Skip to main content
SpringerLink
Log in

Computer-aided molecular design under the SWOTlight

  • Perspective
  • Published:
Journal of Computer-Aided Molecular Design Aims and scope Submit manuscript

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Fig. 1

References

  1. Loughney D, Claus BL, Johnson SR (2011) To measure is to know: an approach to CADD performance metrics. Drug Discov Today 16:548–554

    Article  Google Scholar 

  2. Friedrichs MS, Eastman P, Vaidyanathan V, Houston M, LeGrand S, Beberg AL, Ensign DL, Bruns CM, Pande VS (2009) Accelerating Molecular Dynamic Simulation on Graphics Processing Units. J Comput Chem 30:864–872

    Article  CAS  Google Scholar 

  3. Penny RK (1970) Principles of engineering design. Postgrad Med J 46:344–349

    Article  CAS  Google Scholar 

  4. Kazantsev AV, Karamertzanis PG, Adjiman CS, Pantelides CC, Price SL, Galek PTA, Day GM, Cruz-Cabeza AJ (2011) Successful prediction of a model pharmaceutical in the fifth blind test of crystal structure prediction. Int J Pharm 418:168–178

    Article  CAS  Google Scholar 

  5. Fry S, Crosby M, Edwards T, Juliano R (2011) From the analyst’s couch: US academic drug discovery. Nat Rev Drug Discov 10:409–410

    Article  Google Scholar 

Download references

Acknowledgments

We found the SWOT approach to be an instructive and comprehensive way to assess not only computational chemistry at GSK but also the wider discipline. Our views may not all coincide with the views of others, nor may they be wholly comprehensive, but we believe that they represent a fair and balanced perspective. We would be interested to hear others’ views on the strengths, weaknesses, opportunities and threats of contemporary computer-aided molecular design. We consider ourselves fortunate to have spent our professional careers working in a discipline that continues to grow and which we believe still has many exciting opportunities ahead. Finally, we would like to thank the members of the GSK computational chemistry community not only for their input to the analysis summarized above but also for their wider contributions as scientists and colleagues.

Author information

Authors and Affiliations

  1. GlaxoSmithKline Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire, UK

    Darren V. S. Green & Andrew R. Leach

  2. GlaxoSmithKline Pharmaceuticals, 1250 South Collegeville Road , Collegeville, PA, 19426, USA

    Martha S. Head

Authors
  1. Darren V. S. Green
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Andrew R. Leach
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Martha S. Head
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Martha S. Head.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Green, D.V.S., Leach, A.R. & Head, M.S. Computer-aided molecular design under the SWOTlight. J Comput Aided Mol Des 26, 51–56 (2012). https://doi.org/10.1007/s10822-011-9514-1

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s10822-011-9514-1

Keywords

Search

Navigation