vCOMBAT: a novel tool to create and visualize a computational model of bacterial antibiotic target-binding.

BACKGROUND: As antibiotic resistance creates a significant global health threat, we need not only to accelerate the development of novel antibiotics but also to develop better treatment strategies using existing drugs to improve their efficacy and prevent the selection of further resistance. We require new tools to rationally design dosing regimens from data collected in early phases of antibiotic and dosing development. Mathematical models such as mechanistic pharmacodynamic drug-target binding explain mechanistic details of how the given drug concentration affects its targeted bacteria. However, there are no available tools in the literature that allow non-quantitative scientists to develop computational models to simulate antibiotic-target binding and its effects on bacteria. RESULTS: In this work, we have devised an extension of a mechanistic binding-kinetic model to incorporate clinical drug concentration data. Based on the extended model, we develop a novel and interactive web-based tool that allows non-quantitative scientists to create and visualize their own computational models of bacterial antibiotic target-binding based on their considered drugs and bacteria. We also demonstrate how Rifampicin affects bacterial populations of Tuberculosis bacteria using our vCOMBAT tool. CONCLUSIONS: The vCOMBAT online tool is publicly available at https://combat-bacteria.org/ .

Social robots in research on social and cognitive development in infants and toddlers: A scoping review.

There is currently no systematic review of the growing body of literature on using social robots in early developmental research. Designing appropriate methods for early childhood research is crucial for broadening our understanding of young children's social and cognitive development. This scoping review systematically examines the existing literature on using social robots to study social and cognitive development in infants and toddlers aged between 2 and 35 months. Moreover, it aims to identify the research focus, findings, and reported gaps and challenges when using robots in research. We included empirical studies published between 1990 and May 29, 2023. We searched for literature in PsychINFO, ERIC, Web of Science, and PsyArXiv. Twenty-nine studies met the inclusion criteria and were mapped using the scoping review method. Our findings reveal that most studies were quantitative, with experimental designs conducted in a laboratory setting where children were exposed to physically present or virtual robots in a one-to-one situation. We found that robots were used to investigate four main concepts: animacy concept, action understanding, imitation, and early conversational skills. Many studies focused on whether young children regard robots as agents or social partners. The studies demonstrated that young children could learn from and understand social robots in some situations but not always. For instance, children's understanding of social robots was often facilitated by robots that behaved interactively and contingently. This scoping review highlights the need to design social robots that can engage in interactive and contingent social behaviors for early developmental research.

Current Approaches of Building Mechanistic Pharmacodynamic Drug-Target Binding Models.

Mechanistic pharmacodynamic models that incorporate the binding kinetics of drug-target interactions have several advantages in understanding target engagement and the efficacy of a drug dose. However, guidelines on how to build and interpret mechanistic pharmacodynamic drug-target binding models considering both biological and computational factors are still missing in the literature. In this chapter, current approaches of building mechanistic PD models and their advantages are discussed. We also present a methodology on how to select a suitable model considering both biological and computational perspectives, as well as summarize the challenges of current mechanistic PD models.