Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation
. 2012 Jan;26(1):15-26.
doi: 10.1007/s10822-011-9517-y. Epub 2011 Dec 20.

The future of molecular dynamics simulations in drug discovery

David W Borhani  1 , David E Shaw
Affiliations

The future of molecular dynamics simulations in drug discovery

David W Borhani et al. J Comput Aided Mol Des. 2012 Jan.

Abstract

Molecular dynamics simulations can now track rapid processes--those occurring in less than about a millisecond--at atomic resolution for many biologically relevant systems. These simulations appear poised to exert a significant impact on how new drugs are found, perhaps even transforming the very process of drug discovery. We predict here future results we can expect from, and enhancements we need to make in, molecular dynamics simulations over the coming 25 years, and in so doing set out several Grand Challenges for the field. In the context of the problems now facing the pharmaceutical industry, we ask how we can best address drug discovery needs of the next quarter century using molecular dynamics simulations, and we suggest some possible approaches.

PubMed Disclaimer

Similar articles

See all similar articles

Cited by

See all "Cited by" articles

References

    1. Marshall GR. Computer-aided drug design. Annu Rev Pharmacol Toxicol. 1987;27:193–213. doi: 10.1146/annurev.pa.27.040187.001205. - DOI - PubMed
    1. Van Drie JH. Computer-aided drug design: the next 20 years. J Comput Aided Mol Des. 2007;21:591–601. doi: 10.1007/s10822-007-9142-y. - DOI - PubMed
    1. Martin YC. A practitioner’s perspective of the role of quantitative structure-activity analysis in medicinal chemistry. J Med Chem. 1981;24:229–237. doi: 10.1021/jm00135a001. - DOI - PubMed
    1. Corey EJ, Wipke WT. Computer-assisted design of complex organic syntheses. Science. 1969;166:178–192. doi: 10.1126/science.166.3902.178. - DOI - PubMed
    1. Martin YC, Danaher EB, May CS, Weininger D. MENTHOR, a database system for the storage and retrieval of three-dimensional molecular structures and associated data searchable by substructural, biologic, physical, or geometric properties. J Comput Aided Mol Des. 1988;2:15–29. doi: 10.1007/BF01532050. - DOI - PubMed

LinkOut - more resources