| Title |
The future of molecular dynamics simulations in drug discovery
|
|---|---|
| Published in |
Perspectives in Drug Discovery and Design, December 2011
|
| DOI | 10.1007/s10822-011-9517-y |
| Pubmed ID | |
| Authors |
David W. Borhani, David E. Shaw |
| 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. |
X Demographics
The data shown below were collected from the profile of 1 X user who shared this research output. Click here to find out more about how the information was compiled.
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| Unknown | 1 | 100% |
Demographic breakdown
| Type | Count | As % |
|---|---|---|
| Members of the public | 1 | 100% |
Mendeley readers
The data shown below were compiled from readership statistics for 619 Mendeley readers of this research output. Click here to see the associated Mendeley record.
Geographical breakdown
| Country | Count | As % |
|---|---|---|
| United States | 18 | 3% |
| United Kingdom | 9 | 1% |
| Spain | 6 | <1% |
| Germany | 3 | <1% |
| Brazil | 3 | <1% |
| Portugal | 2 | <1% |
| Russia | 2 | <1% |
| Chile | 2 | <1% |
| Canada | 2 | <1% |
| Other | 9 | 1% |
| Unknown | 563 | 91% |
Demographic breakdown
| Readers by professional status | Count | As % |
|---|---|---|
| Student > Ph. D. Student | 155 | 25% |
| Researcher | 115 | 19% |
| Student > Master | 63 | 10% |
| Student > Bachelor | 50 | 8% |
| Student > Doctoral Student | 38 | 6% |
| Other | 105 | 17% |
| Unknown | 93 | 15% |
| Readers by discipline | Count | As % |
|---|---|---|
| Chemistry | 150 | 24% |
| Agricultural and Biological Sciences | 111 | 18% |
| Biochemistry, Genetics and Molecular Biology | 76 | 12% |
| Physics and Astronomy | 32 | 5% |
| Engineering | 30 | 5% |
| Other | 98 | 16% |
| Unknown | 122 | 20% |
Attention Score in Context
This research output has an Altmetric Attention Score of 13. This is our high-level measure of the quality and quantity of online attention that it has received. This Attention Score, as well as the ranking and number of research outputs shown below, was calculated when the research output was last mentioned on 28 May 2023.
All research outputs
#2,825,702
of 26,017,215 outputs
Outputs from Perspectives in Drug Discovery and Design
#77
of 965 outputs
Outputs of similar age
#20,704
of 255,139 outputs
Outputs of similar age from Perspectives in Drug Discovery and Design
#6
of 25 outputs
Altmetric has tracked 26,017,215 research outputs across all sources so far. Compared to these this one has done well and is in the 88th percentile: it's in the top 25% of all research outputs ever tracked by Altmetric.
So far Altmetric has tracked 965 research outputs from this source. They typically receive a little more attention than average, with a mean Attention Score of 5.3. This one has done particularly well, scoring higher than 91% of its peers.
Older research outputs will score higher simply because they've had more time to accumulate mentions. To account for age we can compare this Altmetric Attention Score to the 255,139 tracked outputs that were published within six weeks on either side of this one in any source. This one has done particularly well, scoring higher than 91% of its contemporaries.
We're also able to compare this research output to 25 others from the same source and published within six weeks on either side of this one. This one has done well, scoring higher than 76% of its contemporaries.