Companies use specialized testing laboratories to perform the tests, where the capacity of the test stations is limited. This is a major restriction for reliability tests. Different testing strategies will vary in cost and time, so an optimum strategy for the reliability test would be desirable, to obtain the list expensive and fastest results. In this presentation, findings and summary are presented for the optimum testing strategy determination, assuming components under consideration are mechanical and non-repairable.
The Grand Canyon presents a myriad of photographic opportunities for the amateur photo enthusiast. Moments turn into memories. Elements turn into easels. And novelty turns into nostalgia. All in a series of tiny vignettes, waiting to be shared.
Don’t let your joy fade into oblivion. Keep it alive by striking a pose and passing it along. We handpicked a few Instagram pics that will have You wanting to visit the Grand Canyon just to STRIKE a POSE!
Deformable Part Models are Convolutional Neural NetworksWei Yang
Girshick, Ross, et al. "Deformable part models are convolutional neural networks." Proceedings of the IEEE Conference on Computer Vision and Pattern Recognition. 2015.
Companies use specialized testing laboratories to perform the tests, where the capacity of the test stations is limited. This is a major restriction for reliability tests. Different testing strategies will vary in cost and time, so an optimum strategy for the reliability test would be desirable, to obtain the list expensive and fastest results. In this presentation, findings and summary are presented for the optimum testing strategy determination, assuming components under consideration are mechanical and non-repairable.
The Grand Canyon presents a myriad of photographic opportunities for the amateur photo enthusiast. Moments turn into memories. Elements turn into easels. And novelty turns into nostalgia. All in a series of tiny vignettes, waiting to be shared.
Don’t let your joy fade into oblivion. Keep it alive by striking a pose and passing it along. We handpicked a few Instagram pics that will have You wanting to visit the Grand Canyon just to STRIKE a POSE!
Deformable Part Models are Convolutional Neural NetworksWei Yang
Girshick, Ross, et al. "Deformable part models are convolutional neural networks." Proceedings of the IEEE Conference on Computer Vision and Pattern Recognition. 2015.
Pose Method clinic held at CrossFit Ferus in Fayetteville, NC. Covers running form and technique from an efficiency and injury prevention standpoint. Programming for marathon training and interval sessions described.
Estimating Human Pose from Occluded Images (ACCV 2009)Jia-Bin Huang
We address the problem of recovering 3D human pose from single 2D images, in which the pose estimation problem is formulated as a direct nonlinear regression from image observation to 3D joint positions. One key issue that has not been addressed in the literature is how to estimate 3D pose when humans in the scenes are partially or heavily occluded. When occlusions occur, features extracted from image observations (e.g., silhouettes-based shape features, histogram of oriented gradient, etc.) are seriously corrupted, and consequently the regressor (trained on un-occluded images) is unable to estimate pose states correctly. In this paper, we present a method that is capable of handling occlusions using sparse signal representations, in which each test sample is represented as a compact linear combination of training samples. The sparsest solution can then be efficiently obtained by solving a convex optimization problem with certain norms (such as l1-norm). The corrupted test image can be recovered with a sparse linear combination of un-occluded training images which can then be used for estimating human pose correctly (as if no occlusions exist). We also show that the proposed approach implicitly performs relevant feature selection with un-occluded test images. Experimental results on synthetic and real data sets bear out our theory that with sparse representation 3D human pose can be robustly estimated when humans are partially or heavily occluded in the scenes.
Lecture given by Ed Griffen UKQSAR meeting Sept 2017. Covers material from work in our paper http://pubs.acs.org/doi/10.1021/acs.jmedchem.7b00935 background discussed in https://www.linkedin.com/pulse/first-draft-medicinal-chemistry-admet-encyclopedia-ed-griffen/
Pose Method clinic held at CrossFit Ferus in Fayetteville, NC. Covers running form and technique from an efficiency and injury prevention standpoint. Programming for marathon training and interval sessions described.
Estimating Human Pose from Occluded Images (ACCV 2009)Jia-Bin Huang
We address the problem of recovering 3D human pose from single 2D images, in which the pose estimation problem is formulated as a direct nonlinear regression from image observation to 3D joint positions. One key issue that has not been addressed in the literature is how to estimate 3D pose when humans in the scenes are partially or heavily occluded. When occlusions occur, features extracted from image observations (e.g., silhouettes-based shape features, histogram of oriented gradient, etc.) are seriously corrupted, and consequently the regressor (trained on un-occluded images) is unable to estimate pose states correctly. In this paper, we present a method that is capable of handling occlusions using sparse signal representations, in which each test sample is represented as a compact linear combination of training samples. The sparsest solution can then be efficiently obtained by solving a convex optimization problem with certain norms (such as l1-norm). The corrupted test image can be recovered with a sparse linear combination of un-occluded training images which can then be used for estimating human pose correctly (as if no occlusions exist). We also show that the proposed approach implicitly performs relevant feature selection with un-occluded test images. Experimental results on synthetic and real data sets bear out our theory that with sparse representation 3D human pose can be robustly estimated when humans are partially or heavily occluded in the scenes.
Lecture given by Ed Griffen UKQSAR meeting Sept 2017. Covers material from work in our paper http://pubs.acs.org/doi/10.1021/acs.jmedchem.7b00935 background discussed in https://www.linkedin.com/pulse/first-draft-medicinal-chemistry-admet-encyclopedia-ed-griffen/
Apache Spark - Basics of RDD | Big Data Hadoop Spark Tutorial | CloudxLabCloudxLab
Big Data with Hadoop & Spark Training: http://bit.ly/2L4rPmM
This CloudxLab Basics of RDD tutorial helps you to understand Basics of RDD in detail. Below are the topics covered in this tutorial:
1) What is RDD - Resilient Distributed Datasets
2) Creating RDD in Scala
3) RDD Operations - Transformations & Actions
4) RDD Transformations - map() & filter()
5) RDD Actions - take() & saveAsTextFile()
6) Lazy Evaluation & Instant Evaluation
7) Lineage Graph
8) flatMap and Union
9) Scala Transformations - Union
10) Scala Actions - saveAsTextFile(), collect(), take() and count()
11) More Actions - reduce()
12) Can We Use reduce() for Computing Average?
13) Solving Problems with Spark
14) Compute Average and Standard Deviation with Spark
15) Pick Random Samples From a Dataset using Spark
Christoph Koch is a professor of Computer Science at EPFL, specializing in data management. Until 2010, he was an Associate Professor in the Department of Computer Science at Cornell University. Previously to this, from 2005 to 2007, he was an Associate Professor of Computer Science at Saarland University. Earlier, he obtained his PhD in Artificial Intelligence from TU Vienna and CERN (2001), was a postdoctoral researcher at TU Vienna and the University of Edinburgh (2001-2003), and an assistant professor at TU Vienna (2003-2005). He has won Best Paper Awards at PODS 2002, ICALP 2005, and SIGMOD 2011, an Outrageous Ideas and Vision Paper Award at CIDR 2013, a Google Research Award (in 2009), and an ERC Grant (in 2011). He is a PI of the FET Flagship Human Brain Project and of NCCR MARVEL, a new Swiss national research center for materials research. He (co-)chaired the program committees of DBPL 2005, WebDB 2008, ICDE 2011, VLDB 2013, and was PC vice-chair of ICDE 2008 and ICDE 2009. He has served on the editorial board of ACM Transactions on Internet Technology and as Editor-in-Chief of PVLDB.
Connect With STEM Learning Report (2015-2016)David Thompson
Connect With STEM harnessed Connectors, individuals with diverse and vibrant networks, to bring STEM fields directly to our partner schools.
We formally shuttered the Connect With STEM experiment in early 2019. We documented our learning in the attached report that describes our experience in building and running Connect With STEM between 2015 and 2016.
Five Things to Know about Networks Within FirmsDavid Thompson
We pulled together five things we think everyone should know about networks within firms. For more background on each point, have a look here - http://bit.ly/2sAopzF
Our mission at CwS, is to increase both the visibility of a variety of STEM careers and the diverse types of people doing those jobs in a way that doesn’t place additional burden on already strained educators. In doing this, we hope to introduce students to professions that they can see themselves undertaking in the future. It is not that we think everyone should be a scientist. Rather, we think everyone should be able to see himself or herself as a scientist or working in the STEM fields.
This presentation was given in Phoenix, AZ on January 23rd 2016 as part of the 21st Century STEM: Integrate to Innovate conference.
Some complementary thoughts to accompany a recent Drug Discov. Today paper (http://goo.gl/SolB6Q) on the positioning of crowdsourcing, and the need to ask the right crowd, the right questions. Presented at the 125th Annual Drug, Chemical and Associated Technologies (DCAT) Meeting in NYC, NY March 18th 2015
Some thoughts on the link between engaging at scale and gaming. Presented at the 2nd Annual Enterprise Gamification Forum in NYC, NY September 30th 2014
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Redressing the Baseline: Exploit vs. ExploreDavid Thompson
My presentation exploring the individual and organizational tensions at play, at work. "Redressing the Baseline: Exploit vs. Explore" in NYC, NY May 8th 2014
My presentation with Amy Fry on Wicked Problems, Digital, and Creativity - Change Management 2.0 - at the "Public Relations Society of America International Conference" in Philadelphia, PA October 27th 2013
A presentation I made at the FutureWork Institute "Emerging Majorities: Workplace & Marketplace Innovations" meeting in New York City, on June 11th 2013
A slightly modified version of the presentation Christopher Tan and I made at the Social Media, Mobile, and Gaming for Pharma. meeting in New York City, on December 11th 2012
Crowd computing: All your base are belong to usDavid Thompson
Results from the Boehringer Ingelheim Pharmacueticals, Inc. 'Predicting a biological response' Kaggle competition. The central thesis is that a lot of problems can be framed with gaming elements, lowering the barrier to participation, and increasing engagement. Presented at the Bio-IT Cloud Summit, Data-focused Cloud Applications session, Sept. 12-13, Hotel Kabuki, San Francisco, CA
Competitive data science: A tale of two web servicesDavid Thompson
Initial results from the Boehringer Ingelheim Pharmacueticals, Inc. 'Predicting a biological response' Kaggle competition. Presented at the Fall ACS 2012 #CINF session "When Chemists and Computers Collide: Putting Cheminformatics in the Hands of Medicinal Chemists"
An update of the work of the U.S. Social Media Advisory Committee at Boehringer Ingelheim Pharmaceuticals, Inc. This was presented at the Social Media for Pharma. conference in Philadelphia, May 23rd 2012
What happens once you’ve taken the pulse of your employee population? This case study demonstrates some of our activities following a U.S. Employee Engagement survey in 2010 - and how those activities generated real benefits both to the organization and the employees involved. This was presented at the tri-state Society for Human Resource Management conference in Springfield, April 27th 2012
Diversity 2.0 - The Diversity and Inclusion Social Media RevolutionDavid Thompson
With the inexorable growth of social media technologies, the global lexicon across cultures, generations, and professional industries has changed—permanently. In this webinar, Tanya Odom and David Thompson described core elements of social media, and how diversity and inclusion (d&i) practitioners can use these tools to complement their d&I activities. This was presented at a Linkage, Inc. webinar, March 16th 2012
Internal Social Media: Weaving the threads togetherDavid Thompson
Brief overview of the work of the U.S. Social Media Advisory Committee at Boehringer Ingelheim Pharmaceuticals, Inc. This was presented at the Social Media for Pharm conference in New York City, December 7th 2011
How to Make a Field invisible in Odoo 17Celine George
It is possible to hide or invisible some fields in odoo. Commonly using “invisible” attribute in the field definition to invisible the fields. This slide will show how to make a field invisible in odoo 17.
Francesca Gottschalk - How can education support child empowerment.pptxEduSkills OECD
Francesca Gottschalk from the OECD’s Centre for Educational Research and Innovation presents at the Ask an Expert Webinar: How can education support child empowerment?
Macroeconomics- Movie Location
This will be used as part of your Personal Professional Portfolio once graded.
Objective:
Prepare a presentation or a paper using research, basic comparative analysis, data organization and application of economic information. You will make an informed assessment of an economic climate outside of the United States to accomplish an entertainment industry objective.
Synthetic Fiber Construction in lab .pptxPavel ( NSTU)
Synthetic fiber production is a fascinating and complex field that blends chemistry, engineering, and environmental science. By understanding these aspects, students can gain a comprehensive view of synthetic fiber production, its impact on society and the environment, and the potential for future innovations. Synthetic fibers play a crucial role in modern society, impacting various aspects of daily life, industry, and the environment. ynthetic fibers are integral to modern life, offering a range of benefits from cost-effectiveness and versatility to innovative applications and performance characteristics. While they pose environmental challenges, ongoing research and development aim to create more sustainable and eco-friendly alternatives. Understanding the importance of synthetic fibers helps in appreciating their role in the economy, industry, and daily life, while also emphasizing the need for sustainable practices and innovation.
The French Revolution, which began in 1789, was a period of radical social and political upheaval in France. It marked the decline of absolute monarchies, the rise of secular and democratic republics, and the eventual rise of Napoleon Bonaparte. This revolutionary period is crucial in understanding the transition from feudalism to modernity in Europe.
For more information, visit-www.vavaclasses.com
A Strategic Approach: GenAI in EducationPeter Windle
Artificial Intelligence (AI) technologies such as Generative AI, Image Generators and Large Language Models have had a dramatic impact on teaching, learning and assessment over the past 18 months. The most immediate threat AI posed was to Academic Integrity with Higher Education Institutes (HEIs) focusing their efforts on combating the use of GenAI in assessment. Guidelines were developed for staff and students, policies put in place too. Innovative educators have forged paths in the use of Generative AI for teaching, learning and assessments leading to pockets of transformation springing up across HEIs, often with little or no top-down guidance, support or direction.
This Gasta posits a strategic approach to integrating AI into HEIs to prepare staff, students and the curriculum for an evolving world and workplace. We will highlight the advantages of working with these technologies beyond the realm of teaching, learning and assessment by considering prompt engineering skills, industry impact, curriculum changes, and the need for staff upskilling. In contrast, not engaging strategically with Generative AI poses risks, including falling behind peers, missed opportunities and failing to ensure our graduates remain employable. The rapid evolution of AI technologies necessitates a proactive and strategic approach if we are to remain relevant.
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This slides describes the basic concepts of ICT, basics of Email, Emerging Technology and Digital Initiatives in Education. This presentations aligns with the UGC Paper I syllabus.
The Roman Empire A Historical Colossus.pdfkaushalkr1407
The Roman Empire, a vast and enduring power, stands as one of history's most remarkable civilizations, leaving an indelible imprint on the world. It emerged from the Roman Republic, transitioning into an imperial powerhouse under the leadership of Augustus Caesar in 27 BCE. This transformation marked the beginning of an era defined by unprecedented territorial expansion, architectural marvels, and profound cultural influence.
The empire's roots lie in the city of Rome, founded, according to legend, by Romulus in 753 BCE. Over centuries, Rome evolved from a small settlement to a formidable republic, characterized by a complex political system with elected officials and checks on power. However, internal strife, class conflicts, and military ambitions paved the way for the end of the Republic. Julius Caesar’s dictatorship and subsequent assassination in 44 BCE created a power vacuum, leading to a civil war. Octavian, later Augustus, emerged victorious, heralding the Roman Empire’s birth.
Under Augustus, the empire experienced the Pax Romana, a 200-year period of relative peace and stability. Augustus reformed the military, established efficient administrative systems, and initiated grand construction projects. The empire's borders expanded, encompassing territories from Britain to Egypt and from Spain to the Euphrates. Roman legions, renowned for their discipline and engineering prowess, secured and maintained these vast territories, building roads, fortifications, and cities that facilitated control and integration.
The Roman Empire’s society was hierarchical, with a rigid class system. At the top were the patricians, wealthy elites who held significant political power. Below them were the plebeians, free citizens with limited political influence, and the vast numbers of slaves who formed the backbone of the economy. The family unit was central, governed by the paterfamilias, the male head who held absolute authority.
Culturally, the Romans were eclectic, absorbing and adapting elements from the civilizations they encountered, particularly the Greeks. Roman art, literature, and philosophy reflected this synthesis, creating a rich cultural tapestry. Latin, the Roman language, became the lingua franca of the Western world, influencing numerous modern languages.
Roman architecture and engineering achievements were monumental. They perfected the arch, vault, and dome, constructing enduring structures like the Colosseum, Pantheon, and aqueducts. These engineering marvels not only showcased Roman ingenuity but also served practical purposes, from public entertainment to water supply.
Palestine last event orientationfvgnh .pptxRaedMohamed3
An EFL lesson about the current events in Palestine. It is intended to be for intermediate students who wish to increase their listening skills through a short lesson in power point.
Docking Pose Assessment: The importance of keeping your GARD up
1. Abcd
Docking Pose Assessment:
The importance of keeping your GARD up
David C. Thompson
J. Christian Baber[a]
Jason B. Cross[b, c]
[a] Wyeth Research, Chemical Sciences, Cambridge, MA
[b] Wyeth Research, Chemical Sciences, Collegeville, PA
[c] Cubist Pharmaceuticals, Inc. Lexington, MA
2. The Why Abcd
• Large-scale docking evaluation study[1]
— Glide, DOCK6, PhDOCK, SurFlex, FlexX, and ICM
— Cognate ligand docking
— Virtual Screening
• Project aims:
— Assess our computational needs: Right tools for the job?
— Assess and revise best practices
[1] J. B. Cross et al., J. Chem. Inf. Model. (In press) The Why
3. How do we assess a docking program’s ability
to regenerate a known binding mode?
Abcd
Measures of Accuracy: RMSD
Pose # Score RMSD Top scoring
1 -72.0 1.9 pose
2 -56.0 2.3
3 -24.0 1.8 Best RMSD
4 -9.00 2.7
… … …
• We dock the native ligand back into the protein
• We look at the RMSD of the top pose
• We look at the best RMSD of all the poses
The Why
4. Comparing docking programs is difficult …[2] Abcd
• RMSD, and statistics derived from RMSD, are used heavily in
comparing docking programs
• This is fine as RMSD works a lot of the time, however there are
some issues
— Not bounded (how big is too big?)
— Large RMSDs can dominate aggregate statistics
— RMSD is chemically ambivalent
• We may be losing useful information
[2] J. C. Cole et al., Proteins, 60, 325 (2005) The Why
5. What has come before Abcd
• These observations on RMSD are not new
• Relative Displacement Error (RDE)[3]
— Statistics compiled using the RDE measure are less dominated by very bad docking poses
— Would still miss poses that contain correct binding modes
• Interaction-Based Accuracy Classification (IBAC)[4]
— Would not miss poses that have a correct binding mode
— Highly subjective, not easily automated
• Real-space R-factor (RSR)[5]
— Inclusion of experimental information
— Un-bounded (how big is too big?)
• All of these methods address some of the issues associated with RMSD, but not
in one single measure
• RMSTanimoto[6]
[3] R. A. Abagyan et al., J. Mol. Bio., 268, 678 (1997)
[4] R. T. Kroemer et al., J. Chem. Inf. Comput. Sci., 44, 871 (2004)
[5] D. Yusuf et al., J. Chem. Inf. Model., 48, 1411 (2008)
[6] OpenEye Scientific Software, Santa Fe, NM The Why
6. The Why: A Recap Abcd
RMSD works a lot of the time, so we need a function that preserves
this feature, but that also accounts for those difficult cases where
useful information maybe lost
We would also like:
• To avoid the skewing problem associated with large RMSDs
• To have an objective measure
• An element of chemical awareness
The Why
7. The How Abcd
• A Generally Applicable Replacement for RMSD: GARD[7]
• GARD is a metric for analyzing docking poses
• It is bounded on [0,1] to remove arbitrary cutoffs which distort
average measures
• It is based on an analysis performed by P. R. Andrews et al. [8]*
— Regression analysis of the binding constants and structural components of 200
drugs and enzyme inhibitors
• Automated, and no more expensive than RMSD
[7] Submitted, J. Chem. Inf. Model.
[8] P. R. Andrews et al., J. Med. Chem., 27, 1648 1984
* Yes, we know that this is an old study . . . The How
8. GARD: The Algorithm Abcd
Atomic RMSD = 3.68Å
• For each atom compute an RMSD (di)
• Use Andrews weight corresponding to the
atom type (wi)
• Define a ‘good’ and ‘bad’ RMSD: dmin and
dmax
— dmin = 1Å
— dmax = 2.5Å
∑δ w i i
GARD = i
∑w i
i
⎧ 1 di ≤ dmin
⎪ d −d
⎪
δi = ⎨( i min ) dmin ≤ di ≤ dmax
⎪ dmax − dmin
⎪
⎩ 0 di ≥ dmax
RMSD = 1.38Å
GARD = 0.90
Reference structure (cyan); Docking pose (tan) The How
9. GARD: Worked Example Abcd
di ATOM TYPE wi δiwi
0.28 C (sp3) 0.8 0.8
0.48 C (sp3) 0.8 0.8
0.69 N 1.2 1.2
0.60 C (sp3) 0.8 0.8
0.36 C (sp3) 0.8 0.8
0.96 C (sp2) 0.7 0.7
0.96 N 1.2 1.2
3.68 C (sp3) 0.8 0
0.60 C (sp3) 0.8 0.8
SUM 7.9 7.1
GARD = 7.1/7.9 = 0.90
RMSD = 1.38Å
GARD = 0.90
Reference structure (cyan); Docking pose (tan) The How
10. Comparing docking programs is difficult … but
we do it anyway
Abcd
“Cognate ligand docking to 68 diverse, high-resolution x-ray
complexes revealed that ICM, GLIDE, and Surflex generated
ligand poses close to the X-ray conformation more often than the
other docking programs. GLIDE and Surflex also outperformed
the other docking programs when used for virtual screening,
based on mean ROC AUC and ROC enrichment . . .[1]”
Protocol:
1. Initial ligand coordinates used as input for the docking were generated using
CORINA[9]
2. The 10 top scoring poses (or fewer, depending on the specific output for a
particular X-ray complex/docking program combination) were retained for
analysis
3. These poses were then evaluated using both the GARD and RMSD measures
[1] J. B. Cross et al., J. Chem. Inf. Model. (In press)
[9] CORINA v1.82, Molecular Networks GmbH: Erlangen, Germany, 1997 The What
11. The What Abcd
30
25
20
RMSD
15
y = -7.3x + 7.2
R2 = 0.59
10
5
0
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1
GARD
Correlation between GARD scores and RMSD across the top 10 poses of compounds from 68 different targets and 6 docking methods
The What
(4725 points)
12. The What: Some Specific Examples Abcd
5
1GLQ 4.5
RMSD = 4.44Å 4
GARD = 0.77
3.5
3
2
RMSD
R = 0.53
1A4Q
2.5
2
RMSD = 4.90Å 1.5
GARD = 0.78 1
0.5
0
0.75 0.8 0.85 0.9 0.95 1
GARD
Correlation between GARD scores and RMSD for those poses with a GARD score of at least 0.75 across the top 10 poses of compounds
The What
from 68 different targets and 6 docking methods (1469 points)
13. 1A4Q: Neuraminidase with dihydropyran-phenethyl-
propy-carboxamide inhibitor (1.90Å)
Abcd
1A4Q
SurFlex Ringflex docking pose (green wire)
RMSD = 4.90Å
GARD = 0.78
X-tal (grey tube) The What
14. 1GLQ: Glutathione-S-transferase with p-nitrobenzyl Abcd
glutathione (1.80Å)
1GLQ
ICM docking pose (green wire)
RMSD = 4.44Å
X-tal (grey tube)
GARD = 0.77
The What
15. 1HPX: HIV Protease with KNI-272 inhibitor (2.00 Å)* Abcd
1 1
2 2
3 4 3 4
Best RMSD Crystal Structure Top Scoring
GARD=0.63 / RMSD=1.89 GARD=0.75 / RMSD=2.35
GLIDE SP 4.5 (10/30) GLIDE SP 4.5 (1/30)
*Additional example, not in the original docking evaluation data set The What
17. GPCR Model Validation: IFD[9] Abcd
β2 adrenergic receptor (2RH1) IFD, default parameters, Pose #1
X-tal ligand (cyan); model protein (cyan) RMSD = 1.85Å
IFD pose (tan); IFD protein (tan) GARD = 0.65
[9] Schrödinger Suite 2008, Induced Fit Docking protocol; Glide
version 5.0, Schrödinger, LLC, New York, NY, 2008; Prime version
2.0, Schrödinger, LLC, New York, NY, 2008 The What
18. Concluding remarks Abcd
• RMSD is a good measure most of the time, although it has known drawbacks
which can result in the discarding of useful information
• A Generally Applicable Replacement to RMSD (GARD) has been proposed
which overcomes most of the drawbacks of RMSD, whilst preserving it’s
strengths. This measure is:
— Normalized
— ‘Chemically aware’
— Automated / objective
• Illustrated GARD utility showing specific examples from a large scale docking
evaluation exercise, and examples from the Protein Data Bank
• Future application: Use with RMSD to triage docking results for protein model
evaluation
— Of particular utility when considering multiple models, and tens/hundreds of
docking poses
19. Cultural highlight Abcd
• Ethnographic examination of
‘simulators’
— Crystallographers
— Architects
— Oceanographers
• “All models are wrong, but some
models are useful” – G. E. P. Box
• “If exactitude is elusive, it is better to
be approximately right than
certifiably wrong” – B. B. Mandelbrot
Simulation and its discontents, Sherry Turkle, Cambridge, MA: MIT Press (2009)
20. Acknowledgments Abcd
• Boehringer Ingelheim
— Dr. Ingo Mügge
— Dr. Sandy Farmer
• Wyeth Research
— The Docking Evaluation Team
(Dr. YongBo Hu, Dr. Kristi Yi Fan and Dr. Brajesh K. Rai*)
— Dr. Jack A. Bikker
— Dr. Christine Humblet
* Pfizer Global Research and Development, Groton, CT