178 research outputs found
Development of machine learning classifiers to predict compound activity on prostate cancer cell lines
Prostate cancer is the most common type of cancer in men. The disease presents good survival rates if treated at the early stages. However, the evolution of the disease in its most aggressive variant remains without effective therapeutic answers. Therefore, the identification of novel effective therapeutics is urgently needed. On these premises, we developed a series of machine learning models, based on compounds with reported highly homogeneous cell-based antiproliferative assay data, able to predict the activity of ligands towards the PC-3 and DU-145 prostate cancer cell lines. The data employed in the development of the computational models was finely-tuned according to a series of thresholds for the classification of active/inactive compounds, to the number of features to be implemented, and by using 10 different machine learning algorithms. Models' evaluation allowed us to identify the best combination of activity thresholds and ML algorithms for the classification of active compounds, achieving prediction performances with MCC values above 0.60 for PC-3 and DU-145 cells. Moreover, in silico models based on the combination of PC-3 and DU-145 data were also developed, demonstrating excellent precision performances. Finally, an analysis of the activity annotations reported for the ligands in the curated datasets were conducted, suggesting associations between cellular activity and biological targets that might be explored in the future for the design of more effective prostate cancer antiproliferative agents
Hydroxamic Acid Derivatives: From Synthetic Strategies to Medicinal Chemistry Applications
Since the approval of three hydroxamic acid-based HDAC inhibitors as anticancer drugs, such functional groups acquired even more notoriety in synthetic medicinal chemistry. The ability of hydroxamic acids (HAs) to chelate metal ions makes this moiety an attractive metal binding group-in particular, Fe(III) and Zn(II)-so that HA derivatives find wide applications as metalloenzymes inhibitors. In this minireview, we will discuss the most relevant features concerning hydroxamic acid derivatives. In a first instance, the physicochemical characteristics of HAs will be summarized; then, an exhaustive description of the most relevant methods for the introduction of such moiety into organic substrates and an overview of their uses in medicinal chemistry will be presented
Robots for Exploration, Digital Preservation and Visualization of Archeological Sites
Monitoring and conservation of archaeological sites
are important activities necessary to prevent damage or to
perform restoration on cultural heritage. Standard techniques,
like mapping and digitizing, are typically used to document the
status of such sites. While these task are normally accomplished
manually by humans, this is not possible when dealing with
hard-to-access areas. For example, due to the possibility of
structural collapses, underground tunnels like catacombs are
considered highly unstable environments. Moreover, they are full
of radioactive gas radon that limits the presence of people only
for few minutes. The progress recently made in the artificial
intelligence and robotics field opened new possibilities for mobile
robots to be used in locations where humans are not allowed
to enter. The ROVINA project aims at developing autonomous
mobile robots to make faster, cheaper and safer the monitoring of
archaeological sites. ROVINA will be evaluated on the catacombs
of Priscilla (in Rome) and S. Gennaro (in Naples)
Evolution of International Psychiatry
International psychiatry is currently facing serious challenges triggered by the global economic crisis and the COVID-19 pandemic. These global events lead to the need to broaden our nosographic and therapeutic horizons, and to make use of the newest psychological approaches and the latest neuroscience acquisitions. The focus should be on the psychological consequences of the pandemic, not only on people suffering from mental disorders, but also on the general population, for which the risk of developing psychic symptoms appears to be increased. A population that needs special attention is that of health workers involved in the management of the pandemic. In facing these problems, psychiatry today can use numerous new clinical applications and technologies in the fields of precision medicine. These include genomics, neuroimaging, and microbiomics, which can also be integrated with each other through machine learning systems. They can provide new contributions both in treatment personalization and in the evolution of nosographic systems. Besides this, the contribution of psychotherapies and dynamic and clinical psychology appears to be indispensable for a complete understanding of the clinical and personological aspects of patients. This journal aims to include innovative studies deriving from original, clinical, and basic research in the fields of mental health, precision psychiatry, genomics, neuroimaging, neuropsychopharmacology, and dynamic and clinical psychology
Effects of Dielectric Stoichiometry on the Photoluminescence Properties of Encapsulated WSe2 Monolayers
Two-dimensional transition-metal-dichalcogenide semiconductors have emerged
as promising candidates for optoelectronic devices with unprecedented
properties and ultra-compact performances. However atomically thin materials
are highly sensitive to surrounding dielectric media, which imposes severe
limitations to their practical applicability. Hence for their suitable
integration into devices, the development of reliable encapsulation procedures
that preserve their physical properties are required. Here, the excitonic
photoluminescence of WSe2 monolayer flakes is assessed, at room temperature and
10 K, on mechanically exfoliated flakes encapsulated with SiOx and AlxOy layers
employing chemical and physical deposition techniques. Conformal flakes coating
on untreated - non-functionalized - flakes is successfully demonstrated by all
the techniques except for atomic layer deposition, where a cluster-like oxide
coating is observed. No significant compositional or strain state changes in
the flakes are detected upon encapsulation by any of the techniques.
Remarkably, our results evidence that the flakes' optical emission is strongly
influenced by the quality of the encapsulating oxide - stoichiometry -. When
the encapsulation is carried out with slightly sub-stoichiometric oxides two
remarkable phenomena are observed. First, there is a clear electrical doping of
the monolayers that is revealed through a dominant trion - charged exciton -
room-temperature photoluminescence. Second, a strong decrease of the monolayers
optical emission is measured attributed to non-radiative recombination
processes and/or carriers transfer from the flake to the oxide. Power- and
temperature-dependent photoluminescence measurements further confirm that
stoichiometric oxides obtained by physical deposition lead to a successful
encapsulation.Comment: 30 pages, 6 figure
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A Stage-Based Approach to Therapy in Parkinson's Disease.
Parkinson's disease (PD) is a neurodegenerative disorder that features progressive, disabling motor symptoms, such as bradykinesia, rigidity, and resting tremor. Nevertheless, some non-motor symptoms, including depression, REM sleep behavior disorder, and olfactive impairment, are even earlier features of PD. At later stages, apathy, impulse control disorder, neuropsychiatric disturbances, and cognitive impairment can present, and they often become a heavy burden for both patients and caregivers. Indeed, PD increasingly compromises activities of daily life, even though a high variability in clinical presentation can be observed among people affected. Nowadays, symptomatic drugs and non-pharmaceutical treatments represent the best therapeutic options to improve quality of life in PD patients. The aim of the present review is to provide a practical, stage-based guide to pharmacological management of both motor and non-motor symptoms of PD. Furthermore, warning about drug side effects, contraindications, as well as dosage and methods of administration, are highlighted here, to help the physician in yielding the best therapeutic strategies for each symptom and condition in patients with PD
Controversial issues on EEG after sleep deprivation for the diagnosis of epilepsy
EEG after sleep deprivation (SD-EEG) is widely used in many epilepsy centers as an important tool in the epilepsy diagnosis process. However, after more than 40 years of use, there are a number of issues which still need to be clarified concerning its features and role. In particular, the many scientific papers addressing its role in epilepsy diagnosis often differ remarkably from each other in terms of the type of patients assessed, their description and study design. Furthermore, also the length and the type of EEG performed after SD, as well as the length of SD itself, vary dramatically from one study to another. In this paper we shortly underscore the abovementioned differences among the different reports, as well as some interpretations of the findings obtained in the different studies. This analysis emphasizes, if needed, how SD-EEG still represents a crucial step in epilepsy diagnosis, and how additional, controlled studies might further shape its precise diagnostic/prognostic role
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