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Research Topic : Cheminformatics and Quantitative Structure-Activity Relationships
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  • Researchers (16007)
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  • Funded Activity

    Linkage Projects - Grant ID: LP120200700

    Funder
    Australian Research Council
    Funding Amount
    $542,000.00
    Summary
    Rapid method development in pharmaceutical analysis using quality-by-design principles. Chemical analysis using separation methods underpins all stages of drug design and analysis. This project will generate new approaches to greatly reduce the time taken to develop a new method of analysis. This will be achieved through development of new computerised techniques for rapid screening, selection and optimisation of analytical methods.
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    Funded Activity

    Linkage Projects - Grant ID: LP120100485

    Funder
    Australian Research Council
    Funding Amount
    $920,000.00
    Summary
    Fragment based screening to deliver drugs targeting tuberculosis and the gametocyte and liver stages of Plasmodium. This project will identify natural products that bind to critical proteins in malaria and tuberculosis to discover new ways to treat these diseases.
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    Active Funded Activity

    Discovery Projects - Grant ID: DP200100796

    Funder
    Australian Research Council
    Funding Amount
    $670,000.00
    Summary
    Developing new tools for chemical biology. We will develop new synthetic strategies to support the development of small molecule chemical probes that bind with high affinity and specificity to a target protein. Such chemical probes are invaluable in elucidating the role of specific proteins in biological pathways. Our novel strategy aims to be rapid, efficient in its use of materials and widely applicable to a range of different protein targets. The core of our approach involves using biophysica .... Developing new tools for chemical biology. We will develop new synthetic strategies to support the development of small molecule chemical probes that bind with high affinity and specificity to a target protein. Such chemical probes are invaluable in elucidating the role of specific proteins in biological pathways. Our novel strategy aims to be rapid, efficient in its use of materials and widely applicable to a range of different protein targets. The core of our approach involves using biophysical binding assays to characterise compounds that are produced on small scale using parallel chemistry. This approach will enable better chemical probes to be developed more rapidly at lower cost than is currently possible.
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    Funded Activity

    Linkage Infrastructure, Equipment And Facilities - Grant ID: LE120100071

    Funder
    Australian Research Council
    Funding Amount
    $290,000.00
    Summary
    Chemi–biology computational platform for lead discovery in infectious disease. A challenge in fighting infectious disease is in finding new bioactive compounds. This facility will provide a high performance computational environment designed to accelerate the discovery of quality compounds for use in anti-infective medicine.
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    Funded Activity

    Discovery Projects - Grant ID: DP140103996

    Funder
    Australian Research Council
    Funding Amount
    $420,000.00
    Summary
    Interrogating diarylquinoline toxicity with targeted organic synthesis. Bedaquiline is the only new first-line treatment with a new mechanism of action to treat TB in the last 40 years, approved by the FDA on 31 December 2012. Alarmingly, this compound, has significant toxicities. The hypothesis tested in this project is that decreasing lipophilicity and basicity in this class of compounds while retaining target affinity will decrease toxicity but retain anti-TB activity. The project aims to: sy .... Interrogating diarylquinoline toxicity with targeted organic synthesis. Bedaquiline is the only new first-line treatment with a new mechanism of action to treat TB in the last 40 years, approved by the FDA on 31 December 2012. Alarmingly, this compound, has significant toxicities. The hypothesis tested in this project is that decreasing lipophilicity and basicity in this class of compounds while retaining target affinity will decrease toxicity but retain anti-TB activity. The project aims to: synthesise novel heteroarylalkylamines distinct from bedaquiline and designed to be more polar, less basic, and metabolically more stable; and, test all successfully synthesised target compounds for mechanism-based anti-tuberculosis activity, hERG-mediated cardiotoxicity, metabolic instability, and phospholipidosis.
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    Active Funded Activity

    Discovery Projects - Grant ID: DP220102820

    Funder
    Australian Research Council
    Funding Amount
    $523,000.00
    Summary
    Glycan-based prebiotic approaches to increase food safety in Australia. Since the launch of the first Australian Animal Sector National Antimicrobial Resistance Plan (2018) several approaches have been suggested to reduce the use antibiotics in agriculture, however no alternatives to antibiotics have been suggested or trialled. In this proposal we aim to develop a novel glycan-based prebiotic strategy to reduce Campylobacter jejuni colonisation in chicken and poultry by disrupting important glyc .... Glycan-based prebiotic approaches to increase food safety in Australia. Since the launch of the first Australian Animal Sector National Antimicrobial Resistance Plan (2018) several approaches have been suggested to reduce the use antibiotics in agriculture, however no alternatives to antibiotics have been suggested or trialled. In this proposal we aim to develop a novel glycan-based prebiotic strategy to reduce Campylobacter jejuni colonisation in chicken and poultry by disrupting important glycan-glycan interactions. Outcomes of this proposal is a cost-effective antibiotic- and vaccine-independent animal feed supplement strategy that will decrease the risk of human food-borne illness and therefore promoting food safety and public health in Australia.
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    Funded Activity

    Discovery Projects - Grant ID: DP130100998

    Funder
    Australian Research Council
    Funding Amount
    $280,000.00
    Summary
    BioPPSy: An open source BIOchemical Property Prediction SYstem. Computer software will be developed for the prediction of the pharmacokinetic properties of small molecules to assist in the development of new compounds with drug-like properties. The software will be made freely available to promote its use and further development.
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    Funded Activity

    Structure-Activity Relationships For The Interaction Of Gemini Surfactants With Various Cell Lines:towards Target

    Funder
    National Health and Medical Research Council
    Funding Amount
    $156,962.00
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    Funded Activity

    Towards The Rational Design Of Calcium Sensing Receptor Allosteric Modulators For The Treatment Of Osteoporosis And Calcium Handling Disorders

    Funder
    National Health and Medical Research Council
    Funding Amount
    $741,390.00
    Summary
    Drugs that target the human calcium sensing receptor can be too strong or too weak, resulting in side effects or lack of efficacy. This proposal thus seeks to establish whether the strength of drug activity can be rationally altered and exploited to treat different disease states by fine-tuning CaSR activity in a disease-specific manner.
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    Funded Activity

    Bismuth Compounds And Materials As Antibacterial Agents

    Funder
    National Health and Medical Research Council
    Funding Amount
    $476,535.00
    Summary
    Antimicrobial resistance has been identified by the World Health Organisation as one of the greatest threats we face globally. The amount of effective antibacterial agents is rapidly diminishing. The threat of antimicrobial resistance is greatest in hospitals and health-care facilities. Our project aims to produce a new range of bismuth based antibacterial materials, which will be used in devices, coatings and surfaces in the clinic, to combat the rise of infections caused by resistant bacteria.
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