Advancing Open Science

Background/Objectives: Molecular docking and molecular dynamics are accurate but computationally expensive, so the compounds entering them must be chosen well. The present study proposes CADT, a confidence-gated affinity–ADME-T docking-triage cascade that decides which compounds are worth docking. Methods: The gate combines an ensemble estimate of drug–target affinity with its epistemic uncertainty and an applicability-domain check. Predicted absorption, distribution, metabolism, excretion, and toxicity (ADME-T) developability is added as a soft flag. All components were trained on openly licensed Therapeutics Data Commons data. Ranking was assessed on the DAVIS and KIBA kinase panels and on BindingDB $K_d$, under three split protocols over five seeds. The routing decision was then examined against molecular docking, in which 407 compound–target pairs were docked into six withheld kinases. Results: A Morgan-fingerprint gradient-boosting model reached a concordance index of $0.866\pm 0.006$, with $0.813$ for unseen targets and $0.720$ for unseen drugs. Across eight ADME-T endpoints, the area under the ROC curve ranged from $0.65$ to $0.91$. On the cold-target split the cascade reduced the compounds sent to docking by $86\%$ while retaining $61\%$ of the true strong binders. Docking measured that reduction at $85\%$, and at an equal budget, the gate enriched true binders more than the docking score itself. Conclusions: A transparent pre-screen can prioritise compounds ahead of structure-based calculation at a fraction of its cost. However, the uncertainty and applicability-domain terms act as an abstention mechanism rather than an accuracy gain, and that abstention is not free.

Ni-based catalysts supported on kaolin were synthesized via solution combustion synthesis and promoted with Fe and/or La to investigate their catalytic performance in CO₂ methanation. Catalytic tests showed that Fe significantly improved CO₂ conversion from approximately 52% for Ni-catalyst to 83% for Ni2.5Fe_SCS at 300 °C. However, the promotional effect of Fe showed only a weak dependence on its loading, with Ni modification already being achieved at the lowest Fe content. Among all investigated catalysts, the La-promoted sample exhibited the highest CO₂ conversion (85% at 300 °C), owing to the formation of highly dispersed Ni⁰ crystallites, enhanced surface basicity, and strong metal–support interactions. These interactions also effectively suppressed particle sintering during prolonged stability tests. In contrast, simultaneous promotion with Fe and La did not provide additional catalytic enhancement, indicating that the effects of both promoters were not simply additive.

New deep-blue-emitting materials are crucial for Organic Light-Emitting Diode (OLED) technology, as iridium-based blue emitters often suffer from degradation and inadequate colour purity. Indium(III) complexes offer an alternative, since the d¹⁰ configuration of In³⁺ precludes metal-centred transitions, and emission arises from ligand-centred states via the chelation-enhanced fluorescence (CHEF) effect. We previously reported complexes 1 ([In(L^H)(H₂O)Cl₃]) and 2 ([In(L^Me)₂Cl₂][InCl₄]), which exhibited excitation-dependent emission, and the electronic transitions were assigned as ILCT for 1 and mixed ILCT/LL’CT for 2. Herein, we present a new complex, complex 3, i.e., [In(L^Morph)₂Cl₂][InCl₄], where L^Morph contains electron-donating morpholine substituents, in contrast to the acceptor chloride group in L^H and L^Me. Complex 3 was characterised by elemental CHN analysis, infrared spectroscopy (IR), nuclear magnetic resonance spectroscopy (NMR), ultraviolet–visible spectroscopy (UV-Vis), single-crystal X-ray diffraction analysis (SC-XRD), and photoluminescence. The ionic structure of 3 is analogous to 2, with a cis-octahedral [In(L^Morph)₂Cl₂]⁺ cation and tetrahedral [InCl₄]⁻ anion. The UV-Vis spectrum of 3 shows a significant bathochromic shift relative to 1 and 2 which is attributable to the morpholine group. TD-DFT calculations were employed to assign the electronic transitions. The introduction of a morpholino group into the pyridazine ring resulted in significant changes to the solid-state photoluminescence properties of the indium complex: (i) the emission maximum shifted to the red region (CIE 1931 coordinates: 0.1725, 0.2487), (ii) the lifetime increased by an order of magnitude, and (iii) the quantum yield rose to 15%. This work highlights that substituent variation on the pyrazolyl–pyridazine scaffold provides a versatile route to tune the structural and photophysical properties of indium(III) complexes.

Anodal transcranial direct current stimulation (tDCS) over the primary motor cortex (M1) has been proposed as an ergogenic aid. Prior reviews pooled heterogeneous outcomes, and none isolated explosive lower-limb power or separated jump output from force–time kinetics. We asked whether anodal M1 tDCS versus sham improves explosive lower-limb power in healthy active adults, analysing these two outcome categories separately. Following PRISMA 2020 (PROSPERO CRD420261438841), four databases were searched up to 3 July 2026 for randomised and crossover trials. Random-effects meta-analyses (REML with Hartung–Knapp) pooled Hedges’ g by category; risk of bias (RoB 2) and certainty (GRADE) were assessed. Seven trials were included. tDCS did not significantly improve jump output (k = 6; g = 0.44, 95% CI −0.05 to 0.92; p = 0.069; I² = 19%). The kinetics estimate was moderate (k = 3; g = 0.67, 95% CI 0.53 to 0.81; I² = 0%) but did not survive a conservative small-sample correction (95% CI −0.23 to 1.57; p = 0.086). Certainty was very low throughout. Including a further trial whose comparator was a no-intervention control made both estimates significant, indicating a fragile evidence base. Current evidence does not establish an ergogenic benefit; adequately powered, pre-registered trials are needed.

Recent lattice studies have revealed that the color flux tube between static quark–anti-quark pairs exhibits an excess entanglement entropy (flux-tube entanglement entropy, FTE²) that scales linearly with the quark separation L. In this paper, we demonstrate sim-ilar behavior in a string-net model based on SU(2)_k fusion categories, where the nontriv-ial object j = 1/2 (analogous to color charge) cannot exist in isolation due to the fusion rules, naturally exhibiting “confinement”. We compute the entanglement entropy of the flux tube connecting two j = 1/2 objects using the microcanonical (equal-weight) pre-scription S(R) = ln(dim(Hom(R))) and find an entropy density σ_k = ln d_1/2 = ln(2cos\({\frac{\pi}{k+2}}\)). For 𝑘 = 3, the category reduces to the Fibonacci case, yielding an entropy density σ₃ = ln φ ≈ 0.4812 (φ is the golden ratio), which is qualitatively comparable in magnitude to the scale inferred from lattice studies and the entropy surface mechanism. Under a thermalization assumption for the fusion-channel degrees of freedom, minimiz-ing the free energy F = (𝒥 \({-}\) Tσ_k)L yields a confinement–deconfinement transition at (T_c = 𝒥/σ_k), which is first-order-like (tension sign reversal) rather than a continuous crit-ical transition. The parameter k offers a tunable knob, making the SU(2)_k family a com-putable laboratory for entropic confinement. The predicted entropy-density jump can be directly tested in quantum simulator platforms (e.g., Rydberg arrays or superconducting circuits) that realize Fibonacci anyonic models.

Beet necrotic yellow vein virus (BNYVV), the causal agent of rhizomania, is a major threat to sugar beet production worldwide. In Serbia, during a three-year monitoring period (2023–2025) conducted across 31 localities (72 fields) representing the main sugar beet production areas, BNYVV was detected in 26.5% of analyzed samples. Of the 88 ELISA-positive samples, 60 originated from cultivars carrying the Rz1, whereas 28 were obtained from cultivars carrying the combined Rz1+Rz2 resistance genes. This study presents the first analysis of the genetic diversity and population structure of BNYVV in Serbia, based on P25 tetrad variability and RNA5 sequence analysis. Sequence analysis revealed five distinct P25 tetrad variants, with the ALHG tetrad being the most prevalent. Moreover, in one locality in the Bačka region, the VHHG variant, previously associated with Rz1-resistance-breaking isolates, was also detected. Phylogenetic analysis based on p25 sequences grouped all Serbian isolates within the P25-I cluster, corresponding to the A-type virus population, and showed close relationship with European isolates, particularly those from Italy. Importantly, RNA5 was detected in all selected isolates, representing the first report of RNA5 in Serbia. The results of the p26sequence analysis revealed high conservation among Serbian isolates, which clustered within the J-type in phylogenetic analysis. Overall, the results demonstrate that Serbian BNYVV populations are genetically diverse and include variants associated with Rz1-resistance breaking. These findings highlight the need for continuous molecular surveillance to monitor the emergence and spread of virulent strains and to support effective disease management strategies in sugar beet cultivation.

Carbendazim (CBDZ) is widely used for the prevention and control of fungal diseases in agricultural crops. Its extensive and recurrent application may lead to the occurrence of residues in agricultural environments and increase the potential for contamination of aquatic systems. In this study, analytical diafiltration was used to investigate the transport and interfacial association of CBDZ with regenerated cellulose membranes (CELms) rather than to evaluate size-exclusion-based pesticide removal. Continuous diafiltration experiments using the washing mode were performed with an 8.0 ppm CBDZ solution and 10 kDa of CELm at different pH values (3.0–9.0), while permeate flow rate and CBDZ concentration in successive permeate fractions were monitored throughout the process. CBDZ membrane retention (Rm) ranged from (7.4 ± 3.3%) at pH 9.0 to (23.2 ± 2.0%) at pH 3.0, with a maximum membrane-associated amount (\(R_m^{max}\) ) of 478 μg CBDZ per g of CELm. The pH dependence of Rm was accurately described by Rm = 24.9740 + 0.1814 ph − 0.2375 ph² for 3.0 ≤ pH ≤ 9.0 (r² = 0.999). The results are consistent with adsorption-mediated interfacial association, mainly involving physicochemical interactions with hydroxyl- and carboxyl-containing functionalities of CELms, while electrostatic interactions contributed less than 3.0% within the pH range of 6.0–7.0. The diafiltration profiles were successfully described by the ExDM–IDZ model. The parameters governing the shape of the retention profile were Rm, associated with the horizontal asymptote, and (j), which describes the decay rate and was related to the evolution of CBDZ concentration and its apparent residence behavior during diafiltration. Overall, these results demonstrate that analytical diafiltration provides a useful framework for investigating the transport, partitioning, and adsorption-mediated interactions of low-molecular-weight, water-soluble pesticides with membrane materials.

In networked control systems, power line communication technique is used to transfer data over existing energy cables. A soft fault degrades the integrity of the signal without impacting the system behaviour. This work develops a transferometry-based method for detecting, localising, and estimating the severity of two simultaneous soft faults in such cables. A soft fault is modelled as a series impedance, and the transmission coefficient (TC) is computed from the ABCD cascade model of the cable. We prove that, under unmatched terminations, the time-domain TC exhibits a five-pulse signature whose peak positions and amplitudes map directly to the two fault positions and their individual severities. A residual signal constructed from this signature yields closed-form estimators for the fault positions and their combined severities; individual fault severities require a bounded nonlinear least-square fit, valid for approximately symmetric, known terminations. We further show that the method extends to n simultaneous soft faults under a combined soft-fault condition, with the -pulse pattern verified in simulation for . A Monte Carlo study using correct localisation probability as the detection criterion establishes a practical SNR threshold of 25 dB; fault-separation resolvability shows intermittent, sidelobe-driven degradation rather than a single threshold. Simulations on a measured 24 AWG cable, extrapolated beyond its characterised band, confirm reliable two-fault diagnosis under additive noise, with reliable multi-fault performance demonstrated for , presented as a numerical proof of concept on this extrapolated cable model rather than a characterisation confirmed by measurement over the full simulated band.