Sorel Muresan

Summary

Affiliation: AstraZeneca
Location: M, Sweden
Summary:
Cheminformatics
QSAR
SAR databases
Natural products
Flavour analysis

Publications

  1. ncbi "In-house likeness": comparison of large compound collections using artificial neural networks
    Sorel Muresan
    AstraZeneca R and D Molndal, Pepparedsleden 1, 43183 Molndal, Sweden
    J Chem Inf Model 45:888-93. 2005
  2. ncbi FTIR spectra of whey and casein hydrolysates in relation to their functional properties
    Cornelly van der Ven
    Numico-Research, P.O. Box 7005, 6700 CA Wageningen, The Netherlands
    J Agric Food Chem 50:6943-50. 2002
  3. ncbi Making every SAR point count: the development of Chemistry Connect for the large-scale integration of structure and bioactivity data
    Sorel Muresan
    DECS Computational Sciences, AstraZeneca R and D Molndal, S 431 83 Molndal, Sweden
    Drug Discov Today 16:1019-30. 2011
  4. ncbi Investigation of the relationship between topology and selectivity for druglike molecules
    Yidong Yang
    DECS Global Compound Sciences, AstraZeneca R and D Molndal, SE 431 83 Molndal, Sweden
    J Med Chem 53:7709-14. 2010
  5. ncbi Physicochemical property profiles of marketed drugs, clinical candidates and bioactive compounds
    Christian Tyrchan
    DECS Global Compound Sciences, AstraZeneca R and D Molndal, SE 431 83 Molndal, Sweden
    Bioorg Med Chem Lett 19:6943-7. 2009
  6. ncbi Novel chemical space exploration via natural products
    Josefin Rosén
    Department of Medicinal Chemistry, Division of Pharmacognosy, BMC, Uppsala University, Uppsala, Sweden
    J Med Chem 52:1953-62. 2009
  7. ncbi ChemGPS-NP(Web): chemical space navigation online
    Josefin Rosén
    Division of Pharmacognosy, Department of Medicinal Chemistry, Uppsala University, BMC Box 574, 75123 Uppsala, Sweden
    J Comput Aided Mol Des 23:253-9. 2009
  8. ncbi Scaffold topologies. 2. Analysis of chemical databases
    Michael J Wester
    Department of Mathematics and Statistics, University of New Mexico, Albuquerque, New Mexico 87131, USA
    J Chem Inf Model 48:1311-24. 2008
  9. ncbi Developing a drug-like natural product library
    Ronald J Quinn
    Eskitis Institute, Griffith University, Brisbane, Australia
    J Nat Prod 71:464-8. 2008
  10. ncbi Complementarity between public and commercial databases: new opportunities in medicinal chemistry informatics
    Christopher Southan
    Global Compound Sciences, Computational Chemistry, AstraZeneca R and D, Molndal, Sweden
    Curr Top Med Chem 7:1502-8. 2007

Collaborators

Detail Information

Publications17

  1. ncbi "In-house likeness": comparison of large compound collections using artificial neural networks
    Sorel Muresan
    AstraZeneca R and D Molndal, Pepparedsleden 1, 43183 Molndal, Sweden
    J Chem Inf Model 45:888-93. 2005
    ..A simple measure of the chemical overlap between different compound collections can be derived using the output scores from the neural net models...
  2. ncbi FTIR spectra of whey and casein hydrolysates in relation to their functional properties
    Cornelly van der Ven
    Numico-Research, P.O. Box 7005, 6700 CA Wageningen, The Netherlands
    J Agric Food Chem 50:6943-50. 2002
    ..FTIR spectra in combination with multivariate data analysis proved to be valuable in protein hydrolysate fingerprinting and can be used as an alternative for laborious functionality measurements...
  3. ncbi Making every SAR point count: the development of Chemistry Connect for the large-scale integration of structure and bioactivity data
    Sorel Muresan
    DECS Computational Sciences, AstraZeneca R and D Molndal, S 431 83 Molndal, Sweden
    Drug Discov Today 16:1019-30. 2011
    ..Users can explore connections between these by searching using drug names or synonyms, chemical structures, patent numbers and target protein identifiers at a scale not previously available...
  4. ncbi Investigation of the relationship between topology and selectivity for druglike molecules
    Yidong Yang
    DECS Global Compound Sciences, AstraZeneca R and D Molndal, SE 431 83 Molndal, Sweden
    J Med Chem 53:7709-14. 2010
    ..The analysis presented here might help medicinal chemists to improve the selectivity for compounds in drug discovery projects...
  5. ncbi Physicochemical property profiles of marketed drugs, clinical candidates and bioactive compounds
    Christian Tyrchan
    DECS Global Compound Sciences, AstraZeneca R and D Molndal, SE 431 83 Molndal, Sweden
    Bioorg Med Chem Lett 19:6943-7. 2009
    ..This work complements earlier studies by using a much larger annotated dataset and confirms that there is a shift in physicochemical properties for targets with launched drugs and clinical candidates compared to bioactive compounds...
  6. ncbi Novel chemical space exploration via natural products
    Josefin Rosén
    Department of Medicinal Chemistry, Division of Pharmacognosy, BMC, Uppsala University, Uppsala, Sweden
    J Med Chem 52:1953-62. 2009
    ..The identification of leads from a NP starting point may prove a useful strategy for drug discovery in the search for novel leads with unique properties...
  7. ncbi ChemGPS-NP(Web): chemical space navigation online
    Josefin Rosén
    Division of Pharmacognosy, Department of Medicinal Chemistry, Uppsala University, BMC Box 574, 75123 Uppsala, Sweden
    J Comput Aided Mol Des 23:253-9. 2009
    ..Furthermore, a more than 30-year-old suggestion of "chemical similarity" between the natural pigments betalains and muscaflavins is tested...
  8. ncbi Scaffold topologies. 2. Analysis of chemical databases
    Michael J Wester
    Department of Mathematics and Statistics, University of New Mexico, Albuquerque, New Mexico 87131, USA
    J Chem Inf Model 48:1311-24. 2008
    ..Fused rings have a slightly higher frequency in biologically oriented databases. Scaffold topologies can be the first step toward an efficient coarse-grained classification scheme of the molecules found in chemical databases...
  9. ncbi Developing a drug-like natural product library
    Ronald J Quinn
    Eskitis Institute, Griffith University, Brisbane, Australia
    J Nat Prod 71:464-8. 2008
    ..The knowledge generated in creation of the library of structurally characterized pure natural products may provide opportunities to front-load lead-like property space in natural product drug discovery programs...
  10. ncbi Complementarity between public and commercial databases: new opportunities in medicinal chemistry informatics
    Christopher Southan
    Global Compound Sciences, Computational Chemistry, AstraZeneca R and D, Molndal, Sweden
    Curr Top Med Chem 7:1502-8. 2007
    ..These databases show not only overlap but also unique bioactive content in each case because of their different strategies for source selection and data collection...
  11. ncbi ChemGPS-NP: tuned for navigation in biologically relevant chemical space
    Josefin Larsson
    Division of Pharmacognosy, Department of Medicinal Chemistry, BMC, Uppsala University, Box 574, S 751 23 Uppsala, Sweden
    J Nat Prod 70:789-94. 2007
    ..Physical-chemical properties not directly discernible from structural data can be discovered, making selection more efficient and increasing the probability of hit generation when screening natural compounds and analogues...
  12. ncbi Identification of the volatile component(s) causing the characteristic foxy odor in various cultivars of Fritillaria imperialis L. (Liliaceae)
    Johannes Petrus Franciscus Gerardus Helsper
    Plant Research International PRI DLO, P O Box 16, and Agrotechnology and Food Innovations A and F DLO, P O Box 17, 6700 AA Wageningen, The Netherlands
    J Agric Food Chem 54:5087-91. 2006
    ..Chemical identification was substantiated by GC-O and GC-MS of an authentic standard of 3-methyl-2-butene-1-thiol, prepared by organic synthesis...
  13. ncbi Multifingerprint based similarity searches for targeted class compound selection
    Thierry Kogej
    AstraZeneca R and D Molndal, GDECS Computational Chemistry, Pepparedsleden 1, 431 83 Mölndal, Sweden
    J Chem Inf Model 46:1201-13. 2006
    ..Based on the complementarities between the selections made by using different fingerprints we propose a multifingerprint approach as an efficient tool to balance the strengths and weaknesses of various fingerprints...
  14. ncbi Database mining for pKa prediction
    Thierry Kogej
    AstraZeneca R and D Molndal, Pepparedsleden 1, 431 83 Mölndal, Sweden
    Curr Drug Discov Technol 2:221-9. 2005
    ..In addition to pKa prediction it provides medicinal chemists rapid access to already available pKa measurements and hints for manipulating the chemical structure to increase or decrease pKa...
  15. ncbi Improved chemical text mining of patents with infinite dictionaries and automatic spelling correction
    Roger Sayle
    NextMove Software, Cambridge, United Kingdom
    J Chem Inf Model 52:51-62. 2012
    ..This forms a preprocessing pass, independent of the name-to-structure software used, and is shown to greatly improve the results of chemical text mining in our study...
  16. ncbi Quantitative assessment of the expanding complementarity between public and commercial databases of bioactive compounds
    Christopher Southan
    DECS Global Compound Sciences, Computational Chemistry, AstraZeneca R and D Molndal, S 43183 Mölndal, Sweden
    J Cheminform 1:10. 2009
    ..This work updates a previous comparative study of databases chosen because of their bioactive content, availability of downloads and facility to select informative subsets...
  17. ncbi Analysis of in vitro bioactivity data extracted from drug discovery literature and patents: Ranking 1654 human protein targets by assayed compounds and molecular scaffolds
    Christopher Southan
    DECS Global Compound Sciences, Computational Chemistry, AstraZeneca R and D Molndal, S 431 83 Molndal, Sweden
    J Cheminform 3:14. 2011
    ..abstract:..