A5073631956- Computational Drug Discovery Methods
- Photochemistry and Electron Transfer Studies
- Genetics, Bioinformatics, and Biomedical Research
- Analytical Chemistry and Chromatography
- Spectroscopy and Quantum Chemical Studies
- Research Data Management Practices
- Genomics and Phylogenetic Studies
- Metabolomics and Mass Spectrometry Studies
- Biomedical Text Mining and Ontologies
- Ethics in Clinical Research
- Pharmacogenetics and Drug Metabolism
- Scientific Computing and Data Management
- Venomous Animal Envenomation and Studies
- HIV/AIDS drug development and treatment
- Molecular spectroscopy and chirality
- DNA and Nucleic Acid Chemistry
- Microbial Community Ecology and Physiology
- Nicotinic Acetylcholine Receptors Study
- Machine Learning in Materials Science
- Chemical Reaction Mechanisms
- S100 Proteins and Annexins
- Gut microbiota and health
- Synthesis and Properties of Aromatic Compounds
- Advanced Biosensing Techniques and Applications
- Protein Structure and Dynamics
Queensland Cyber Infrastructure Foundation
2024
The University of Queensland
2013-2022
Australia Bioinformatics Resource
2019
Griffith University
2015
Lewis & Clark College
2010
Australian National University
1997
Université de Bordeaux
1993-1994
Centre National de la Recherche Scientifique
1993-1994
ArachnoServer ( www.arachnoserver.org ) is a manually curated database providing information on the sequence, structure and biological activity of protein toxins from spider venoms. These proteins are interest to wide range biologists due their diverse applications in medicine, neuroscience, pharmacology, drug discovery agriculture. currently manages 1078 sequences, 759 nucleic acid sequences 56 structures. Key features include molecular target ontology designed specifically for venom...
Abstract Summary ArachnoServer is a manually curated database that consolidates information on the sequence, structure, function and pharmacology of spider-venom toxins. Although spider venoms are complex chemical arsenals, primary constituents small disulfide-bridged peptides target neuronal ion channels receptors. Due to their high potency selectivity, these have been developed as pharmacological tools, bioinsecticides drug leads. A new version (v3.0) has includes bioinformatics pipeline...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTIntramolecular Charge Transfer Excited State Relaxation Processes in Para-Substituted N,N-Dimethylaniline: A Theoretical Study Including Solvent EffectsAlain-Dominique Gorse and Michel PesquerCite this: J. Phys. Chem. 1995, 99, 12, 4039–4049Publication Date (Print):March 1, 1995Publication History Published online1 May 2002Published inissue 1 March...
Time course 'omics' experiments are becoming increasingly important to study system-wide dynamic regulation. Despite their high information content, analysis remains challenging. 'Omics' technologies capture quantitative measurements on tens of thousands molecules. Therefore, in a time experiment molecules measured for multiple subjects over points. This results large, high-dimensional dataset, which requires computationally efficient approaches statistical analysis. Moreover, methods need...
Abstract This paper reports a comparison of calculated molecular properties and 2D fragment bit‐strings when used for the selection structurally diverse subsets file 44295 compounds. MaxMin dissimilarity‐based k ‐means cluster‐based are to select containing between 1% 20% file. Investigation numbers bioactive molecules in selected suggest: that noticeably superior subsets; property‐based descriptors marginally fragment‐based descriptors; both approaches random selection.
Natural products are universally recognized to contribute valuable chemical diversity the design of molecular screening libraries. The analysis undertaken in this work, provides a foundation for generation fragment libraries that capture diverse range recognition building blocks embedded within natural products. Physicochemical properties were used select fragment-sized from database known (Dictionary Products). PCA was illustrate positioning subset property space non-fragment sized dataset....
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTTheoretical and spectroscopic study of asymmetric methyl rotor dynamics in gaseous partially deuterated nitromethanesDominique Gorse, Dominique Cavagnat, Michel Pesquer, Christine LapougeCite this: J. Phys. Chem. 1993, 97, 17, 4262–4269Publication Date (Print):April 1, 1993Publication History Published online1 May 2002Published inissue 1 April 1993https://pubs.acs.org/doi/10.1021/j100119a005https://doi.org/10.1021/j100119a005research-articleACS...
The black Périgord truffle (Tuber melanosporum Vittad.) is a highly prized food today, with its unique scent (i.e., perfume) and texture. Despite these attributes, it remains relatively poorly studied, lacking "omics" information to characterize biology biochemistry, especially changes associated freshness the proteins/metabolites responsible for organoleptic properties. In this study, we have functionally annotated proteome from 2010 T. genome comprising 12 771 putative nonredundant...
Orientations of the deazapterin ring and conformational preferences groups appended to in a set 8-substituted cations docked into dihydrofolate reductase (DHFR) binding site have been investigated using methodology based on simulated annealing technique within molecular dynamics (MD) simulations. Of five possible pockets for 8-substituents, identified from preliminary manual docking study, one has definitively eliminated after an analysis MD trajectories, while another remains uncertain....
Malaria, caused by Plasmodium parasites, results in >400,000 deaths annually. There is no effective vaccine, and new drugs with novel modes of action are needed because increasing parasite resistance to current antimalarials. Histone deacetylases (HDACs) epigenetic regulatory enzymes that catalyze post-translational protein deacetylation promising malaria drug targets. Here, we describe quantitative structure–activity relationship models predict the antiplasmodial activity hydroxamate-based...
<ns4:p>Metagenomic sequencing is an increasingly common tool in environmental and biomedical sciences. While software for detailing the composition of microbial communities using 16S rRNA marker genes relatively mature, researchers are interested identifying changes exhibited within under differing conditions. In order to gain maximum value from metagenomic sequence data we must improve existing analysis environment by providing accessible scalable computational workflows able generate...
Neisseria meningitidis, a common cause of sepsis and bacterial meningitis, infects the meninges central nervous system (CNS), primarily via paracellular traversal across blood-brain barrier (BBB) or blood-cerebrospinal fluid barrier. N. meningitidis is often present asymptomatically in nasopharynx, nerves extending between nasal cavity brain constitute an alternative route by which meningococci may reach CNS. To date, cellular mechanisms involved nerve infection are not fully understood....
The increased use of small-molecule compound screening by new users from a variety different academic backgrounds calls for adequate software to administer, appraise, analyse and exchange information obtained experiments. While spreadsheet solutions exist, there is need that can be easily deployed convenient use. Java application cApp addresses this aids in the handling storage on compounds. intended appraisal compounds with respect their physico-chemical properties, analysis relation...
EMBL Australia Bioinformatics Resource (EMBL-ABR) is a developing national research infrastructure, providing bioinformatics resources and support to life science biomedical researchers in Australia. EMBL-ABR comprises 10 geographically distributed nodes with one coordinating hub, current funding provided through Bioplatforms the University of Melbourne for its initial 2-year development phase. The mission to: (1) increase Australia's capacity data sciences; (2) contribute training skills;...
Harnessing the inherent biological relevance of natural products requires a method for recognition effects that may subsequently lead to discovery particular targets. An unbiased multidimensional profiling was used examine activities on primary cells derived from Parkinson's disease patient. The signature 482 examined using multiparametric analysis investigate known cellular pathways and organelles implicated in such as mitochondria, lysosomes, endosomes, apoptosis, autophagy. By targeting...
<ns4:p>Metagenomic sequencing is an increasingly common tool in environmental and biomedical sciences yet analysis workflows remain immature relative to other field such as DNASeq RNASeq pipelines. While software for detailing the composition of microbial communities using 16S rRNA marker genes constantly improving, researchers are interested identifying changes exhibited within under differing conditions. In order gain maximum value from metagenomic sequence data we must improve existing...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTRing Puckering and CH Stretching Spectra. 1. Theoretical Study of Gaseous Monohydrogenated Cyclopentenes-3-h1 -4-h1C. Lapouge, D. Cavagnat, Gorse, M. PesquerCite this: J. Phys. Chem. 1995, 99, 10, 2996–3004Publication Date (Print):March 1, 1995Publication History Published online1 May 2002Published inissue 1 March 1995https://pubs.acs.org/doi/10.1021/j100010a007https://doi.org/10.1021/j100010a007research-articleACS PublicationsRequest reuse...
The research community in Australia is building a national infrastructure to facilitate access and sharing of data from health studies. A federation nine nodes representing 72 organisations provides coordination across their partners establish systems, processes relationships promoting FAIR approaches clinical trial data. This paper describes this initiative.