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Article ; Online: Will we ever be able to accurately predict solubility?

Llompart, P / Minoletti, C / Baybekov, S / Horvath, D / Marcou, G / Varnek, A

2024 Volume 11, Issue 1, Page(s) 303

Abstract: Accurate prediction of thermodynamic solubility by machine learning remains a challenge. Recent models often display good performances, but their reliability may be deceiving when used prospectively. This study investigates the origins of these ... ...

Abstract	Accurate prediction of thermodynamic solubility by machine learning remains a challenge. Recent models often display good performances, but their reliability may be deceiving when used prospectively. This study investigates the origins of these discrepancies, following three directions: a historical perspective, an analysis of the aqueous solubility dataverse and data quality. We investigated over 20 years of published solubility datasets and models, highlighting overlooked datasets and the overlaps between popular sets. We benchmarked recently published models on a novel curated solubility dataset and report poor performances. We also propose a workflow to cure aqueous solubility data aiming at producing useful models for bench chemist. Our results demonstrate that some state-of-the-art models are not ready for public usage because they lack a well-defined applicability domain and overlook historical data sources. We report the impact of factors influencing the utility of the models: interlaboratory standard deviation, ionic state of the solute and data sources. The herein obtained models, and quality-assessed datasets are publicly available.
Language	English
Publishing date	2024-03-18
Publishing country	England
Document type	Journal Article
ZDB-ID	2775191-0
ISSN	2052-4463 ; 2052-4463
ISSN (online)	2052-4463
ISSN	2052-4463
DOI	10.1038/s41597-024-03105-6
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Article: PLGA Particles in Immunotherapy.

Horvath, Dennis / Basler, Michael

Pharmaceutics

2023 Volume 15, Issue 2

Abstract: Poly(lactic-co-glycolic acid) (PLGA) particles are a widely used and extensively studied drug delivery system. The favorable properties of PLGA such as good bioavailability, controlled release, and an excellent safety profile due to the biodegradable ... ...

Abstract	Poly(lactic-co-glycolic acid) (PLGA) particles are a widely used and extensively studied drug delivery system. The favorable properties of PLGA such as good bioavailability, controlled release, and an excellent safety profile due to the biodegradable polymer backbone qualified PLGA particles for approval by the authorities for the application as a drug delivery platform in humas. In recent years, immunotherapy has been established as a potent treatment option for a variety of diseases. However, immunomodulating drugs rely on targeted delivery to specific immune cell subsets and are often rapidly eliminated from the system. Loading of PLGA particles with drugs for immunotherapy can protect the therapeutic compounds from premature degradation, direct the drug delivery to specific tissues or cells, and ensure sustained and controlled drug release. These properties present PLGA particles as an ideal platform for immunotherapy. Here, we review recent advances of particulate PLGA delivery systems in the application for immunotherapy in the fields of allergy, autoimmunity, infectious diseases, and cancer.
Language	English
Publishing date	2023-02-11
Publishing country	Switzerland
Document type	Journal Article ; Review
ZDB-ID	2527217-2
ISSN	1999-4923
ISSN	1999-4923
DOI	10.3390/pharmaceutics15020615
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Article ; Online: A case of nontraumatic simultaneous bilateral Achilles tendon rupture.

Horvath, David / Horvath, Megan

Journal of the American Association of Nurse Practitioners

2023 Volume 35, Issue 12, Page(s) 853–855

Abstract: Abstract: Patients with corticosteroid-managed chronic obstructive pulmonary disease (COPD) are at increased risk of Achilles tendon rupture. This risk is further augmented in the setting of an acute COPD exacerbation in which antibiotics may be ... ...

Abstract	Abstract: Patients with corticosteroid-managed chronic obstructive pulmonary disease (COPD) are at increased risk of Achilles tendon rupture. This risk is further augmented in the setting of an acute COPD exacerbation in which antibiotics may be indicated, namely fluoroquinolones. This case concerns a 76-year-old man who experienced simultaneous nontraumatic bilateral Achilles tendon rupture during an acute COPD exacerbation. Treatment was conservative with analgesics, activity modification, and bilateral controlled ankle movement boots. Surgery was not advised because of his multiple medical comorbidities predisposing him to impaired wound healing and potential amputation. Included is a discussion on the pathophysiology, diagnosis, and treatment of Achilles tendon rupture. There is a need for greater awareness of the risk of Achilles tendon rupture from combined use of corticosteroids and fluoroquinolones. After this report, we hope to raise awareness of this complication and prevent patient suffering.
MeSH term(s)	Male ; Humans ; Aged ; Achilles Tendon/surgery ; Rupture/surgery ; Anti-Bacterial Agents ; Fluoroquinolones ; Pulmonary Disease, Chronic Obstructive ; Treatment Outcome
Chemical Substances	Anti-Bacterial Agents ; Fluoroquinolones
Language	English
Publishing date	2023-12-01
Publishing country	United States
Document type	Case Reports ; Journal Article
ZDB-ID	2716317-9
ISSN	2327-6924 ; 1745-7599 ; 2327-6886 ; 1041-2972
ISSN (online)	2327-6924 ; 1745-7599
ISSN	2327-6886 ; 1041-2972
DOI	10.1097/JXX.0000000000000906
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Article ; Online: Population Mass Balance Model for Precipitation with Turbidity Measurements.

Papp, Paszkál / Tóth, Ágota / Horváth, Dezső

ACS omega

2024 Volume 9, Issue 11, Page(s) 13412–13417

Abstract: The discretized population balance theory has been proven to be a useful method to simulate systems in which solid particles are present. In this work, we introduce a new approach to model precipitation reactions based on the temporal evolution of ... ...

Abstract	The discretized population balance theory has been proven to be a useful method to simulate systems in which solid particles are present. In this work, we introduce a new approach to model precipitation reactions based on the temporal evolution of product concentration, from which particle size distribution, its dynamics, and the specific interfacial energies can be obtained. For a reference study, the previously investigated calcium oxalate precipitation was selected, where the reaction was followed via turbidity measurement. From the obtained particle size distribution, we can show that at low supersaturation, growth is the dominant process, while at higher supersaturation, nucleation is the dominant process. Moreover, the temporal change of the distribution curve has allowed us to split the precipitation into a nucleation, a growth-driven intermediate, and a saturation regime. Furthermore, the comparison between the experimental and calculated results has proved that the method is suitable for predicting particle size distributions and specific interfacial energies.
Language	English
Publishing date	2024-03-05
Publishing country	United States
Document type	Journal Article
ISSN	2470-1343
ISSN (online)	2470-1343
DOI	10.1021/acsomega.3c10516
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Article ; Online: Time dynamics of the dose deposited by relativistic ultra-short electron beams.

Horváth, D / Grittani, G / Precek, M / Versaci, R / Bulanov, S V / Olšovcová, V

Physics in medicine and biology

2023 Volume 68, Issue 22

Abstract: Ultra-short electron beams are used as ultra-fast radiation source for radiobiology experiments aiming at very high energy electron beams (VHEE) radiotherapy with very high dose rates. Laser plasma accelerators are capable of producing electron beams as ... ...

Abstract	Ultra-short electron beams are used as ultra-fast radiation source for radiobiology experiments aiming at very high energy electron beams (VHEE) radiotherapy with very high dose rates. Laser plasma accelerators are capable of producing electron beams as short as 1 fs and with tunable energy from few MeV up to multi-GeV with compact footprint. This makes them an attractive source for applications in different fields, where the ultra-short (fs) duration plays an important role. The time dynamics of the dose deposited by electron beams with energies in the range 50-250 MeV have been studied and the results are presented here. The results set a quantitative limit to the maximum dose rate at which the electron beams can impart dose.
MeSH term(s)	Electrons ; Monte Carlo Method ; Particle Accelerators ; Lasers ; Radiotherapy, High-Energy ; Radiotherapy Dosage ; Radiometry/methods
Language	English
Publishing date	2023-11-06
Publishing country	England
Document type	Journal Article
ZDB-ID	208857-5
ISSN	1361-6560 ; 0031-9155
ISSN (online)	1361-6560
ISSN	0031-9155
DOI	10.1088/1361-6560/ad00a3
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Article ; Online: In Silico implementation of evolutionary paradigm in therapy design: Towards anti-cancer therapy as Darwinian process.

Brutovsky, B / Horvath, D

Journal of theoretical biology

2019 Volume 485, Page(s) 110038

Abstract: In here presented in silico study we suggest a way how to implement the evolutionary principles into anti-cancer therapy design. We hypothesize that instead of its ongoing supervised adaptation, the therapy may be constructed as a self-sustaining ... ...

Abstract	In here presented in silico study we suggest a way how to implement the evolutionary principles into anti-cancer therapy design. We hypothesize that instead of its ongoing supervised adaptation, the therapy may be constructed as a self-sustaining evolutionary process in a dynamic fitness landscape established implicitly by evolving cancer cells, microenvironment and the therapy itself. For these purposes, we replace a unified therapy with the 'therapy species', which is a population of heterogeneous elementary therapies, and propose a way how to turn the toxicity of the elementary therapy into its fitness in a way conforming to evolutionary causation. As a result, not only the therapies govern the evolution of different cell phenotypes, but the cells' resistances govern the evolution of the therapies as well. We illustrate the approach by the minimalistic ad hoc evolutionary model. Its results indicate that the resistant cells could bias the evolution towards more toxic elementary therapies by inhibiting the less toxic ones. As the evolutionary causation of cancer drug resistance has been intensively studied for a few decades, we refer to cancer as a special case to illustrate purely theoretical analysis.
MeSH term(s)	Adaptation, Physiological ; Computer Simulation ; Drug Resistance, Neoplasm/genetics ; Humans ; Neoplasms/therapy ; Tumor Microenvironment
Language	English
Publishing date	2019-09-30
Publishing country	England
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	2972-5
ISSN	1095-8541 ; 0022-5193
ISSN (online)	1095-8541
ISSN	0022-5193
DOI	10.1016/j.jtbi.2019.110038
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Zs.A 923: Show issues

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Article ; Online: Predicting S. aureus antimicrobial resistance with interpretable genomic space maps.

Pikalyova, Karina / Orlov, Alexey / Horvath, Dragos / Marcou, Gilles / Varnek, Alexandre

Molecular informatics

2024 , Page(s) e202300263

Abstract: Increasing antimicrobial resistance (AMR) represents a global healthcare threat. To decrease the spread of AMR and associated mortality, methods for rapid selection of optimal antibiotic treatment are urgently needed. Machine learning (ML) models based ... ...

Abstract	Increasing antimicrobial resistance (AMR) represents a global healthcare threat. To decrease the spread of AMR and associated mortality, methods for rapid selection of optimal antibiotic treatment are urgently needed. Machine learning (ML) models based on genomic data to predict resistant phenotypes can serve as a fast screening tool prior to phenotypic testing. Nonetheless, many existing ML methods lack interpretability. Therefore, we present a methodology for visualization of sequence space and AMR prediction based on the non-linear dimensionality reduction method - generative topographic mapping (GTM). This approach, applied to AMR data of >5000 S. aureus isolates retrieved from the PATRIC database, yielded GTM models with reasonable accuracy for all drugs (balanced accuracy values ≥0.75). The Generative Topographic Maps (GTMs) represent data in the form of illustrative maps of the genomic space and allow for antibiotic-wise comparison of resistant phenotypes. The maps were also found to be useful for the analysis of genetic determinants responsible for drug resistance. Overall, the GTM-based methodology is a useful tool for both the illustrative exploration of the genomic sequence space and AMR prediction.
Language	English
Publishing date	2024-02-22
Publishing country	Germany
Document type	Journal Article
ZDB-ID	2537668-8
ISSN	1868-1751 ; 1868-1743
ISSN (online)	1868-1751
ISSN	1868-1743
DOI	10.1002/minf.202300263
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Article ; Online: Trends in the dose-response relationship between adverse childhood experiences and maladaptive metacognitive beliefs: A cross-sectional study.

Horváth, Dorottya / Kovács-Tóth, Beáta / Oláh, Barnabás / Fekete, Zita

Comprehensive psychiatry

2024 Volume 132, Page(s) 152489

Abstract: Background: Since the publication of the major research on adverse childhood experiences (ACE) at the turn of the millennium, our knowledge about the prevalence and physical and mental consequences of childhood adversities has increased substantially. ... ...

Abstract	Background: Since the publication of the major research on adverse childhood experiences (ACE) at the turn of the millennium, our knowledge about the prevalence and physical and mental consequences of childhood adversities has increased substantially. In parallel, research on metacognition, which plays an important role in understanding our mental functioning, has also been on the rise. Although the adverse effects of ACEs on mental processes and the role of metacognitive deficits in the development of mental disorders are widely known, hardly any research into the interaction between these two areas has been conducted; this is what triggered our investigation. Methods: Our research was carried out as a cross-sectional study on a sample of 304 members of the general population. We measured ACEs with the 10-item Adverse Childhood Experiences Questionnaire and maladaptive metacognitions-positive and negative metacognitive beliefs, cognitive confidence, cognitive self-consciousness, and need to control thoughts- using the Meta-Cognitions Questionnaire. The closeness of the relationship between the ACE score and metacognitions was measured using Pearson's linear correlation coefficient, while the association of ACE accumulation with metacognitive beliefs was assessed using generalized linear models. Results: The most common ACE in our sample turned out to be emotional neglect (44.74%). All the examined maladaptive metacognitive beliefs correlate mildly to moderately with the number of suffered ACEs (r = 0.13-0.34), with an increase in the ACE score leading to a rise in the salience of maladaptive metacognitive beliefs. Moreover, a dose-response relationship was seen between increases in ACE scores and the overall values of metacognition, negative metacognitive beliefs, and the maladaptive metacognitive belief of the need to control thoughts. Conclusions: Our results suggest that the more ACEs were experienced in childhood, the more pronounced the dysfunctional metacognitive beliefs are. Therefore, our findings emphasize the importance of further research into the topic.
Language	English
Publishing date	2024-04-20
Publishing country	United States
Document type	Journal Article
ZDB-ID	127556-2
ISSN	1532-8384 ; 0010-440X
ISSN (online)	1532-8384
ISSN	0010-440X
DOI	10.1016/j.comppsych.2024.152489
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Article: The Remodulation of Actin Bundles during the Stimulation of Mitochondria in Adult Human Fibroblasts in Response to Light.

Olejárová, Soňa / Horváth, Denis / Huntošová, Veronika

Pharmaceutics

2023 Volume 16, Issue 1

Abstract: β-actin belongs to cytoskeletal structures that change dynamically in cells according to various stimuli. Human skin can be considered as an organ that is very frequently exposed to various stress factors, of which light plays an important role. The ... ...

Abstract	β-actin belongs to cytoskeletal structures that change dynamically in cells according to various stimuli. Human skin can be considered as an organ that is very frequently exposed to various stress factors, of which light plays an important role. The present study focuses on adult human fibroblasts exposed to two types of light stress. Orange light with a wavelength of 590 nm was used here to stimulate the photosensitizer localized in the cells as a residual dose of photodynamic therapy (PDT). On the other hand, near-infrared light with a wavelength of 808 nm was considered for photobiomodulation (PBM), which is often used in healing processes. Confocal fluorescence microscopy was used to observe changes in intercellular communication, mitochondrial structures, and cytoskeletal dynamics defined by the remodulation of β-actin of fibroblasts. The number of β-actin bundles forming spherical structures was detected after light exposure. These structures as β-actin oligomers were confirmed with super-resolution microscopy. While PDT led to the disintegration of actin oligomers, PBM increased their number. The interaction of β-actin with mitochondria was observed. The combination of PDT and PBM treatments is important to minimize the side effects of cancer treatment with PDT on healthy cells, as shown by the cell metabolism assay in this work. In this work, β-actin is presented as an important parameter that changes and is involved in the response of cells to PDT and PBM.
Language	English
Publishing date	2023-12-22
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	2527217-2
ISSN	1999-4923
ISSN	1999-4923
DOI	10.3390/pharmaceutics16010020
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Article ; Online: Self-propulsion of a calcium alginate surfer.

Zahorán, Réka / Kumar, Pawan / Horváth, Dezső / Tóth, Ágota

Soft matter

2023 Volume 19, Issue 41, Page(s) 8033–8039

Abstract: A droplet of sodium alginate dripped into calcium chloride solution results in plate or boat shaped hydrogels. Both exhibit several minute-long self-propelled motion on the liquid surface without any extra fuel added, offering a new method to making ... ...

Abstract	A droplet of sodium alginate dripped into calcium chloride solution results in plate or boat shaped hydrogels. Both exhibit several minute-long self-propelled motion on the liquid surface without any extra fuel added, offering a new method to making active materials. By changing the initial concentrations, we are able to tune the transient dynamic activities from translational to rotational or stop-and-run motion. Dynamics are governed by osmotic pressure induced Marangoni effect, depending on the density difference and initial concentrations.
Language	English
Publishing date	2023-10-25
Publishing country	England
Document type	Journal Article
ZDB-ID	2191476-X
ISSN	1744-6848 ; 1744-683X
ISSN (online)	1744-6848
ISSN	1744-683X
DOI	10.1039/d3sm01026k
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