2,503 search results for “computer aided drug design” in the Public website
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Leiden Embedded & Real-time Computing (LERC)
Leiden Embedded & Real-time Computing (LERC) is an expert lab and leader in advanced research on embedded and real-time systems and software. The main mission of LERC is by its research to contribute in a highly innovative way to the system-level design of embedded and cyber-physical systems and software…
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Personalised pharmacotherapy in paediatric epilepsy : the path to rational drug and dose selection
The path to rational drug and dose selection
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Explicit computations with modular Galois representations
Promotor: S.J. Edixhoven
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A community effort to assess and improve drug sensitivity prediction algorithms
Source: Nature Biotechnology, Volume 2014, Issue June (2014)
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Cytochrome P450 3A-mediated first-pass and systemic drug metabolism in children
From descriptive to physiological models that can predict oral absorption and elimination of CYP3A substrates across the pediatric age range.
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Exploring chemical space in covalent and competitive glycosidase inhibitor design
Glycoside hydrolases (glycosidases/GHs) are widely abundant enzymes in all kingdoms of life and are important biocatalysts that catalyze the hydrolysis of glycosidic linkages in oligo/polysaccharides, glycoproteins and glycolipids with tremendous efficiency
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Developing drugs with artificial intelligence
Developing new drugs is a difficult process. With the aid of artificial intelligence, Pharmaceutical scientist Xuhan Liu has developed methods that can help make drug design cheaper and faster. PhD defence on 15 February.
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Bridging Art, Design and Technology through Critical Making
How can the concept of Critical Making be expanded into a general approach that ties the critical methodology of artistic research, and the established concepts of artistic autonomy, together with contemporary creative-technological development?
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Research and design in STEM education
Research and design are two activities that are becoming increasingly important in the Dutch subjects O&O (‘research and design’) and NLT ('nature, life and technology’). The dissertation of Tessa Vossen (ICLON and Faculty of Science) indicates that teachers and students understand the importance of…
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throughput microscopy for cellular adaptive stress response pathways in drug adversity
High throughput microscopy
- Leiden Institute of Advanced Computer Science
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How to design a course (UTQ module)
Didactics
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Rational Design of Athero-Protective Vaccines; Novel Vaccine Formulations and Alternative Routes of Administration
Atherosclerosis is a chronic inflammatory disease affecting millions of people world-wide.
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Using a practical teaching model by beginning teachers learning to design lessons.
Beginning teachers often experience difficulties making activating lessons. This study investigates how and if the practical teaching model can offer them a hand in learning to design lessons.
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Gerard van Westen: 'Our model predicts what candidate drugs do in your body'
He’s a fast and animated speaker, which is only logical because Gerard van Westen is driving an express train. His destination? A virtual human, consisting of algorithms that predict what an administered substance will do in the body. The train is already a long way down the line and the pharmaceutical…
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The impact of obesity on the pharmacokinetics of drugs in adolescents and adults
Promotores: C.A.J. Knibbe; J.N. van den Anker, Co-promotores: H.P.A. van Dongen; B. van Ramshorst
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New quantum computer design to predict molecule properties
The standard approach to build a quantum computer with Majoranas as building blocks is to convert them into qubits. However, a promising application of quantum computing—quantum chemistry—would require these qubits to be converted again into so-called fermions. Physicists from Leiden and Delft suggest…
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Design of homogeneous water oxidation catalysts
To design the ideal water oxidation catalyst, understanding of the catalytic mechanism and decomposition pathways is essential.
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Integrating cellular and tissue dynamics with cell fate decisions through computational modeling
There is a need for alternative methods to replace, reduce and refine (3R) animal experimentation. Combining experimental data from high-throughput in vitro studies with in silico modeling is a promising approach to unravel the effect of chemicals on living cells and to gain a better understanding of…
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Transforming data into knowledge for intelligent decision-making in early drug discovery
Promotor: A.P.IJzerman Co-promotor: A. Bender
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Automated Design and Analysis of Algorithms
The Automated Design and Analysis of Algorithms (ADA) research group pursues the development of Artificial Intelligence techniques that complement, rather than replace, human intelligence.
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A community computational challenge to predict the activity of pairs of compounds
Source: Nat Biotechnol, Volume 32, Issue 12, pp. 1213-22 (2014)
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Imperfections: using defects to program designer matter
Errors are everywhere, and mechanical failures are especially common: buckled grain silos and cracked support columns are, justly, seen as an issue to be avoided.
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Designing the quantum future on a regular computer
Computer scientist Tim Coopmans uses pen, paper and regular computers to simulate the best possible quantum computer. He tells about his research and how this helps make a useful quantum computer a reality a little bit sooner. ‘I hope I will get to see quantum computers contributing something really…
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Type design for visually impaired children
This doctoral research project in design seeks to shed a light on legibility in the context of visually impaired beginning readers.
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infectious diseases; nanotechnology as a platform for rational vaccine design
Currently, several successful vaccines are available. However, for pathogens with a highly variable genetic composition, and for which serum IgG antibodies are not a useful correlate of protection, effective vaccines are yet to be developed.
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Systems microscopy to unravel cellular stress response signalling in drug induced liver injury
Promotor: B. van de Water
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Bruno Munari and the invention of modern graphic design in Italy, 1928-1945
Bruno Munari (1907–1998) was a prolific and influential artist, designer, and writer. Alessandro Colizzi’s study is the first extensive, detailed record of Munari’s graphic design production, and as such provides a substantial base for a full understanding of his oeuvre.
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Artifical intelligence gets a boost from quantum computing
Machine learning - on classical computers- has made great progress in the past five years. Computer translation of speech and text is just one example. In Leiden, some researchers expect that machine learning, empowered by quantum systems, even if they only contain a few dozen qubits, can lead to a…
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Contribution to international book on enforcement of State aid law
In January 2020 the book “Private Enforcement of European Competition and State Aid Law”, edited by Ferdinand Wollenschläger, Wolfgang Wurmnest & Thomas M.J. Möllers, was published by Wolters Kluwer.
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Segments and rules: a comparative study into the computational mechanisms underlying language acquisition
In this project we study the properties of statistical- and rule-learning mechanisms in relation to the acquisition and evolution of language. We ask to what extent these mechanisms are unique to humans - or to human language - by comparing the acquisition of vocal structure in two species: humans (infants)…
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membranes and materials for solar-to-fuel devices: a multiscale computational approach
In the current global context, there is a pressing need to address sustainable energy supplies to safeguard our Planet and its ecosystems. The choices made by human society have a significant impact on genetic evolution and climate.
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Gene networks-based mechanistic assessment of drug-induced organ toxicity: a focus on liver and kidney
Drug induced organ toxicity is the main problem of the drug development and drug usage in the clinic. The liver and kidneys are the most sensitive organs towards drug induced toxicity.
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value of semi-physiological models for clearance of renally excreted drugs across the paediatric age range
The kidneys play a major role in the elimination of drugs. In children, the exact age-related physiological changes underlying kidney function remain largely unknown.
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the preference hypervolume: an interactive model for real world computational co-creativity
In this thesis it is posed that the central object of preference discovery is a co-creative process in which the Other can be represented by a machine. It explores efficient methods to enhance introverted intuition using extraverted intuition's communication lines.
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Medical Delta AI for Computational Life Sciences
The fact that scientists are increasingly better able to access molecular cell and tissue data also brings with it a new challenge: how can scientists find the information they need for research among the vast amount of data available?
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quantification of growth hormone secretion : application of model-informed drug development in acromegaly
Growth hormone profiles are pulsatile and highly variable between individuals, limiting the implementation of mathemathical models to quantify an individual's secretion.
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system-based pharmacology approach to predict developmental changes in renal drug clearance in children
Promotores: Prof.dr. C.A.J. Knibbe, Prof.dr. M. Danhof, Prof.dr. K. Allegaert (Leuven)
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Rationally designed peptide based functional biomaterials
Promoter: J.G.E.M.Fraaije, Co-promotor: A. Kros
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A piece of the Universe in the computer
Simulations of galaxies help researchers understand astronomical observations better. The EAGLE simulation, a large project in which Leiden astronomers play a leading role, shows the evolution of the Universe, from just after the Big Bang to the present day.
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Quantum computation with Majorana zero modes in superconducting circuits
Promotor: C.W.J. Beenakker, Co-Promotor: A.R. Akhmerov
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Non-Abelian metamaterials: emergent computing and memory
In the traditional theory of linear elasticity, superposition dictates that the response of a material does not depend on the sequence of the applied mechanical actuations.
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The hunt for selective drugs
How do you ensure that a drug has an effect on the right protein – and nothing else? Chemist Anthe Janssen explored various methods for determining the selectivity of potential medicines. He also looked at the substance BIA 10-2474, after a man died in a French clinical trial in 2016. PhD defence on…
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Computational modeling of mycobacterium infection and innate immune reponse in zebrafish
Promotor: Prof.dr. J.N. Kok
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Whole-cell biosensor for label-free detection of GPCR-mediated drug responses in personal cell lines
Source: Biosens Bioelectron, Volume 74, pp. 233-42 (2015)
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Kinetics for Drug Discovery: a Case for the Adenosine A3 receptor
Supervisor: Lizi Xia
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Polypept(o)ide-based Cylindrical Polymer Brushes as Multifunctional Drug Delivery Systems
The polypept(o)ide hybrid material attracted more and more attention over the past decade by combining the multifunctional characteristics of polypeptides with the shielding characteristics of polypeptoid-pSar possessing similar properties as a shielding material as polvethylene glycol(PEG). Polysarcosine…
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PROTEOMINING: a novel proteomics-based pipeline for drug and enzyme discovery in filamentous actinomycetes
Can a new proteomics workflow be developed to link genes and gene clusters to bioactive molecules, identify novel compounds and enhance the production in the Streptomyces lividans enzyme?
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Shielding software systems: A comparison of security by design and privacy by design based on a systematic literature review
The authors systematically search and review relevant definitions of Security by Design (SbD) in comparison with Privacy by Design (PbD).
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Cyber Security by Integrated Design (C-SIDe)
C-SIDe project involves a broad selection of associates in solving cybersecurity problems. Security of software systems has emerged as a critical need in our interconnected society. Companies developing software products look for Security-by-Design approaches accommodating security into their software…