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vCOMBAT: a novel tool to create and visualize a computational model of bacterial antibiotic target-binding
- Source :
- BMC Bioinformatics, BMC Bioinformatics, Vol 23, Iss 1, Pp 1-15 (2022)
- Publication Year :
- 2022
-
Abstract
- 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/.
- Subjects :
- QH301-705.5
medicine.drug_class
Computer science
Computer applications to medicine. Medical informatics
Antibiotics
R858-859.7
Computational biology
Models, Biological
Biochemistry
Antibiotic resistance
Structural Biology
antibiotic
Drug Resistance, Bacterial
medicine
pharmacodynamics
binding kinetics
Pharmacokinetics
Computer Simulation
Web-based tool
Biology (General)
Molecular Biology
web‑based tool
Bacteria
biology
Computational model
Applied Mathematics
Antibiotic
biology.organism_classification
Anti-Bacterial Agents
Computer Science Applications
computational model
Drug concentration
Pharmacodynamics
Binding kinetics
Target binding
pharmacokinetics
Software
Rifampicin
medicine.drug
Subjects
Details
- Language :
- English
- ISSN :
- 14712105
- Database :
- OpenAIRE
- Journal :
- BMC Bioinformatics, BMC Bioinformatics, Vol 23, Iss 1, Pp 1-15 (2022)
- Accession number :
- edsair.doi.dedup.....94aff4e1af91348cec244aa3e7e36923