M Stuart Armstrong

Summary

Publications

  1. ncbi ElectroShape: fast molecular similarity calculations incorporating shape, chirality and electrostatics
    M Stuart Armstrong
    InhibOx, Pembroke House, 36 37 Pembroke Street, Oxford OX11BP, UK
    J Comput Aided Mol Des 24:789-801. 2010
  2. ncbi Improving the accuracy of ultrafast ligand-based screening: incorporating lipophilicity into ElectroShape as an extra dimension
    M Stuart Armstrong
    InhibOx, Oxford Centre for Innovation, New Road, UK
    J Comput Aided Mol Des 25:785-90. 2011
  3. ncbi Molecular similarity including chirality
    M Stuart Armstrong
    InhibOx, Pembroke House, Oxford OX1 1BP, UK
    J Mol Graph Model 28:368-70. 2009

Collaborators

Detail Information

Publications3

  1. ncbi ElectroShape: fast molecular similarity calculations incorporating shape, chirality and electrostatics
    M Stuart Armstrong
    InhibOx, Pembroke House, 36 37 Pembroke Street, Oxford OX11BP, UK
    J Comput Aided Mol Des 24:789-801. 2010
    ..ElectroShape provides a significant addition to the family of ultra-fast ligand-based virtual screening methods, and its higher-dimensional shape recognition approach has great potential for extension and generalisation...
  2. ncbi Improving the accuracy of ultrafast ligand-based screening: incorporating lipophilicity into ElectroShape as an extra dimension
    M Stuart Armstrong
    InhibOx, Oxford Centre for Innovation, New Road, UK
    J Comput Aided Mol Des 25:785-90. 2011
    ..This demonstrates the utility of extending the ElectroShape virtual screening method by adding other atom-based descriptors...
  3. ncbi Molecular similarity including chirality
    M Stuart Armstrong
    InhibOx, Pembroke House, Oxford OX1 1BP, UK
    J Mol Graph Model 28:368-70. 2009
    ..It has great potential for generalisation, and was tested on the DUD dataset, where it was found a significant improvement in enrichment over USR having screened and ranked the top 0.25 %, 0.5 % and 1% of the database...