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Role of
Artificial Intelligence in
Drug Discovery
&
Development
In brief…
 Artificial intelligence has been applied to different areas
of drug design and development process, such as from peptide synthesis to
molecule design, virtual screening to molecular docking, quantitative structure-
activity relationship to drug repositioning, protein misfolding to protein-protein
interactions, and molecular pathway identification to polypharmacology.
Who about ai
 “Like all new technology, artificial intelligence holds enormous potential
for improving the health of millions of people around the world, but like all
technology it can also be misused and cause harm,” said Dr Tedros
Adhanom Ghebreyesus, WHO Director-General.
 “This important new report provides a valuable guide for countries on
how to maximize the benefits of AI, while minimizing its risks and avoiding
its pitfalls.”
Drug discovery & ai usage
 For example, the pharmaceutical company GlaxoSmithKline (GSK) has used
AI to identify potential drug targets for diseases such as cancer and
rheumatoid arthritis. Another pharmaceutical company, Pfizer, has used AI
to design new drugs for cancer and other diseases. Similarly, modern
CDMOs like Zenvision Pharma LLP aspires and looks forward to integrating
AI into their research & development system in the coming future.
 Use of ai in daily life
 Developing a new drug is a long and expensive process. It costs an
estimated $2.6 billion and takes up to 12 years to take a drug through to
regulatory approval.
 “We have acquired and continue to develop a new tool which can save
chemists a lot of time and their companies a lot of money and help ensure
that drugs get to patients faster,” says trice
Ai enhanced processes
AI virtual
high through
put screening
Predicting target
protein structure
with AI
Predicting bioactivity
with AI
Toxicity prediction
with AI
• High-throughput
screening (HTS) is a
drug discovery process
that enables
automated testing of a
large number of
chemicals and/or
biological compounds
for a specific biological
target.
• DeepMind’s
AlphaFold AI-based
algorithm can
predict the 3D target
protein structure by
analyzing the
distance between
amino acids and
bond angles..
• It is vital for a drug
molecule to
have drug target
binding affinity
(DTBA) in order to
deliver the expected
Therapeutic
response.
• A machine
learning algorithm
named DeepTox wa
s built as an
initiative from the
US Food and Drug
Administration
(FDA), the
Environmental
Protection Agency
(EPA), and the
National Institutes
of Health.
BENEFITS OF APPLYING AI TO DRUG DISCOVERY
• The use of AI in drug discovery has the potential to revolutionize the
current time and scope of drug discovery. Particularly AI can help:
 Increase precision
 Find new drugs cheaper and faster
 Empower virtual labs
Applications in oncology
 Current status of Artificial intelligence in oncology and related fields.
 Summarising representations of the artificial intelligence-based devices, FDA-approved, expressed by
oncology-related specialties (a: cancer radiology 54.9%, pathology 19.7%, radiation oncology 8.5%,
gastroenterology 8.5%, clinical oncology 7.0% and gynaecology 1.4%) and by tumour types (b: general
cancers 33.8%, breast cancer 31.0%, lung cancer 8.5%, prostate cancer 8.5%, colorectal cancer 7.0% and
brain tumours 2.8%, others: 6 tumour types, 1.4% each).
presentation.pptx
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presentation.pptx

  • 1. Role of Artificial Intelligence in Drug Discovery & Development
  • 2. In brief…  Artificial intelligence has been applied to different areas of drug design and development process, such as from peptide synthesis to molecule design, virtual screening to molecular docking, quantitative structure- activity relationship to drug repositioning, protein misfolding to protein-protein interactions, and molecular pathway identification to polypharmacology.
  • 3. Who about ai  “Like all new technology, artificial intelligence holds enormous potential for improving the health of millions of people around the world, but like all technology it can also be misused and cause harm,” said Dr Tedros Adhanom Ghebreyesus, WHO Director-General.  “This important new report provides a valuable guide for countries on how to maximize the benefits of AI, while minimizing its risks and avoiding its pitfalls.”
  • 4. Drug discovery & ai usage  For example, the pharmaceutical company GlaxoSmithKline (GSK) has used AI to identify potential drug targets for diseases such as cancer and rheumatoid arthritis. Another pharmaceutical company, Pfizer, has used AI to design new drugs for cancer and other diseases. Similarly, modern CDMOs like Zenvision Pharma LLP aspires and looks forward to integrating AI into their research & development system in the coming future.
  • 5.  Use of ai in daily life  Developing a new drug is a long and expensive process. It costs an estimated $2.6 billion and takes up to 12 years to take a drug through to regulatory approval.  “We have acquired and continue to develop a new tool which can save chemists a lot of time and their companies a lot of money and help ensure that drugs get to patients faster,” says trice
  • 6. Ai enhanced processes AI virtual high through put screening Predicting target protein structure with AI Predicting bioactivity with AI Toxicity prediction with AI • High-throughput screening (HTS) is a drug discovery process that enables automated testing of a large number of chemicals and/or biological compounds for a specific biological target. • DeepMind’s AlphaFold AI-based algorithm can predict the 3D target protein structure by analyzing the distance between amino acids and bond angles.. • It is vital for a drug molecule to have drug target binding affinity (DTBA) in order to deliver the expected Therapeutic response. • A machine learning algorithm named DeepTox wa s built as an initiative from the US Food and Drug Administration (FDA), the Environmental Protection Agency (EPA), and the National Institutes of Health.
  • 7. BENEFITS OF APPLYING AI TO DRUG DISCOVERY • The use of AI in drug discovery has the potential to revolutionize the current time and scope of drug discovery. Particularly AI can help:  Increase precision  Find new drugs cheaper and faster  Empower virtual labs
  • 8. Applications in oncology  Current status of Artificial intelligence in oncology and related fields.  Summarising representations of the artificial intelligence-based devices, FDA-approved, expressed by oncology-related specialties (a: cancer radiology 54.9%, pathology 19.7%, radiation oncology 8.5%, gastroenterology 8.5%, clinical oncology 7.0% and gynaecology 1.4%) and by tumour types (b: general cancers 33.8%, breast cancer 31.0%, lung cancer 8.5%, prostate cancer 8.5%, colorectal cancer 7.0% and brain tumours 2.8%, others: 6 tumour types, 1.4% each).