Accurate pose estimation is a fundamental ability that all mobile robots must posses in order to navigate a given environment. Much like a human, this ability is dependent on the robot's understanding of a given scene. For Autonomous Vehicles (AV's), detailed 3D maps created beforehand are widely used to augment the perceptive abilities and estimate pose based on current sensor measurements. This approach however is less suited for rural communities that are sparsely connected and cover large areas. Topological maps such as OpenStreetMaps have proven to be a useful alternative in these situations. However, vehicle localization using these maps is non-trivial, particularly for the global localization task, where the map spans large areas. To deal with this challenge, we propose road descriptors along with an initialization technique for localization that allows for fast global pose estimation. We test our algorithms on (real world) maps and benchmark them against other map based localization as well as SLAM algorithms. Our results show that the proposed method can narrow down the pose to within 50 centimeters of the ground truth significantly faster than the state of the art methods.

Historically, fortified wines originated in Europe, and they have in common a high alcohol content to increase their shelf-life during long journeys to northern Europe and the American continent. Nowadays, the world’s better-known Marsala, Port, Sherry, and Vermouth due to their high alcoholic content, sweet taste, and intense aromatic profile, are designated as dessert wines and sometimes served as aperitifs. This review gives an overview of the traditional vinification process, including the microbiota and autochthonous yeast, the use of aromatic botanicals, and regulatory aspects of the main Italian, Portuguese, and Spanish fortified wines. The wine-making process is essential to defining the volatile organic compounds (VOCs) that characterize the aroma of each fortified wine, giving them an organoleptic fingerprint and “terroir” characteristics. The various volatile and odorous compounds found in fortified wines during oxidative and thermal aging are discussed in the last part of this review.

The objective of this study was to correlate the binding of drugs on a very popular nanoparticulate polymeric matrix; PLGA nanoparticles with their main constitutional, electronic and physico-chemical descriptors. Gaussian Processes (GPs) was the artificial intelligence machine learning method that was utilized to fulfil this task. The method could successfully model the results where optimum values of the investigated descriptors of the loaded drugs were deduced. A percentage bias of 12.68 % ± 2.1 was obtained in predicting the binding energies of a group of test drugs. As a conclusion, GPs could successfully model the drugs-PLGA interactions associated with a good predicting power. The GPs-predicted binding energies (ΔG) can easily be projected to the drugs loading as was previously proven. Adopting the “Pharmaceutics Informatics” approach can save the pharmaceutical industry and the drug delivery scientists a lot of exerted resources, efforts and time.

Understanding the hydrological behavior of watersheds and their driving factors is crucial for sustainable water resources management. However, at large scales, this task remains challenging due to the spatial heterogeneity in landscapes, topography, land use, geology, and soil properties. In this context, the aim of this study was to identify the key factors that influence the hydrological system of four watersheds: Ankavia (WS1: 55% forest cover), Ankaviabe (WS2: 77% forest cover), Sahafihitry (WS3: 41% forest cover), and Antsahovy (WS4: 48% forest cover), over a 10-month study period. These catchments are located within the SAVA region of northeastern Madagascar and have a humid-tropical climate. We investigated the relationship between selected catchment descriptors (CD) and hydrological signatures (HS) by using a Pearson coefficient-based correlation matrix. More specifically, CD extracted from topography/morphology (T), land use (LU), soil (S), and geological characteristics (G) were correlated with HS, including base flow index (BFI), runoff coefficient (rc), peak flow (Qp), runoff event time scales (ts), high flows (Q5), low flows (Q95), and mean discharge (q_mean). The analysis revealed that land use, soil properties, and geology seem to be the best predictors for BFI and Q95, while soil properties mainly govern rc, Qp, Q5, ts, and q_mean. These findings provide valuable insights into the key drivers of hydrologic behavior that can inform water resource management strategies. In particular, WS2 has better flood buffering capacity but suffers from lower base flows in the dry season potentially due to higher evapotranspiration. Conversely, WS3 and WS4 (and to a lesser extent WS1) have lower flood buffering capacity, but these watersheds experience less pronounced low flows in the dry season due to higher base flow index resulting from lower evapotranspiration. The results emphasize the importance of sustainable land use practices and conservation efforts, which are essential for the sustainable development of the region. By incorporating these practices into water management strategies, we can help ensure a more stable and reliable water supply for communities and ecosystems within the region.

A series of 2-phenylamino-3-acyl-1,4-naphtoquinones were evaluated regarding their in vitro antiproliferative activities using DU-145, MCF-7 and T24 cancer cells. Such activities were discussed in terms of molecular descriptors like half-wave potentials, hydrophobicity and molar refractivity. Compounds 4 and 11 display the highest antiproliferative activity against the three cancer cells, therefore, they were subject to further studies. The in silico prediction of drug likeness, using pkCSM and SwissADME explorer online, shows that compound 11 is a suitable lead molecule to be developed. Furthermore, the expression of some key genes was studied in DU-145 cancer cells. They include genes involved in apoptosis (Bcl-2), tumor metabolism regulation (mTOR), redox homeostasis (GSR), cell cycle regulation (CDC25A), cell cycle progression (TP53), epigenetic (HDAC4), cell-cell communication (CCN2) and inflammatory pathways (TNF). Compound 11 displays an interesting profile because among these genes, mTOR was significantly less expressed as compared to control conditions. Molecular docking show that compound 11 has good affinity with mTOR, unraveling a potential inhibitory effect on this protein. Due to the key role of mTOR on tumor metabolism, we suggest that impaired DU-145 cells proliferation by compound 11 is caused by a reduced mTOR expression (less mTOR protein) and inhibitory activity on mTOR protein.

The aims of this research were to know the physicochemical parameters, texture properties and sensory profile of vegetarian sausages through the flash profile, overall liking and purchase intention. Additionally, protein, fat and carbohydrate contents, pH, water activity, color, instrumental texture and descriptive profile were quantified with the overall liking and purchase intention of four sausages: ovo-vegetarian (SO), classic vegan (SC), fine herb vegan (SH) and vegan quinoa (SQ). Regarding the physicochemical properties, significant differences (p < 0.05) were obtained. Using the flash profile, consumers described SO with attributes of elasticity, tamale smell, strange smell, characteristic flavor, pastiness, softness, pastel color. SC described as soft, pale color, characteristic odor, characteristic flavor, porous and flexible; SH and SQ characterized by the presence of ingredients, stew flavor, spices, pale and soft color. The SO sample presented greater overall liking and purchase intention compared to the other samples, and had a better texture and higher protein content. Through the HMFA analysis, a positive correlation was obtained between the texture and descriptive sensory of the flash profile, and on the other hand, a correlation between the physicochemical characteristics pH, aw, color, overall liking and purchase intention.

Dioscorea remotiflora, a perennial climbing herbaceous plant wild and native to México, bears tubers of important ethnobotanical and nutritional value. However, the information for its production and use is precarious. The objective of this research was to characterize the adaptation habitats of D. remotiflora in order to determine its ecological descriptors and current distribution, as well as to model its potential distribution. A comprehensive database encompassing 481 geo-referenced accessions was assembled. Using the Agroclimatic Information System for México and Central America (SIAMEXCA), 42 environmental variables were formulated. The MaxEnt model within the Kuenm R-package was employed to predict the species distribution. The findings reveal a greater presence of D. remotiflora in harsh environments, characterized by arid to semi-arid conditions, poor soils, and hot climates with long dry periods. The plant's nutritional and medicinal attributes, combined with its ecological adaptability, suggest its viability within evolving regional cropping systems under the influence of climate change. Niche modeling revealed that seven key variables determine the geographical distribution of D. remotiflora: precipitation of the warmest quarter, precipitation of the driest month, minimum temperature of the coldest month, November-April solar radiation, annual mean relative humidity, annual moisture availability index, and May-October mean temperature. Favorable regions for D. remotiflora coincide with its current presence sites, while other suitable areas, such as the Yucatan Peninsula, Northeast region, and Gulf of México, offer potential expansion opportunities for the species distribution. The characterization obtained for D. remotiflora, together with the description of its edaphic and climatic adaptation habitats, will enable an efficient design of strategies for its use and conservation in the near future.

Topological indices are invariant numerical fields of a graph that give facts about the structure of graphs and are found to be very helpful in predicting the physical properties of aluminophosphates. The characteristics of the aluminophosphates are similar to those of zeolites. Two examples of current applications are natural gas dehydration and humidity sensor. New frameworks are being synthesised by researchers in chemistry and materials science. There are many layers and holes in these substances. In this study, Vertex version of distance-based topological indices, the entropy of topological indices and their numerical analysis are explained.

Although nanotechnology is a new and rapidly growing area of science, the impact of nanomaterials on living organisms is unknown in many aspects. In this regard it is extremely important to perform toxicological tests, but complete characterization of all varying preparations is extremely laborious. The computational technique called quantitative structure-activity relationship, or QSAR, allows reducing the cost of time- and resource-consuming nanotoxicity tests. In this review, (Q)SAR cytotoxicity studies of the past decade are systematically considered. We regard here five classes of engineered nanomaterials (ENMs): metal oxides, metal-containing nanoparticles, multi-walled carbon nanotubes, fullerenes, and silica nanoparticles. Some studies reveal that QSAR models are better than classification SAR models, while other reports conclude that SAR is more precise than QSAR. The quasi-QSAR method appears to be the most promising tool, as it allows accurately taking experimental conditions into account. However, experimental artifacts are a major concern in this case

Eight lesions were analyzed using some algorithms of Intelligence Artificial: basal cell carcinoma (BCC), squamous cell carcinoma (SCC), melanoma (MEL), actinic keratosis (AK), benign keratosis (BKL), dermatofibromas (DF), melanocytic nevi (NV), and vascular lesions (VASC). This manuscript presents the possibility of using concatenated signatures (instead of images) obtained from different integral transforms, such as Fourier, Mellin, and Hilbert, to classify skin lesions. Eleven other Artificial Intelligence models were applied so that eight skin lesions could be classified by analyzing the particular signatures of each lesion. The database was randomly divided into 80%–20% for the training and test datasets images, respectively. The metrics that are being reported are accuracy, sensitivity, specificity, and precision. Each case was repeated 30 times to avoid bias, according to the central limit theorem in this work, and the average and ±standard deviation were reported. Although all the results were very satisfactory, the best average mark for the eight lesions analyzed was obtained using the Subspace KNN model, where the metrics for the test were 99.98% accuracy, 99.96% sensitivity, 99.99% specificity, and 99.95% precision.

Pseudomonas aeruginosa is a Gram-negative bacillus included among the six "ESKAPE" microbial species with an outstanding ability to "escape" currently used antibiotics and developing new antibiotics against it is of the highest priority. Whereas minimum inhibitory concentration (MIC) values against Pseudomonas aeruginosa have been used previously for QSAR model development, disk diffusion results (inhibition zones) have not been apparently used for this purpose in the literature, and we decided to explore their use in this sense. We developed multiple QSAR methods using several machine learning algorithms (Support vector classifier, K Nearest Neighbors, Random Forest Classifier, Decision Tree Classifier, AdaBoost Classifier, Logistic Regression, and Naive Bayes Classifier). The main descriptors used in building the models belonged to the families of adjacency matrix, constitutional descriptors, first highest eigenvalue of Burden matrix, centered Moreau-Broto autocorrelation, and averaged and centered Moreau-Broto autocorrelation descriptors. A total of 32 models were built, of which 28 were selected and stacked to create a meta-model. In terms of balanced accuracy, the best performance was provided by KNN, SVM and AdaBoost algorithms, but the ensemble method had slightly superior results in nested cross-validation.

MXenes are two-dimensional nanomaterials isolated from MAX phases by the selective extraction of the A component —a p-block element. The MAX phase exfoliation energy, Eexf, is regarded as a chemical descriptor of the MXene synthesizability. Here we show, by density functional theory estimations of the Eexf values for 486 different MAX phases, that Eexf decreases i) when MAX is a nitride, ii) when going along a d series of the metal M component, iii) when going down a group of the p-block A element, as well as iv) when having thicker MXene phases. Furthermore, Eexf is found to bias, even to govern, the surface chemical activity, as evaluated here on the CO2 adsorption strength, so that more unstable MXenes, displaying larger Eexf values, display a stronger attachment of species upon.

The antioxidant activity of molecules constitutes an important factor for the regulation of redox homeostasis and reduction of oxidative stress. Cells affected by oxidative stress can undergo genetic alteration, causing structural changes and promoting the onset of chronic diseases, such as cancer. The in silico study performed here was developed to evaluate the antioxidant potential of two molecules, ZINC08706191 (Z91) and ZINC08992920 (Z20), with recognized epithelial anticancer potential. Molecular docking, chemical-quantum calculations and Pearson's correlation were performed. The Z91 and Z20 molecules showed lower binding free energy (ΔG) values for the receptor-ligand interaction than the reference molecules (caffeine – CAF and ascorbic acid – AA), and better results for values of molecular descriptors correlated with ΔG, resulting in a decrease of ΔG. Strong correlations were observed between ΔG values for the five receptors evaluated and ΔG values of the potential epithelial anticancer activity available in literature. These results attest to the significant antioxidant potential of the Z91 and Z20 molecules and their strong relation with the potential epithelial anticancer activity and may be indicated for further analysis in relation to the control of oxidative stress and epithelial anticancer activity.

Prototype of a family of at least nine members, c-src tyrosine kinase is a therapeutically interesting target, because its inhibition might be of interest not only in a number of malignancies, but also in a diverse array of conditions, from neurodegenerative pathologies to certain viral infections. Computational methods in drug discovery are considerably cheaper than conventional methods and offer opportunities of screening very large numbers of compounds in conditions that would be simply impossible within the wet lab experimental settings. We have explored the use of global QSAR models and molecular ligand docking in the discovery of new c-src tyrosine kinase inhibitors. Using a data set of 1038 compounds from ChEMBL and 19 blocks of molecular descriptors, we have developed over 200 QSAR classification models, based on six machine learning algorithms and 17 feature selection methods. We have selected 49 with reasonably good performance (positive predictive value and balanced accuracy higher than 70% in nested cross validation) and the models were assembled by stacking with a simple majority vote and used for the virtual screening of over the “named” ZINC data set (over 100,000 compounds). 744 compounds were predicted by at least 50% of the QSAR models as active, 147 compounds were within the applicability domain and predicted by at least 75% of the models to be active. The latter 147 compounds were submitted to molecular ligand docking using Vina and Ledock, and a number of 90 were predicted to be active based on the binding energy. External data from CHEMBL and PUBCHEM confirmed that at least 7.83% (in the case of QSAR) or 6.67% (in the case of integrated QSAR and molecular docking) of the compounds are active on the c-src target.

1) Background: The use of linked data in Semantic Web are promising approaches to add value to nutrition research. An ontology, which defines the logical relationships between well-defined taxonomic terms, enables linking and harmonizing research output. To enable the description of domain-specific output in nutritional epidemiology, we propose the Ontology for Nutritional Epidemiology (ONE) according to authoritative guidance for nutritional epidemiologic research; 2) Methods: First, a scoping review was conducted to identify existing ontology terms for reuse in ONE. Second, existing data standards and manuscript reporting guidelines for nutritional epidemiology were converted into ontology, and the terms used in the standards were summarized and listed separately in a taxonomic hierarchy. Third, the ontologies of the nutritional epidemiologic standards, reporting guidelines and the core concepts were gathered in ONE. Three case studies were illustrated for its potential applications. (i) annotation of existing manuscripts and data, (ii) ontology-based inference, and (iii) estimation of reporting completeness in a sample of nine manuscripts; 3) Results: Ontologies for “food and nutrition” (n=33), “disease and special population” (n=86), “data description” (n=21), “research description” (n=32) and “supplementary (meta) data description” (n=44) were reviewed and listed. ONE consists of 339 classes (79 new classes to describe nutrition data and 24 new classes to describe the content of nutrition manuscripts). The case studies demonstrated the application of ONE. 4) Conclusion: ONE is a resource to automate data integration, searching and browsing, and can be used to assess reporting completeness in nutritional epidemiology.

In the realm of modern drug discovery, the integration of chemoinformatics and quantitative structure-activity relationship (QSAR) modeling has emerged as a formidable alliance, enabling researchers to harness the vast potential of machine learning (ML) techniques for predictive molecular design and analysis. This review delves into the fundamental aspects of chemoinformatics, elucidating the intricate nature of chemical data and the crucial role of molecular descriptors in unveiling the underlying molecular properties. Molecular descriptors, including 2D fingerprints and topological indices, in conjunction with the structural-activity relationships (SARs), play a pivotal role in unlocking the pathway to small-molecule drug discovery. Technical intricacies of developing robust ML-QSAR models, including feature selection, model validation, and performance evaluation, are discussed herewith. Various ML algorithms, such as regression analysis and support vector machines, are showcased in the text for their ability to predict and comprehend the relationships between molecular structures and biological activities. This review serves as a comprehensive guide for researchers, providing an understanding of the synergy between chemoinformatics, QSAR, and ML. By embracing these cutting-edge technologies, predictive molecular analysis holds promise for expediting the discovery of novel therapeutic agents in the pharmaceutical sciences.

A methodology based on the concepts that arise from Density Functional Theory named Conceptual Density Functional Theory (CDFT) was chosen for the calculation of some global and local reactivity descriptors of the Discodermins A-H family of marine peptides through the consideration of the KID (Koopmans in DFT) technique that was successfully used in previous studies of this kind of molecular systems. The determination of active sites of the studied molecules for different kind of reactivities was achieved by resorting to some CDFT-based descriptors like the Fukui functions as well as the Parr functions derived from Molecular Electron Density Theory (MEDT). A few properties identified with their ability to behave as a drug and the bioactivity of the peptides considered in this examination were acquired by depending on a homology model by studying the correlation with the known bioactivity of related molecules in their interaction with various biological receptors. With the further object of analyzing their bioactivity some parameters of usefulness for future QSAR studies, their predicted biological targets and the the ADME (Absorption, Distribution, Metabolism, and Excretion) parameters related to the Discodermins A-H pharmacokinetics are also reported.

How crucial is big data in contemporary molecular design? In this publication we elucidate fundamental concepts and terminology in this field, critically addressing overlooked issues. We thoroughly examine the size, accessibility, quality, and structural aspects of big data alongside the primary methodologies employed for their analysis. Within chemical compounds, properties and descriptors represent two distinct data types, forming the basis for categorizing molecular big data. The primary objective of chemistry is property production, which means we are searching for novel drugs or materials rather than chemical compounds, and big data is the central issue of this philosophy. The increasing availability of data in computer-aided technology propels advancements in artificial intelligence (AI), machine learning (ML), and deep learning (DL). Accordingly, a broad chemical audience must comprehend these methods to understand data-centered chemistry. Thus, we aim to systemize big data issues through a simple illustrative framework with fundamental descriptor categories: coding, computer-generated descriptors, and property correlates. Although we employ computer-generated descriptors as big data for predictions, the measured data are irreplaceable for achieving high-quality and reliable outcomes and controlling molecular effects. The scarcity of property data remains a significant hurdle limiting comprehensive studies on the structure-property relationships within big data. Accordingly, guided by pragmatics not-so-big data is an option for drug design. We presented also a brief review of the recent big data literature.

The quinoline derivative, N-(7-chloro-4-morpholinoquinolin-2-yl)benzamide, was synthesized in a conventional three-step procedure from 4,7-dichloroquinoline using N-oxidation reaction/C2-amidation reaction/C4 SNAr reaction sequence. The structure of the compound was fully characterized by FT-IR, 1H‐, 13C-NMR, DEPT-135°, and ESI-MS techniques. Its physicochemical parameters (Lipinski’s descriptors) were also calculated using the online SwissADME database. Such derivatives are relevant therapeutic agents exhibiting potent anticancer, antibacterial, antifungal, and antiparasitic properties.

Historical maps constitute unique sources of retrospective geographic information. Recently, several map archives containing map series covering large spatial and temporal extents have been systematically scanned and made available to the public. The geographic information contained in such data archives allows extending geospatial analysis retrospectively beyond the era of digital cartography. However, given the large data volumes of such archives and the low graphical quality of older map sheets, the processes to extract geographic information need to be automated to the highest degree possible. In order to understand the salient characteristics, data quality variation, and potential challenges in large-scale information extraction tasks, preparatory analytical steps are required to efficiently assess spatio-temporal coverage, approximate map content, and spatial accuracy of such georeferenced map archives across different cartographic scales. Such preparatory steps are often neglected or ignored in the map processing literature but represent highly critical phases that lay the foundation for any subsequent computational analysis and recognition. In this contribution we demonstrate how such preparatory analyses can be conducted using classical analytical and cartographic techniques as well as visual-analytical data mining tools originating from machine learning and data science, exemplified for the United States Geological Survey topographic map and Sanborn fire insurance map archives.

Recent advances in nanomaterials have been heavily influenced by low-dimensional nanocarbon allotropes. In particular, carbyne has attracted attention for its potential as a true one-dimensional carbon chain with sp1 hybridization. To maximize the capabilities of this material, we employ a focused data-driven inverse design approach based on the carbon nanomaterials genome concept. This involves using deep learning neural network models to identify key descriptors tied to desired properties, enabling property prediction and reverse engineering of nanocarbons. Our iterative approach entails: (i) gathering growth/property data on nanostructures; (ii) identifying informative numerical/categorical predictors; (iii) developing deep learning models mapping descriptors to properties; (iv) refining models with new insights; (v) determining required descriptors/conditions for target properties via inverse mapping; (vi) validating models by synthesizing predicted nanostructures; and (vii) enhancing models with validation data. This allows uncovering hidden growth-property connections, precisely tuning nanocarbons for desired attributes. We introduce new methodologies including exciting synergistic effects, synchronizing atomic vibrations, active screen plasma, energy-driven transformations, surface acoustic micro/nano-manipulation, doping and directed self-assembly to expose relationships and integrate insights into the inverse design flow. This research promises to accelerate discovery of next-generation low-dimensional nanocarbons with exceptional properties and applications.

The swift progress in low-dimensional nanocarbons, specifically in the realm of the authentic one-dimensional carbon chain featuring sp¹ hybridization, has unveiled exciting prospects for integrating them into cutting-edge technologies across diverse industries. To fully harness their potential, precise control over the growth process is necessary to obtain desired nanostructure and functionality. However, optimizing properties through traditional approaches has been challenging due to complex interactions. To address this, we implement a focused data-driven strategy for nanocarbon inverse design by leveraging a state-of-the-art data-driven nanocarbon genome approach (NCGA). By uncovering relationships between growth parameters and resultant traits, this serves as an expedient catalyst in engineering nanostructures with tailored attributes. We introduce an extensive array of technological approaches aimed at precisely controlling the growth process. These methods encompass stimulating and precisely adjusting synergistic effects, coordinating atomic vibrations at a collective level through the implementation of multilayer nano-interfaces, harnessing the potential of active screen plasma surface engineering, utilizing nano-patterning and allotropic phase transformations, incorporating heteroatom doping, and effectively directing self-assembly. These aim to unlock nanomaterials' latent potential and reveal novel neural pathways within the data-driven NCGA, enhancing its predictive capabilities. Specifically, triggering self-organization during growth can potentially unlock previously unexplored neural pathways. The data-driven NCGA offers a paradigm shift, accelerating discovery and design of nanocarbons with optimized, application-specific properties.