Related papers: In Silico Tools in PROTACs design
The purpose of this work is to use active particles to study the effect of facilitation on supercooled liquids. To this end we investigate the behavior of a model supercooled liquid doped with intermittently active and intermittently slowed…
Drug discovery is the most expensive, time demanding and challenging project in biopharmaceutical companies which aims at the identification and optimization of lead compounds from large-sized chemical libraries. The lead compounds should…
Computational Grids are emerging as a popular paradigm for solving large-scale compute and data intensive problems in science, engineering, and commerce. However, application composition, resource management and scheduling in these…
We present some "in silico" experiments to design combined chemo- and immunotherapy treatment schedules. We introduce a new framework by combining flatness-based control, which is a model-based setting, along with model-free control. The…
The complexity of droplet microfluidics grows by implementing parallel processes and multiple functionalities on a single device. This poses a challenge to the engineer designing the microfluidic networks. In today's design processes, the…
Scientists perform diverse manual procedures that are tedious and laborious. Such procedures are considered a bottleneck for modern experimental science, as they consume time and increase burdens in fields including material science and…
Clinical trials are an indispensable part of the drug development process, bridging the gap between basic research and clinical application. During the development of new drugs, clinical trials are used not only to evaluate the safety and…
In the past decades, advances in microscopy have made it possible to study the dynamics of individual biomolecules in vitro and resolve intramolecular kinetics that would otherwise be hidden in ensemble averages. More recently,…
Along with recent progress in structural biology and genome biology, structural dynamics of molecular systems including nucleic acids has attracted attention in the context of gene regulation. Structure-function relationship is an important…
Co-design is an effective method for designing software, but implementing it within the clinical setting comes with a set of unique challenges. This makes recruitment and engagement of participants difficult, which has been demonstrated in…
To explore the possibilities of a near-term intermediate-scale quantum algorithm and long-term fault-tolerant quantum computing, a fast and versatile quantum circuit simulator is needed. Here, we introduce Qulacs, a fast simulator for…
The increasingly pressing demand of novel drugs (e.g., gene therapies for personalized cancer care, ever evolving vaccines) with unprecedented levels of personalization, has put a remarkable pressure on the traditionally long time required…
Amorphous solids form an enormous and underutilized class of materials. In order to drive the discovery of new useful amorphous materials further we need to achieve a closer convergence between computational and experimental methods. In…
With increasing interest in adaptive clinical trial designs, challenges are present to drug supply chain management which may offset the benefit of adaptive designs. Thus, it is necessary to develop an optimization tool to facilitate the…
A large proportion of organic molecules relevant to medicine and biotechnology contain one or more ionizable groups, which means that fundamental physical and chemical properties (e.g. the charge of the molecule) depend on the pH of the…
We review the recent progress in computational approaches to protein design which builds on advances in statistical-mechanical protein folding theory. In particular, we evaluate the degeneracy of the protein code (i.e. how many sequences…
Within the last decade much progress has been made in the experimental realisation of quantum computing hardware based on a variety of physical systems. Rapid progress has been fuelled by the conviction that sufficiently powerful quantum…
The design of smart jewelry can be challenging as it requires technical knowledge and practice to explore form and function. Adressing this issue, we propose ProtoFlakes, a design speculation for a modular prototyping tool kit for smart…
Structure-based drug design involves finding ligand molecules that exhibit structural and chemical complementarity to protein pockets. Deep generative methods have shown promise in proposing novel molecules from scratch (de-novo design),…
Repurposing existing drugs to treat new diseases is a cost-effective alternative to de novo drug development, but there are millions of potential drug-disease combinations to be considered with only a small fraction being viable. In silico…