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	<title>Docking@Home - Revision history</title>
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	<updated>2026-06-27T13:17:24Z</updated>
	<subtitle>Revision history for this page on the wiki</subtitle>
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		<title>Al Piskun: first light</title>
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		<updated>2026-06-26T00:17:06Z</updated>

		<summary type="html">&lt;p&gt;first light&lt;/p&gt;
&lt;p&gt;&lt;b&gt;New page&lt;/b&gt;&lt;/p&gt;&lt;div&gt;{{Infobox software&lt;br /&gt;
| name                 = Docking@Home&lt;br /&gt;
| logo                 = Docking@Home.gif&lt;br /&gt;
| logo caption         = Docking@Home BOINC screensaver, animating a ligand docking simulation in progress&lt;br /&gt;
| screenshot           = Docking@Home.png&lt;br /&gt;
| caption              = The Docking@Home project homepage&lt;br /&gt;
| description          = Docking@Home was a completed Biochemistry / Drug Discovery BOINC project hosted by the University of Delaware that used CHARMM-based protein-ligand docking simulations to search for new pharmaceutical drugs, developed by Michela Taufer and retired on May 23, 2014.&lt;br /&gt;
&lt;br /&gt;
| status               = Completed&lt;br /&gt;
| category             = Biochemistry / Drug Discovery&lt;br /&gt;
| compute              = CPU&lt;br /&gt;
| dependencies         = None&lt;br /&gt;
&lt;br /&gt;
| developer            = Michela Taufer and the Global Computing Lab&lt;br /&gt;
| author               = Michela Taufer&lt;br /&gt;
| sponsor              = University of Texas at El Paso; University of Delaware; [[National Science Foundation|National Science Foundation (NSF)]]&lt;br /&gt;
| maintainer           = &lt;br /&gt;
| released             = {{Start date and age|2005|12|01}}&lt;br /&gt;
| completed            = {{Start date and age|2014|05|23}}&lt;br /&gt;
| discontinued         = &lt;br /&gt;
| repository           = &lt;br /&gt;
&lt;br /&gt;
| programming language = C, C++ (CHARMM)&lt;br /&gt;
| operating system     = Linux, macOS, Windows&lt;br /&gt;
&lt;br /&gt;
| stats as of          = {{Start date and age|2014|04|07}}&lt;br /&gt;
| average performance  = &lt;br /&gt;
| active users         = &lt;br /&gt;
| total users          = 98,512&lt;br /&gt;
| active hosts         = &lt;br /&gt;
| total hosts          = 264,535&lt;br /&gt;
&lt;br /&gt;
| rac                  = &lt;br /&gt;
| credit per day       = &lt;br /&gt;
| gpu performance      = &lt;br /&gt;
| cpu performance      = &lt;br /&gt;
&lt;br /&gt;
| website              = {{URL|http://docking.cis.udel.edu/}}&lt;br /&gt;
| license              = &lt;br /&gt;
}}&lt;br /&gt;
&lt;br /&gt;
[[File:Docking@Home.gif|thumb|right|300px|The Docking@Home BOINC screensaver, showing a ligand docking simulation in progress. [https://youtu.be/gC_2zu2efY4 Video of the screensaver in motion].]]&lt;br /&gt;
&lt;br /&gt;
&amp;#039;&amp;#039;&amp;#039;Docking@Home&amp;#039;&amp;#039;&amp;#039; (also written &amp;#039;&amp;#039;&amp;#039;Docking@home&amp;#039;&amp;#039;&amp;#039; or &amp;#039;&amp;#039;&amp;#039;D@H&amp;#039;&amp;#039;&amp;#039;) was a [[Volunteer computing|volunteer computing]] project that used the [[BOINC]] (Berkeley Open Infrastructure for Network Computing) platform to study [[wikipedia:Protein–ligand docking|protein-ligand docking]]&amp;amp;nbsp;&amp;amp;mdash; the prediction of how a small molecule ([[wikipedia:Ligand (biochemistry)|ligand]]) binds to a [[wikipedia:Protein|protein]] target. The project was created by computer scientist and computational biologist [[wikipedia:Michela Taufer|Michela Taufer]] and her research group, first at the [[wikipedia:University of Texas at El Paso|University of Texas at El Paso]] (UTEP) and later at the [[wikipedia:University of Delaware|University of Delaware]] (UDel), where it was based for most of its operational life.&amp;lt;ref name=&amp;quot;wikipedia&amp;quot;&amp;gt;{{Cite web |title=Docking@Home |url=https://en.wikipedia.org/wiki/Docking@Home |website=[[wikipedia:Docking@Home|Wikipedia]] |access-date=2026-06-25}}&amp;lt;/ref&amp;gt;&amp;lt;ref name=&amp;quot;boinc-news-moving&amp;quot;&amp;gt;{{Cite web |title=Docking@home is moving from Texas to Delaware |url=https://github.com/BOINC/boinc-site/blob/master/boinc_news.php |website=BOINC project news, via boinc-site repository |access-date=2026-06-25}}&amp;lt;/ref&amp;gt;&lt;br /&gt;
&lt;br /&gt;
Using the [[wikipedia:CHARMM|CHARMM]] (Chemistry at HARvard Macromolecular Mechanics) molecular simulation program, Docking@Home distributed an extensive conformational search of protein-ligand geometries to volunteers&amp;#039; home computers, with the ultimate goal of contributing to the discovery of new [[wikipedia:Pharmaceutical drug|pharmaceutical drugs]].&amp;lt;ref name=&amp;quot;wikipedia&amp;quot;/&amp;gt;&amp;lt;ref name=&amp;quot;udel-about&amp;quot;&amp;gt;{{Cite web |title=About the Docking@Home Project |url=http://docking.cis.udel.edu/about/project/index.html |website=University of Delaware |archive-url=https://web.archive.org/web/20141017051439/http://docking.cis.udel.edu/about/project/news.php |archive-date=2014-10-17}}&amp;lt;/ref&amp;gt; The project was officially retired on May 23, 2014.&amp;lt;ref name=&amp;quot;wikipedia&amp;quot;/&amp;gt;&lt;br /&gt;
&lt;br /&gt;
[[File:Docking@Home.png|thumb|right|300px|The Docking@Home project homepage, University of Delaware]]&lt;br /&gt;
&lt;br /&gt;
== History ==&lt;br /&gt;
&lt;br /&gt;
The project&amp;#039;s origins trace to the [[Global Computing Lab]] (GCLab), a research group led by Michela Taufer that began life at UTEP. Drawing on her earlier experience creating [[Predictor@home]] (the very first BOINC-based project, used to study protein structure prediction), Taufer brought to Docking@Home a similar emphasis on result validation through &amp;#039;&amp;#039;homogeneous redundancy&amp;#039;&amp;#039;&amp;amp;nbsp;&amp;amp;mdash; sending duplicate work units only to numerically identical machines so that results from independent volunteers could be compared bit-for-bit.&amp;lt;ref name=&amp;quot;anderson-history&amp;quot;&amp;gt;{{Cite web |title=A brief history of BOINC |last=Anderson |first=David P. |url=https://continuum-hypothesis.com/boinc_history.php |access-date=2026-06-25}}&amp;lt;/ref&amp;gt;&amp;lt;ref name=&amp;quot;hr-paper&amp;quot;&amp;gt;{{Cite journal |last1=Taufer |first1=M. |last2=Anderson |first2=D. |last3=Cicotti |first3=P. |last4=Brooks III |first4=C. L. |title=Homogeneous Redundancy: a Technique to Ensure Integrity of Molecular Simulation Results Using Public Computing |journal=19th IEEE International Parallel and Distributed Processing Symposium (IPDPS&amp;#039;05), Heterogeneous Computing Workshop |year=2005 |doi=10.1109/IPDPS.2005.247}}&amp;lt;/ref&amp;gt; The project&amp;#039;s first volunteer newsletter was issued in December 2006, with project news posts referencing ongoing operations dating back to at least 2005.&amp;lt;ref name=&amp;quot;docking-news-hiv&amp;quot;&amp;gt;{{Cite web |title=Docking@Home project news |url=http://docking.cis.udel.edu/about/project/news.html |website=University of Delaware |access-date=2026-06-25}}&amp;lt;/ref&amp;gt;&lt;br /&gt;
&lt;br /&gt;
In the fall of 2007, the Global Computing Lab and the Docking@Home project relocated from UTEP to the [[wikipedia:University of Delaware|University of Delaware]].&amp;lt;ref name=&amp;quot;gclab-news&amp;quot;&amp;gt;{{Cite web |title=Global Computing Lab news archive |url=https://www.eecis.udel.edu/~taufer/gcl/news.php |website=University of Delaware |access-date=2026-06-25}}&amp;lt;/ref&amp;gt; The BOINC project news service announced the move to volunteers directly, advising that the server transition would require existing participants to detach and re-attach to the project once it was back online in Delaware.&amp;lt;ref name=&amp;quot;boinc-news-moving&amp;quot;/&amp;gt; The relocated project subsequently launched a refreshed website at the University of Delaware in January 2009.&amp;lt;ref name=&amp;quot;boinc-news-newsite&amp;quot;&amp;gt;{{Cite web |title=The Docking@home project has a spiffy new web site |date=2009-01-14 |url=https://github.com/BOINC/boinc-site/blob/master/boinc_news.php |website=BOINC project news, via boinc-site repository |access-date=2026-06-25}}&amp;lt;/ref&amp;gt;&lt;br /&gt;
&lt;br /&gt;
Throughout its operation the project&amp;#039;s scientific direction was guided by collaborators across several institutions, including [[wikipedia:David P. Anderson|David P. Anderson]] (BOINC&amp;#039;s creator, University of California, Berkeley), [[wikipedia:Charles L. Brooks III|Charles L. Brooks III]] (The Scripps Research Institute), Patricia J. Teller (UTEP), and Roger S. Armen (Thomas Jefferson University).&amp;lt;ref name=&amp;quot;taufer-cv&amp;quot;&amp;gt;{{Cite web |title=Michela Taufer, curriculum vitae |url=https://www.eecis.udel.edu/~taufer/tauferCV.pdf |website=University of Delaware |access-date=2026-06-25}}&amp;lt;/ref&amp;gt; A companion outreach initiative, &amp;#039;&amp;#039;ExSciTecH&amp;#039;&amp;#039; (Expanding Volunteer Computing to Explore Science, Technology, and Health), was developed by the same research group to broaden participation in Docking@Home and related volunteer-computing efforts.&amp;lt;ref name=&amp;quot;exscitech&amp;quot;&amp;gt;{{Cite journal |title=ExSciTecH: Expanding Volunteer Computing to Explore Science, Technology, and Health |year=2012}}&amp;lt;/ref&amp;gt;&lt;br /&gt;
&lt;br /&gt;
=== Retirement ===&lt;br /&gt;
&lt;br /&gt;
On April 7, 2014, the Docking@Home team announced that the project would be retired due to a lack of resources to continue maintaining it.&amp;lt;ref name=&amp;quot;retirement&amp;quot;&amp;gt;{{Cite web |title=Docking@Home is Retiring |date=2014-04-07 |url=https://web.archive.org/web/20141017051439/http://docking.cis.udel.edu/about/project/news.php#285 |website=University of Delaware, via Wayback Machine |archive-url=https://web.archive.org/web/20141017051439/http://docking.cis.udel.edu/about/project/news.php#285 |archive-date=2014-10-17 |access-date=2014-06-15}}&amp;lt;/ref&amp;gt; New jobs stopped being distributed on April 30, 2014, and the server stopped accepting results entirely on May 23, 2014, the date generally cited as the project&amp;#039;s official retirement.&amp;lt;ref name=&amp;quot;wikipedia&amp;quot;/&amp;gt;&amp;lt;ref name=&amp;quot;retirement&amp;quot;/&amp;gt;&lt;br /&gt;
&lt;br /&gt;
Over its roughly nine years of operation, Docking@Home had attracted 98,512 volunteers contributing computing power from 264,535 distinct hosts.&amp;lt;ref name=&amp;quot;retirement&amp;quot;/&amp;gt; The project granted a cumulative total of 5,422,290,917 BOINC credits, corresponding to an estimated 159,398,584 volunteer computing hours, or approximately 18,196 CPU-years of donated computation.&amp;lt;ref name=&amp;quot;retirement&amp;quot;/&amp;gt; The team made the project&amp;#039;s full results dataset publicly available beginning in January 2014, ahead of the shutdown, and encouraged remaining volunteers to redirect their computers to other active volunteer computing projects.&amp;lt;ref name=&amp;quot;retirement&amp;quot;/&amp;gt;&lt;br /&gt;
&lt;br /&gt;
== Scientific goals and methods ==&lt;br /&gt;
&lt;br /&gt;
The immediate scientific aim of Docking@Home was to refine a docking methodology based on CHARMM, which the project&amp;#039;s developers considered one of the most accurate available methods for docking a flexible ligand against a rigid protein receptor.&amp;lt;ref name=&amp;quot;udel-about&amp;quot;/&amp;gt; A secondary, longer-term goal was to apply these refined docking methods to specific biomedical problems of interest, including targets related to [[wikipedia:HIV|HIV]].&amp;lt;ref name=&amp;quot;udel-about&amp;quot;/&amp;gt;&amp;lt;ref name=&amp;quot;docking-news-hiv&amp;quot;/&amp;gt;&lt;br /&gt;
&lt;br /&gt;
=== Conformational search and clustering ===&lt;br /&gt;
&lt;br /&gt;
[[File:Docking.jpg|thumb|right|300px|A small-molecule ligand (sticks) positioned within the binding pocket of a protein receptor (surface), the kind of geometry Docking@Home&amp;#039;s volunteers searched for.]]&lt;br /&gt;
&lt;br /&gt;
Each docking calculation explores an enormous space of possible ligand positions, orientations, and internal conformations relative to a target protein&amp;#039;s binding site. For a flexible ligand with &amp;lt;math&amp;gt;n&amp;lt;/math&amp;gt; rotatable internal bonds, combined with the six degrees of freedom describing its rigid-body position and orientation relative to the receptor, the size of the conformational space that must be sampled grows roughly as&lt;br /&gt;
&lt;br /&gt;
&amp;lt;math&amp;gt;N \approx \prod_{i=1}^{n} \frac{2\pi}{\Delta\theta_i} \times V_{\text{site}}&amp;lt;/math&amp;gt;&lt;br /&gt;
&lt;br /&gt;
where &amp;lt;math&amp;gt;\Delta\theta_i&amp;lt;/math&amp;gt; is the angular sampling resolution for the &amp;lt;math&amp;gt;i&amp;lt;/math&amp;gt;-th rotatable bond and &amp;lt;math&amp;gt;V_{\text{site}}&amp;lt;/math&amp;gt; represents the translational and rotational search volume of the binding site. This combinatorial growth is the basic reason docking benefits so strongly from being distributed across thousands of independent volunteer computers: each host can search a different region of the space in parallel, with results pooled afterward. Volunteers&amp;#039; computers performed [[wikipedia:Molecular dynamics|molecular dynamics]]-based docking runs that sampled this conformational space, generating large sets of candidate ligand geometries that needed to be sorted into clusters of similar, low-energy poses before a &amp;quot;winning&amp;quot; (near-native) conformation could be identified.&amp;lt;ref name=&amp;quot;estrada2010&amp;quot;&amp;gt;{{Cite journal |last1=Estrada |first1=Trilce |last2=Armen |first2=Roger |last3=Taufer |first3=Michela |title=Automatic selection of near-native protein-ligand conformations using a hierarchical clustering and volunteer computing |url=http://portal.acm.org/citation.cfm?doid=1854776.1854807 |journal=Proceedings of the First ACM International Conference on Bioinformatics and Computational Biology |year=2010 |doi=10.1145/1854776.1854807}}&amp;lt;/ref&amp;gt;&lt;br /&gt;
&lt;br /&gt;
As the project matured, its computer-science contributions increasingly focused on how to perform this clustering efficiently at scale. Researchers affiliated with the project, in particular Trilce Estrada and Boyu Zhang working with Taufer, developed [[wikipedia:MapReduce|MapReduce]]-based methods for classifying protein-ligand binding geometries and for capturing key scientific properties from the resulting datasets without having to physically move very large volumes of distributed data.&amp;lt;ref name=&amp;quot;estrada2012&amp;quot;&amp;gt;{{Cite journal |last1=Estrada |first1=T. |last2=Zhang |first2=B. |last3=Cicotti |first3=P. |last4=Armen |first4=R.S. |last5=Taufer |first5=M. |title=A scalable and accurate method for classifying protein-ligand binding geometries using a MapReduce approach |url=https://linkinghub.elsevier.com/retrieve/pii/S0010482512000807 |journal=Computers in Biology and Medicine |year=2012 |doi=10.1016/j.compbiomed.2012.05.001}}&amp;lt;/ref&amp;gt;&amp;lt;ref name=&amp;quot;zhang2013&amp;quot;&amp;gt;{{Cite journal |last1=Zhang |first1=Boyu |last2=Estrada |first2=Trilce |last3=Cicotti |first3=Pietro |last4=Taufer |first4=Michela |title=On Efficiently Capturing Scientific Properties in Distributed Big Data without Moving the Data: A Case Study in Distributed Structural Biology Using MapReduce |url=http://ieeexplore.ieee.org/document/6755206/ |journal=2013 IEEE 16th International Conference on Computational Science and Engineering (CSE) |year=2013 |doi=10.1109/CSE.2013.28}}&amp;lt;/ref&amp;gt; Later work extended this clustering approach so it could run efficiently on large supercomputing systems, enabling scalable and accurate classification of the very large pools of ligand geometries the project&amp;#039;s volunteers had generated.&amp;lt;ref name=&amp;quot;zhang2017&amp;quot;&amp;gt;{{Cite journal |last1=Zhang |first1=Boyu |last2=Estrada |first2=Trilce |last3=Cicotti |first3=Pietro |last4=Balaji |first4=Pavan |last5=Taufer |first5=Michela |title=Enabling scalable and accurate clustering of distributed ligand geometries on supercomputers |url=https://www.sciencedirect.com/science/article/pii/S0167819117300261 |journal=Parallel Computing |year=2017 |doi=10.1016/j.parco.2017.02.005}}&amp;lt;/ref&amp;gt;&lt;br /&gt;
&lt;br /&gt;
=== Result validation ===&lt;br /&gt;
&lt;br /&gt;
Like Predictor@home before it, Docking@Home relied on homogeneous redundancy to validate the numerically sensitive results returned by participants&amp;#039; machines, sending duplicate copies of a given work unit only to computers of matching architecture so that outputs could be compared for exact agreement rather than approximate similarity.&amp;lt;ref name=&amp;quot;hr-paper&amp;quot;/&amp;gt;&amp;lt;ref name=&amp;quot;anderson-history&amp;quot;/&amp;gt; The project&amp;#039;s developers also built dedicated tools, such as the EmBOINC emulator, to study and improve how BOINC scheduling policies affected the throughput and reliability of volunteer projects like Docking@Home.&amp;lt;ref name=&amp;quot;estrada2009-jgc&amp;quot;&amp;gt;{{Cite journal |last1=Estrada |first1=Trilce |last2=Taufer |first2=Michela |last3=Anderson |first3=David P. |title=Performance Prediction and Analysis of BOINC Projects: An Empirical Study with EmBOINC |url=http://link.springer.com/10.1007/s10723-009-9126-3 |journal=Journal of Grid Computing |year=2009 |doi=10.1007/s10723-009-9126-3}}&amp;lt;/ref&amp;gt;&amp;lt;ref name=&amp;quot;estrada2009-ipdps&amp;quot;&amp;gt;{{Cite journal |last1=Estrada |first1=Trilce |last2=Taufer |first2=Michela |last3=Reed |first3=Kevin |last4=Anderson |first4=David P. |title=EmBOINC: An emulator for performance analysis of BOINC projects |url=http://ieeexplore.ieee.org/document/5161135/ |journal=Distributed Processing (IPDPS) |year=2009 |doi=10.1109/IPDPS.2009.5161135}}&amp;lt;/ref&amp;gt;&lt;br /&gt;
&lt;br /&gt;
== Community ==&lt;br /&gt;
&lt;br /&gt;
Docking@Home built an active volunteer community supported by project message boards and a small team of forum moderators.&amp;lt;ref name=&amp;quot;docking-news-moderator&amp;quot;&amp;gt;{{Cite web |title=Docking@Home project news (forum moderation announcement) |url=http://docking.cis.udel.edu/about/project/news.html |website=University of Delaware |access-date=2026-06-25}}&amp;lt;/ref&amp;gt; The project received attention in the general press: in June 2009, &amp;#039;&amp;#039;Newswise&amp;#039;&amp;#039; published a feature encouraging computer owners to donate idle processing time to Docking@Home and similar disease-research projects.&amp;lt;ref name=&amp;quot;newswise&amp;quot;&amp;gt;{{Cite web |title=Computer Idle? Now You Can Donate Its Time to Find a Cure for Major Diseases |date=2009-06-16 |url=http://www.newswise.com/articles/view/553414/ |website=Newswise |access-date=2009-07-27}}&amp;lt;/ref&amp;gt;&lt;br /&gt;
&lt;br /&gt;
The project&amp;#039;s research team also studied the demographics of its own volunteer base. A 2013 study co-authored by Trilce Estrada and Michela Taufer specifically benchmarked gender differences among participants in volunteer computing projects, using Docking@Home as a case study.&amp;lt;ref name=&amp;quot;estrada2013-gender&amp;quot;&amp;gt;{{Cite journal |last1=Estrada |first1=Trilce |last2=Pusecker |first2=Kathleen L. |last3=Torres |first3=Manuel R. |last4=Cohoon |first4=Joanne |last5=Taufer |first5=Michela |title=Benchmarking Gender Differences in Volunteer Computing Projects |url=http://ieeexplore.ieee.org/document/6683926/ |journal=2013 IEEE 9th International Conference on eScience (eScience) |year=2013 |doi=10.1109/eScience.2013.29}}&amp;lt;/ref&amp;gt;&lt;br /&gt;
&lt;br /&gt;
== Scientific publications ==&lt;br /&gt;
&lt;br /&gt;
The following is a list of peer-reviewed papers and other scientific publications produced by the Docking@Home research team, as catalogued on the official [https://boinc.berkeley.edu/pubs.php BOINC Publications by Project] page.&amp;lt;ref name=&amp;quot;boinc-pubs&amp;quot;&amp;gt;{{Cite web |title=Publications by BOINC Projects |url=https://boinc.berkeley.edu/pubs.php |website=BOINC |access-date=2026-06-25}}&amp;lt;/ref&amp;gt;&lt;br /&gt;
&lt;br /&gt;
# {{Cite journal |last1=Zhang |first1=Boyu |last2=Estrada |first2=Trilce |last3=Cicotti |first3=Pietro |last4=Balaji |first4=Pavan |last5=Taufer |first5=Michela |title=Enabling scalable and accurate clustering of distributed ligand geometries on supercomputers |url=https://www.sciencedirect.com/science/article/pii/S0167819117300261 |journal=Parallel Computing |year=2017 |doi=10.1016/j.parco.2017.02.005}}&lt;br /&gt;
# {{Cite journal |last1=Zhang |first1=Boyu |last2=Estrada |first2=Trilce |last3=Cicotti |first3=Pietro |last4=Taufer |first4=Michela |title=On Efficiently Capturing Scientific Properties in Distributed Big Data without Moving the Data: A Case Study in Distributed Structural Biology Using MapReduce |url=http://ieeexplore.ieee.org/document/6755206/ |journal=2013 IEEE 16th International Conference on Computational Science and Engineering (CSE) |year=2013 |doi=10.1109/CSE.2013.28}}&lt;br /&gt;
# {{Cite journal |last1=Estrada |first1=Trilce |last2=Pusecker |first2=Kathleen L. |last3=Torres |first3=Manuel R. |last4=Cohoon |first4=Joanne |last5=Taufer |first5=Michela |title=Benchmarking Gender Differences in Volunteer Computing Projects |url=http://ieeexplore.ieee.org/document/6683926/ |journal=2013 IEEE 9th International Conference on eScience (eScience) |year=2013 |doi=10.1109/eScience.2013.29}}&lt;br /&gt;
# {{Cite journal |title=ExSciTecH: Expanding Volunteer Computing to Explore Science, Technology, and Health |url=https://www.slideshare.net/taufermichela/exscitech-expanding-volunteer-computing-to-explore-science-technology-and-health |year=2012}}&lt;br /&gt;
# {{Cite journal |last1=Estrada |first1=T. |last2=Zhang |first2=B. |last3=Cicotti |first3=P. |last4=Armen |first4=R.S. |last5=Taufer |first5=M. |title=A scalable and accurate method for classifying protein-ligand binding geometries using a MapReduce approach |url=https://linkinghub.elsevier.com/retrieve/pii/S0010482512000807 |journal=Computers in Biology and Medicine |year=2012 |doi=10.1016/j.compbiomed.2012.05.001}}&lt;br /&gt;
# {{Cite journal |last1=Estrada |first1=Trilce |last2=Zhang |first2=Boyu |last3=Taufer |first3=Michela |last4=Cicotti |first4=Pietro |last5=Armen |first5=Roger |title=Reengineering High-throughput Molecular Datasets for Scalable Clustering Using MapReduce |url=http://ieeexplore.ieee.org/document/6332193/ |journal=2012 IEEE 14th Int&amp;#039;l Conf. on High Performance Computing and Communication (HPCC) &amp;amp;amp; 2012 IEEE 9th Int&amp;#039;l Conf. on Embedded Software and Systems (ICESS) |year=2012 |doi=10.1109/HPCC.2012.54}}&lt;br /&gt;
# {{Cite journal |last1=Rahaman |first1=Obaidur |last2=Estrada |first2=Trilce P. |last3=Doren |first3=Douglas J. |last4=Taufer |first4=Michela |last5=Brooks |first5=Charles L. |last6=Armen |first6=Roger S. |title=Evaluation of Several Two-Step Scoring Functions Based on Linear Interaction Energy, Effective Ligand Size, and Empirical Pair Potentials for Prediction of Protein-Ligand Binding Geometry and Free Energy |url=https://pubs.acs.org/doi/10.1021/ci1003009 |journal=Journal of Chemical Information and Modeling |year=2011 |doi=10.1021/ci1003009}}&lt;br /&gt;
# {{Cite journal |last1=Estrada |first1=Trilce |last2=Taufer |first2=Michela |title=Providing Quality of Science in Volunteer Computing |url=http://ieeexplore.ieee.org/document/6062978/ |journal=Communication (HPCC) |year=2011 |doi=10.1109/HPCC.2011.19}}&lt;br /&gt;
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# {{Cite journal |last1=Taufer |first1=M. |last2=Armen |first2=R. |last3=Chen |first3=Jianhan |last4=Teller |first4=P. |last5=Brooks |first5=C. |title=Computational multiscale modeling in protein-ligand docking |url=http://ieeexplore.ieee.org/document/4809862/ |journal=IEEE Engineering in Medicine and Biology Magazine |year=2009 |doi=10.1109/MEMB.2009.931789}}&lt;br /&gt;
# {{Cite journal |last1=Atlas |first1=James |last2=Estrada |first2=Trilce |last3=Decker |first3=Keith |last4=Taufer |first4=Michela |title=Balancing Scientist Needs and Volunteer Preferences in Volunteer Computing Using Constraint Optimization |url=https://link.springer.com/10.1007/978-3-642-01970-8_15 |journal=Computational Science – ICCS 2009 |year=2009}}&lt;br /&gt;
# {{Cite journal |last1=Estrada |first1=Trilce |last2=Taufer |first2=Michela |last3=Anderson |first3=David P. |title=Performance Prediction and Analysis of BOINC Projects: An Empirical Study with EmBOINC |url=http://link.springer.com/10.1007/s10723-009-9126-3 |journal=Journal of Grid Computing |year=2009 |doi=10.1007/s10723-009-9126-3}}&lt;br /&gt;
# {{Cite journal |last1=Estrada |first1=Trilce |last2=Taufer |first2=Michela |last3=Reed |first3=Kevin |last4=Anderson |first4=David P. |title=EmBOINC: An emulator for performance analysis of BOINC projects |url=http://ieeexplore.ieee.org/document/5161135/ |journal=Distributed Processing (IPDPS) |year=2009 |doi=10.1109/IPDPS.2009.5161135}}&lt;br /&gt;
# {{Cite journal |last1=Estrada |first1=Trilce |last2=Taufer |first2=Michela |last3=Reed |first3=Kevin |title=Modeling Job Lifespan Delays in Volunteer Computing Projects |url=http://ieeexplore.ieee.org/document/5071889/ |journal=2009 9th IEEE/ACM International Symposium on Cluster Computing and the Grid |year=2009 |doi=10.1109/CCGRID.2009.69}}&lt;br /&gt;
# {{Cite journal |last1=Estrada |first1=Trilce |last2=Fuentes |first2=Olac |last3=Taufer |first3=Michela |title=A distributed evolutionary method to design scheduling policies for volunteer computing |url=http://portal.acm.org/citation.cfm?doid=1366230.1366282 |journal=the 2008 conference |year=2008 |doi=10.1145/1366230.1366282}}&lt;br /&gt;
# {{Cite journal |last1=Lopez |first1=Guillermo A. |last2=Taufer |first2=Michela |last3=Teller |first3=Patricia J. |title=Evaluation of IEEE 754 floating-point arithmetic compliance across a wide range of heterogeneous computers |url=http://portal.acm.org/citation.cfm?doid=1347787.1347793 |journal=the 2007 conference |year=2007 |doi=10.1145/1347787.1347793}}&lt;br /&gt;
# {{Cite journal |last1=Taufer |first1=M. |last2=Kerstens |first2=A. |last3=Estrada |first3=T. P. |last4=Flores |first4=D. A. |last5=Zamudio |first5=R. |last6=Teller |first6=P. J. |last7=Armen |first7=R. |last8=Brooks |first8=C. L. |title=Moving Volunteer Computing towards Knowledge-Constructed, Dynamically-Adaptive Modeling and Scheduling |url=http://ieeexplore.ieee.org/document/4228396/ |journal=2007 IEEE International Parallel and Distributed Processing Symposium |year=2007 |doi=10.1109/IPDPS.2007.370668}}&lt;br /&gt;
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# {{Cite journal |last1=Estrada |first1=Trilce |last2=Flores |first2=David A. |last3=Taufer |first3=Michela |last4=Teller |first4=Patricia J. |last5=Kerstens |first5=Andre |last6=Anderson |first6=David P. |title=The Effectiveness of Threshold-Based Scheduling Policies in BOINC Projects |url=http://ieeexplore.ieee.org/document/4031061/ |journal=2006 Second IEEE International Conference on e-Science and Grid Computing |year=2006 |doi=10.1109/E-SCIENCE.2006.261172}}&lt;br /&gt;
&lt;br /&gt;
== References ==&lt;br /&gt;
&lt;br /&gt;
{{Reflist}}&lt;br /&gt;
&lt;br /&gt;
== See also ==&lt;br /&gt;
&lt;br /&gt;
* [[BOINC]]&lt;br /&gt;
* [[Predictor@home]]&lt;br /&gt;
* [[World Community Grid]]&lt;br /&gt;
* [[wikipedia:Volunteer computing|Volunteer computing]]&lt;br /&gt;
* [[wikipedia:Protein–ligand docking|Protein-ligand docking]]&lt;br /&gt;
* [[wikipedia:CHARMM|CHARMM]]&lt;br /&gt;
&lt;br /&gt;
[[Category:BOINC projects]]&lt;br /&gt;
[[Category:Completed BOINC projects]]&lt;br /&gt;
[[Category:Biochemistry software]]&lt;br /&gt;
[[Category:Drug discovery]]&lt;/div&gt;</summary>
		<author><name>Al Piskun</name></author>
	</entry>
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