Search results for "Design"

De novo design of protein kinase inhibitors by in silico identification of hinge region-binding fragments.

2013

Protein kinases constitute an attractive family of enzyme targets with high relevance to cell and disease biology. Small molecule inhibitors are powerful tools to dissect and elucidate the function of kinases in chemical biology research and to serve as potential starting points for drug discovery. However, the discovery and development of novel inhibitors remains challenging. Here, we describe a structure-based de novo design approach that generates novel, hinge-binding fragments that are synthetically feasible and can be elaborated to small molecule libraries. Starting from commercially available compounds, core fragments were extracted, filtered for pharmacophoric properties compatible w…

Radiomics and Prostate MRI: Current Role and Future Applications

2021

Multiparametric prostate magnetic resonance imaging (mpMRI) is widely used as a triage test for men at a risk of prostate cancer. However, the traditional role of mpMRI was confined to prostate cancer staging. Radiomics is the quantitative extraction and analysis of minable data from medical images; it is emerging as a promising tool to detect and categorize prostate lesions. In this paper we review the role of radiomics applied to prostate mpMRI in detection and localization of prostate cancer, prediction of Gleason score and PI-RADS classification, prediction of extracapsular extension and of biochemical recurrence. We also provide a future perspective of artificial intelligence (machine …

Development of Polyamine‐Substituted Triphenylamine Ligands with High Affinity and Selectivity for G‐Quadruplex DNA

2019

Currently, significant efforts are devoted to designing small molecules able to bind selectively to guanine quadruplexes (G4s). These noncanonical DNA structures are implicated in various important biological processes and have been identified as potential targets for drug development. Previously, a series of triphenylamine (TPA)-based compounds, including macrocyclic polyamines, that displayed high affinity towards G4 DNA were reported. Following this initial work, herein a series of second-generation compounds, in which the central TPA has been functionalised with flexible and adaptive linear polyamines, are presented with the aim of maximising the selectivity towards G4 DNA. The acid-bas…

Self-conscious robotic system design process-from analysis to implementation

2011

Developing robotic systems endowed with self-conscious capabilities means realizing complex sub-systems needing ad-hoc software engineering techniques for their modelling, analysis and implementation. In this chapter the whole process (from analysis to implementation) to model the development of self-conscious robotic systems is presented and the new created design process, PASSIC, supporting each part of it, is fully illustrated. © 2011 Springer Science+Business Media, LLC.

Materials for molecular electronics and magnetism

2021

Functional molecular materials exhibiting, in particular, electrical, magnetic or optical properties have been an active focus of research over the last 50 years. These materials have been a source of inspiration in two interrelated areas of research, namely, molecular electronics and molecular magnetism, with important implications in biomedical areas. This themed issue highlights recent progress and perspectives in these important areas of materials science. The issue covers topics from the chemical design and manipulation of novel molecular materials with unprecedented control over their properties, even at the single-molecule level, to exciting applications of these special molecular sy…

Preface to "Computational Approaches: Drug Discovery and Design in Medicinal Chemistry and Bioinformatics"

2021

Mathematical Modelling of In-sewer Processes as a Tool for Sewer System Design

2018

The objective of this paper is to evaluate the potential impact of in-sewer processes (COD components transformation and hydrogen sulphide production) on the design of sewer systems. The tool used for such analysis is a mathematical model derived from the WATS model (Wastewater Aerobic/anaerobic Transformation in Sewers) able to describe the processes occurring in the sewer system both under aerobic and anaerobic conditions. The model is applied to three synthetic catchments with, respectively, 10,000, 50,000 and 250,000 inhabitants connected to gravity sewer systems different in terms of type (separate or combined), slope, length, travel time, wastewater temperature. The simulation results…

Architectural technologies for life environment: biomaterials for an eco-efficient and sustainable architecture.

2020

Bio-based architecture (usually known as green architecture) is a new way of thinking, designing, and building according to innovative ethical, economic and social criteria, aimed at creating a partnership between innovation and low environmental impact. In fact, bio-architectural constructions contemplate the use of advanced materials, often of organic nature, and renewable energy resources. In this sense, it could be interpreted as a new architectural movement that tends to employ new materials essentially derived from natural elements: stone, such as lime, agricultural wastes, such as potato peel, straw, hemp, farming wastes, such as wool, etc.. Wide use is also given to the reuse of ind…

Spin qubits with electrically gated polyoxometalate molecules

2007

Spin qubits offer one of the most promising routes to the implementation of quantum computers. Very recent results in semiconductor quantum dots show that electrically-controlled gating schemes are particularly well-suited for the realization of a universal set of quantum logical gates. Scalability to a larger number of qubits, however, remains an issue for such semiconductor quantum dots. In contrast, a chemical bottom-up approach allows one to produce identical units in which localized spins represent the qubits. Molecular magnetism has produced a wide range of systems with tailored properties, but molecules permitting electrical gating have been lacking. Here we propose to use the polyox…

The rise of the middle author: Investigating collaboration and division of labor in biomedical research using partial alphabetical authorship

2017

Contemporary biomedical research is performed by increasingly large teams. Consequently, an increasingly large number of individuals are being listed as authors in the bylines, which complicates the proper attribution of credit and responsibility to individual authors. Typically, more importance is given to the first and last authors, while it is assumed that the others (the middle authors) have made smaller contributions. However, this may not properly reflect the actual division of labor because some authors other than the first and last may have made major contributions. In practice, research teams may differentiate the main contributors from the rest by using partial alphabetical author…