HPC at NIBR - HPC Advisory Council€¦ · HPC at NIBR Nick Holway Scientific Computing Group, NIBR...
Transcript of HPC at NIBR - HPC Advisory Council€¦ · HPC at NIBR Nick Holway Scientific Computing Group, NIBR...
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HPC at NIBR
Nick Holway
Scientific Computing Group, NIBR
HPC Advisory Council, Lugano
Twitter: @nickholway LinkedIn: https://www.linkedin.com/in/nickholway/
April 2017
Novartis Institutes for
Biomedical Research
(NIBR)
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HPC means we can get better, more targeted drugs to patients quicker
Public
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Novartis Institutes for Biomedical Research
Today’s talk
1. Introducing Novartis
2. A very quick introduction to drug discovery
3. What our HPC looks like
4. Examples of how we use HPC to accelerate drug discovery
5. Outlook
Public
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Introducing Novartis
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Novartis Institutes for Biomedical Research
Novartis
Public
Innovative Medicines
Sandoz
Pharmaceuticals business unit
Oncologybusiness unit
Alcon
R&DR&D
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Novartis Institutes for Biomedical Research
Drug discovery and early development
Public
~6,000Scientists /
7 sites globally
~90New Molecular Entities
~400Research projects
>500Ongoing
clinical trials>400 Computational Scientists
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Novartis Institutes for Biomedical Research
NIBR
ATI
CVM
Other
ID
MSD
ONC
IO
OPH
RESP
NEURO
Public
Organised around prevalent Disease Areas
Note: Distribution of ~90 New Molecular Entities at NIBR
Immuno-Oncology
Oncology
Ophthalmology
Respiratory Diseases
Neuroscience
Autoimmunity, Transplantation & Inflammation
Cardiovascular & Metabolism
Infectious Diseases
Musculoskeletal
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A very quick introduction to
drug discovery
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Novartis Institutes for Biomedical Research
What’s a drug?
• ”A pharmaceutical drug is a drug used to diagnose, cure, treat, or prevent
disease” (https://en.wikipedia.org/wiki/Pharmaceutical_drug)
• Examples of some medicines and their “mechanisms”:
– Cancer: blocking cells dividing by disrupting DNA replication or the cells’ internal
skeletons
– Infectious diseases: disrupting bacterial cell walls
– Depression: Preventing serotonin re-uptake in nerve cells in the brain
Public
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Novartis Institutes for Biomedical Research
The path to a new medicine
Public
Discovery Clinical trials EvaluationPost-
approval
Target
selection
Drug
research and
design
Preclinical
research
Proof of
Concept
5–15patients
Phase I
20–100healthy
volunteers
and/or
patients
Phase II
100–500patients
Phase III
1000–5000patients
Submission
Review by
regulatory
authority
Phase IV
Post-marketing
surveillance and
research
Manufacturing
Investigational New Drug (IND)
Application submitted
NDA/ BLA*
submittedApproval of
one new medicine
10 – 15 years
>10 000Compounds
<250Compounds
<5Compounds
*New Drug Application / Biologics Licence Application
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What our HPC looks like
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Novartis Institutes for Biomedical Research
HPC at NIBR - Hardware
• x86 servers– Intel Xeon CPUs– 128-768GB RAM– FDR Infiniband– 10GigE
• Specialised nodes– Nvidia GPUs– >=1TB RAM
• Isilon storage – CIFS/NFS– 10GigE to Arista switches
• Lustre– Scratch
Public
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Novartis Institutes for Biomedical Research
HPC at NIBR - Software
• RHEL 6.x
• Univa Grid Engine for scheduling
• Software compilation & configuration
– Easybuild
– Modules
– GCC, Intel, Nvidia compilers
• Languages: C++, Fortran, CUDA, Python, R, Matlab
• Libraries: *MPI, MKL etc
• The software stack is identical on Linux desktops and “scientific servers”
Public
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Novartis Institutes for Biomedical Research
HPC at NIBR - Humans
• HPC is provided by the Scientific Computing Group (SciComp)
• Global team (Europe, USA, Asia)
• Complementary backgrounds and skills
– Sysadmins
– Mathematicians
– Scientists
• HPCWire award winners in 2014
• Other teams in NIBR Informatics provide storage, Linux servers, etc.
Public
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Novartis Institutes for Biomedical Research
HPC at NIBR: Community
• We’ve worked very hard to build an interdisciplinary group of informatics
scientists to share knowledge
• Various activities
– Fortnightly informal talks
– Social events
– Deep Learning “bootcamp”
– 24hr virtual multi-site workshop (Shanghai -> California!)
• This started out from the grassroots and has now been formally funded within
the Company
Public
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Novartis Institutes for Biomedical Research
HPC elsewhere in Novartis
• Today’s talk covers Research; however HPC is used elsewhere in the
Company for
– Modelling Drug absorption, metabolism & secretion (PK/PD)
– Processing data from Clinical Trials
– Predicting where in the lungs inhaled drugs go (CFD)
• The cluster used for this work is much more tightly controlled and tested than
NIBR’s systems
Public
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Examples of how we use HPC
to accelerate drug discovery
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Novartis Institutes for Biomedical Research
Using HPC in early drug discovery
• There are many different ways NIBR scientists use HPC
– Molecular dynamics
– NGS analysis
– Ligand-protein docking
– Image analysis
– Cryo-EM analysis
• Our usage is similar to a university with biology and chemistry departments
• In today’s talk I’ll focus on using HPC to accelerate phenotypic assays
Public
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Novartis Institutes for Biomedical Research
Phenotypic assays
• Traditionally our scientists have used biochemical assays in early stage drug
discovery
– Assays use an isolated enzyme or protein and measure fluorescence etc.
– This tells us very little about the cells and how they react
• Increasingly our scientists are using “phenotypic assays” using cells grown in a
lab
– Scientists can see the impact of their drug on an entire cell or population of
cells
Public
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Novartis Institutes for Biomedical Research
Example: wound healing
Public
24 hrsImages from http://cellprofiler.org/examples/#Wound
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Novartis Institutes for Biomedical Research
What is High Content Screening
(HCS)
• A method for identifying molecules which alter the phenotype of cells (eg cell
shape, number etc) or small organisms (eg Malaria parasites)
• Using robotics & automated microscopes a large number of potential drugs can
be ”screened” in a few hours or days
• Assays can generate a lot of data
– Videos
– Millions of images
– >600TB/yr for some HCS instruments
Public
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Novartis Institutes for Biomedical Research
Accelerating MND/ALS disease
research with GPUs
Public
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Novartis Institutes for Biomedical Research
In-vitro model for neuromuscular
junctions
• Faulty junctions between motor neurons and muscle cells are implicated in
MND/ALS
• We’d like to create a drug which corrects this
• Motor neurons & myotube (muscle fibre) cells were “co-cultured” in a “plate” to
which drug candidates are added
• Cells were imaged in real time to measure their contractility
• This is very hard to see by eye and also hard to segment using computers
Public
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Novartis Institutes for Biomedical Research
What do the cells look like?
Public
Figure: I Hossain
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Novartis Institutes for Biomedical Research
Motion estimated with Optic Flow
Public
Different contracting regions
Total area under contraction
Figure: I Hossain
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Novartis Institutes for Biomedical Research
Impact of HPC
• A good joint project between bench scientists, lab automation experts &
informaticians
• 80x increase of throughput compared to CPU
• NIBR scientists have access to new method of monitoring myotube contractility
Public
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Novartis Institutes for Biomedical Research
Deep learning for HCS image
analysis
Public
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Novartis Institutes for Biomedical Research
CNNs for HCS image analysis
• HCS analysis is traditionally performed using tools such as CellProfiler, Fiji or
commercial tools
• Deep Learning approaches are becoming increasingly used for image analysis
• A team has investigated Convolutional Neural Networks for deriving images’
phenotypes
• They used only the images’ pixel intensity values with no a priori knowledge
• They used public and Novartis datasets
Public
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Novartis Institutes for Biomedical Research
Outcome
• The images were classified better than conventional methods
• This is included tracking a response to drugs
• There was no need to design a unique pipeline for the processing
Public
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Novartis Institutes for Biomedical Research
Interested in knowing more?
• This work has been published (including some code) in Godinez et al: “A multi-
scale convolutional neural network for phenotyping high-content cellular
images”, Bioinformatics btx069, https://doi.org/10.1093/bioinformatics/btx069
Public
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Novartis Institutes for Biomedical Research
Pushing HPC to non-technical
scientists
Public
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Novartis Institutes for Biomedical Research
Why bench scientists need HPC
(and don’t realise it!)
• Bench scientists generally do not know how to programme or use the Linux
command line
• Many scientists’ data has grown too big to be processed on a single
workstation
• This means they have to wait a long time for the data to be processed and also
they may need to wait for an informatician to become available
• If you can give a scientist the tools to analyse their data at scale then they get
their data sooner and enables the informaticians to focus on more complex
tasks
Public
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Novartis Institutes for Biomedical Research
Pushing HCS analysis to bench
scientists
• Our scientists create pipelines using CellProfiler (http://cellprofiler.org/) using
the normal GUI on their laptops
• The Pipeline is then uploaded to a central server at each site
• The scientist can kick off a analysis run on the cluster using the same webpage
that they use to visualise their images
Public
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Novartis Institutes for Biomedical Research
Screenshots of the GUI
Public
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Novartis Institutes for Biomedical Research
Also (ab)using Jenkins
• Our scientists have automated cluster submission using the continuous integration tool, Jenkins, again with a web front end
• The work has been published: https://doi.org/10.1177/1087057116679993
• Source freely available at https://github.com/Novartis/Jenkins-LSCI
Public
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Outlook
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Novartis Institutes for Biomedical Research
HPC Trends
• GPUs / Intel Phi / FPGAs
– Deep learning
– Cryo-EM
• Real time collection & processing of data from clinical trials
• Integration of “big data” technologies such as Apache Spark into HPC
• HPC in the cloud
– Currently most useful for bursting or embarrassingly parallel jobs
Public
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Thank you
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Back up
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HPC in the cloud
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Novartis Institutes for Biomedical Research
HPC in the cloud
• NIBR have used Amazon EC2 for compute workloads
– Cycle computing
• ISVs eg DNANexus
– Bioinformatics NGS
Public
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Novartis Institutes for Biomedical Research
Docking at scale in the cloud
• Ligand-protein docking is “to predict the position and orientation of a ligand (a
small molecule) when it is bound to a protein receptor or enzyme” (Wikipedia)
• Embarrassingly parallel - compute-heavy / data-light
• We used the cloud to screen 10 million molecules against a cancer target
Public
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Novartis Institutes for Biomedical Research
How we did it
• Cycle computing’s software (Cycle server, Cyclecloud)
• Over 10,000 EC2 spot instances
– Extensive benchmarking to select instance type
• Licence files (licence servers cannot cope with the load)
• Proprietary compounds run in NIBR’s VPC, others in “public”
• See http://opensource.nibr.com/videos/aws-litster/ and
http://cyclecomputing.com/novartis-taps-cloud-hpc-for-faster-drug-discovery-
better-science/
Public
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Novartis Institutes for Biomedical Research
Where we’re going in the cloud
• “Cloud by default” for many non-HPC applications
• Clinical data (subject to “informed consent”)
• HPC where appropriate
– IB etc for tightly-coupled parallel jobs usually unavailable
– Data locality challenging
Public