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`The Next Era:
Deep Learning for Biomedical Research
Srinivasan Parthiban
ICIC 2017, Heidelberg, Germany
October 23-24, 2017
Mastering the Game of Go
2016
2017
Pharma Industry has a problem:
Cost to develop a New Drug > $ 2.6 B and Growing
Big breakthroughs happen when
what is suddenly possible meets
what is desperately needed
Thomas L. Friedman
The Beginning of the AI Revolution in Pharma
Fierce Biopharma 2016
BBC, August 2017
Nature, July 2017
DDD 2017
August, 2017
AI Annual Global Financing History
Healthcare emerges as hottest area of investment
Artificial
Intelligence
Machine
Learning
Deep
Learning
Cognitive Science
The Deep Learning Recipe
Algorithms
ComputeBig Data
Neurons and the Brain
neuron cell body
synapse
axon
nucleus
dendrites of
next neuron
axon
tips
neuron cell body
nucleus
synapse
dendrites
axon of
previous
neuron
Deep Learning Primitives
Fully Connected Layer Convolutional Layer
Recurrent Neural Network Layers Long Short Term Memory (LSTM) Cells
Dog
Radiology
Pathology
Dermatology
The Algorithm
Will See You Now
AI and Your Skin
Source: Nature 542, 115–118 (02 February 2017)
Electronic Health Records
Electronic Health Records
Biopharmaceutical Research and Development Process
Biomedical Literature is filled with
Billions of pages of useful information
Causes of Clinical Failure
Data Repositories
Database Unique
Compounds
Experimental
facts
Main data types
ChEMBL v.21 1,592,191 13,968,617 PubChem HTS assays and data mined from
literature
BindingDB 529,618 1,207,821 Experimental protein-small molecule
interaction data
PubChem >60M >157M Bioactivity data from HTS assays
Reaxys >74M >500M Literature mined property, activity and
reaction data
SciFinder
(CAS)
>111M >80M Experimental properties 13C and 1H NMR
spectra, reaction data
GOSTAR >3M >24M Target-linked data from parents and articles
AZ IBIS - >150M AZ in-house SAR data points
OCHEM >600k >1.2M Mainly ADMET data collected from
literature
+1 -2 -5
+1 +3 +5
Experiment with Different Moves
Receive a Score for Each Move
Interacting with the Environment
Use Math to Represent the Goal of Walking
Reinforcement Learning
The Dawn of a New Era for Data Driven Medicine?
Multitask Learning
Generative Adversarial Networks
Neural Networks for
Meaningful Leads
Drug Database
One-Shot Learning
You show Giraffe once to a 3 year old kid, you do not need to teach the kid again
Deep Learning in Drug Discovery
HIV Protease Inhibitors are Powerful anti-AIDS drugs
Inhibitor
Protease
Quality Inhibitors for Quality Results
New Players are Entering the Healthcare Space
How to think about AI…
Today
2040
2060
Artificial Narrow
Intelligence
Artificial General
Intelligence
Artificial Super
Intelligence
Less than human intelligence
Equal to human intelligence
Far Greater than human intelligence
parthi@vingyani.com
Thank You
Chennai, Tamil Nadu, Indiawww.vingyani.com
The World is
Going to Change
With or Without
You…
Get Ready!

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