soluble Porphyrin Mediated Supramolecule-Gold Nanoparticle Networks and Their Application in Selective Sensing
Authors: Hu Xiaojun , Hu Ruhui , Wu Xueqin , Songsun Fengda , Zhu Han , Chen Jie , Chen Hongxia 
Published: September 2021

Abstract
Herein, we report a self-assembled fabrication of a network nanozyme (TMPyP-pSC4@GNPs) and a glucose-recognition molecule (APBA) for highly stable and selective glucose sensing. By involving the derivative of water-soluble porphyrin in TMPyP-pSC4@GNPs, the peroxidase-like catalytic performance of the nanozyme was improved benefiting from the topological structure via high electronic transfer and large surface area. Besides, the hybrid of APBA in TMPyP-pSC4@GNPs can increase the selectivity due to its specific binding affinity with glucose, and the detection signal was enhanced by 73.2%. The excellent stability and selectivity meet the need of clinically detecting glucose in urine and blood. Therefore, this mechanistically novel strategy expands the scope of the traditional GNPs-based catalytic strategy of glucose and serves as an alternative and potential glucose detection platform.
Organic Field-Effect Transistors Based on a Lithium Phthalocyanine Stable Radical Compound
Authors: Seguchi Naoe , Tanaka Ryoma , Fujita Yusuke , Matsuda Masaki 
Published: September 2021

Abstract
The stable organic radical compound, lithium phthalocyanine (LiPc), is employed as the active layer in organic field-effect transistors (OFETs). Using crystalline α-LiPc and x-LiPc thin film, OFETs exhibiting n-type semiconducting behavior are achieved. The α-LiPc OFET exposed to air for 7 weeks preserves its n-type semiconducting behavior.