A5088429653- Computational Drug Discovery Methods
- SARS-CoV-2 and COVID-19 Research
- Enzyme Structure and Function
- Protein Structure and Dynamics
- Chemical Reactions and Isotopes
- COVID-19 Clinical Research Studies
- Mosquito-borne diseases and control
- AI in cancer detection
- Human Health and Disease
- SARS-CoV-2 detection and testing
- Genetics, Bioinformatics, and Biomedical Research
- Health and Well-being Studies
- Children's Physical and Motor Development
- Teacher Professional Development and Motivation
- Environmental Science and Water Management
- Syphilis Diagnosis and Treatment
- Hepatocellular Carcinoma Treatment and Prognosis
- Monoclonal and Polyclonal Antibodies Research
- COVID-19 diagnosis using AI
- Click Chemistry and Applications
- vaccines and immunoinformatics approaches
- Physical Education and Training Studies
- Synthesis and biological activity
- Open Education and E-Learning
- Influenza Virus Research Studies
Freie Universität Berlin
2020-2023
Utrecht University
2018-2020
University of Bari Aldo Moro
2017
Host proteases have been suggested to be crucial for dissemination of MERS, SARS-CoV, and SARS-CoV-2 coronaviruses, but the relative contribution membrane versus intracellular remains controversial. Transmembrane serine protease 2 (TMPRSS2) is regarded as one main implicated in coronavirus S protein priming, an important step binding angiotensin-converting enzyme (ACE2) receptor before cell entry.We developed a cell-based assay identify TMPRSS2 inhibitors. Inhibitory activity was established...
Abstract Host proteases have been suggested to be crucial for dissemination of MERS, SARS-CoV, and SARS-CoV-2 coronaviruses, but the relative contribution membrane versus intracellular remains controversial. Transmembrane serine protease 2 (TMPRSS2) is regarded as one main implicated in coronavirus S protein priming, an important step binding angiotensin-converting enzyme (ACE2) receptor before cell entry. The cellular location where priming occurs debatable, therefore hampering development...
Abstract Summary Distinguishing biologically relevant interfaces from crystallographic ones in biological complexes is fundamental order to associate cellular functions the correct macromolecular assemblies. Recently, we described a detailed study reporting differences type of intermolecular residue–residue contacts between and interfaces. Our findings allowed us develop fast predictor reaching an accuracy 0.92 competitive current state art. Here present its web-server implementation,...
Introduction and objective: Computer Aided Decision (CAD) systems based on Medical Imaging could support radiologists in grading Hepatocellular carcinoma (HCC) by means of Computed Tomography (CT) images, avoiding medical invasive procedures such as biopsies. The identification characterization Regions Interest (ROIs) containing lesions is an important phase allowing easier classification two classes HCCs. Two steps are needed for the detection lesioned ROIs: a liver isolation each CT slice...
Study of macromolecular assemblies is fundamental to understand functions in cells. X-ray crystallography the most common technique solve their 3D structure at atomic resolution. In a crystal, however, both biologically-relevant interfaces and non-specific resulting from crystallographic packing are observed. Due complexity biological currently tackled, classifying those interfaces, i.e. distinguishing crystal lattice not trivial often prone errors. this context, analyzing physico-chemical...
The COVID-19 pandemic continues to pose a substantial threat human lives and is likely do so for years come. Despite the availability of vaccines, searching efficient small-molecule drugs that are widely available, including in low- middle-income countries, an ongoing challenge. In this work, we report results open science community effort, "Billion molecules against challenge", identify inhibitors SARS-CoV-2 or relevant receptors. Participating teams used wide variety computational methods...
SARS-CoV-2, the cause of COVID-19 pandemic, exploits host proteins for viral entry into human lung cells and is blocked by otamixaban in combination with a covalent protease inhibitor.
Complexes between proteins are at the basis of almost every process in cells. Their study, from a structural perspective, has pivotal role understanding biological functions and, importantly, drug development. X-ray crystallography represents broadest source for experimental characterization protein-protein complexes. Correctly identifying biologically relevant interface crystallographic ones is, however, not trivial and can be prone to errors. Over past two decades, computational...
SARS-CoV-2 infection is mediated by interactions between the receptor binding domain (RBD) of viral spike proteins and host cell angiotensin converting enzyme 2 (ACE2) receptors. Mutations in protein are primary cause for neutralizing antibody escape leading to breakthrough infections. We characterize fitness landscape underpinning future variants concern combining supervised machine learning Markov Chain Monte Carlo. Leveraging deep mutational scanning (DMS) data characterizing affinity RBD...
The COVID-19 pandemic continues to pose a substantial threat human lives and is likely do so for years come. Despite the availability of vaccines, searching efficient small-molecule drugs that are widely available, including in low- middle-income countries, an ongoing challenge. In this work, we report results community effort, “Billion molecules against Covid-19 challenge”, identify inhibitors SARS-CoV-2 or relevant receptors. Participating teams used wide variety computational methods...
Optimal formats to inform and engage young students in novel biology-related fields are short courses. Training schools, e.g. those lasting for five days, can provide enough content introduce an extensive overview of bioinformatics scientific career opportunities.In this work, we define a five-day training school format tailored three target groups students: high students, undergraduate computational fields. We structure the sessions around learning areas consisting topics, detailing...