Related papers: In Silico Tools in PROTACs design
Imaging individual conformational instances of generic, inhomogeneous, transient or intrinsically disordered protein systems at the single molecule level in situ is one of the notable challenges in structural biology. Present techniques…
The race to meet the challenges of the global pandemic has served as a reminder that the existing drug discovery process is expensive, inefficient and slow. There is a major bottleneck screening the vast number of potential small molecules…
The concepts and methods of Systems Biology are being extended to neuropharmacology, to test and design drugs against neurological and psychiatric disorders. Computational modeling by integrating compartmental neural modeling technique and…
In recent years, in-silico molecular design has received much attention from the machine learning community. When designing a new compound for pharmaceutical applications, there are usually multiple properties of such molecules that need to…
We are interested in in silico evaluation methodology for molecular optimization methods. Given a sample of molecules and their properties of our interest, we wish not only to train an agent that can find molecules optimized with respect to…
The ever increasing demands placed upon machine performance have resulted in the need for more comprehensive particle accelerator modeling. Computer simulations are key to the success of particle accelerators. Many aspects of particle…
Due to their excellent drug-like and pharmacokinetic properties, small molecule drugs are widely used to treat various diseases, making them a critical component of drug discovery. In recent years, with the rapid development of deep…
In superconductors, the motion of vortices introduces unwanted dissipation that is disruptive to applications. Fortunately, material defects can immobilize vortices, acting as vortex pinning centers, which engenders dramatic improvements in…
Systematic application of software metric techniques can lead to significant improvements of the quality of a final software product. However, there is still the evident lack of wider utilization of software metrics techniques and tools due…
Optimal design of a Phase I cancer trial can be formulated as a stochastic optimization problem. By making use of recent advances in approximate dynamic programming to tackle the problem, we develop an approximation of the Bayesian optimal…
In particle therapy with protons a cyclotron is one of the most used particle accelerators. Here it will be explained how a cyclotron works, some beam dynamics aspects, its major subsystems, as well as the advantages and disadvantages of a…
Molecular spintronics is recognized to as an attractive new research direction in a field of spintronics, following to metallic spintronics and inorganic semiconductor spintronics, and attracts many people in recent decades. The purpose of…
Recently, a number of drug-therapy, disease, drug, and drug-target networks have been introduced. Here we suggest novel methods for network-based prediction of novel drug targets and for improvement of drug efficiency by analysing the…
The integration of bioinformatics predictions and experimental validation plays a pivotal role in advancing biological research, from understanding molecular mechanisms to developing therapeutic strategies. Bioinformatics tools and methods…
The problem of inferring proteins from complex peptide cocktails (digestion products of biological samples) in shotgun proteomic workflow sets extreme demands on computational resources in respect of the required very high processing…
Targeting RNA with small molecules offers significant therapeutic potential. Machine learning could substantially accelerate preclinical drug discovery, from hit identification to lead optimization. Yet a fundamental limitation emerges:…
Concolic testing mixes symbolic and concrete execution to generate test cases covering paths effectively. Its benefits have been demonstrated for more than 15 years to test imperative programs. Other programming paradigms, like logic…
The level of maturity reached by robust control theory techniques nowadays contributes to a considerable minimization of the development time of an end-to-end control design of a spacecraft system. The advantage offered by this framework is…
In silico tools are important for generating novel hypotheses and exploring alternatives in de novo metabolic pathway design. However, while many computational frameworks have been proposed for retrobiosynthesis, few successful examples of…
Procams-based cybernetics is a unique, emerging research field, which aims at enhancing and supporting our activities by naturally connecting human and computers/machines as a cooperative integrated system via projector-camera systems…