In the era of big biomedical data, there are many ways in which
artificial intelligence (AI) is likely to broaden the technological
base of the pharmaceutical industry. Cheminformatic applications of
AI involving the parsing of chemical space are already being
implemented to infer compound properties and activity. By contrast,
dynamic aspects of the design of drug/target interfaces have
received little attention due to the inherent difficulties in
dealing with physical phenomena that often do not conform to
simplifying views.This book focuses precisely on dynamic
drug/target interfaces and argues that the true game change in
pharmaceutical discovery will come as AI is enabled to solve core
problems in molecular biophysics that are intimately related to
rational drug design and drug discovery.Here are a few examples to
convey the flavor of our quest: How do we therapeutically impair a
dysfunctional protein with unknown structure or regulation but
known to be a culprit of disease? In regards to SARS-CoV-2, what is
the structural impact of a dominant mutation?, how does the
structure change translate into a fitness advantage?, what new
therapeutic opportunity arises? How do we extend molecular dynamics
simulations to realistic timescales, to capture the rare events
associated with drug targeting in vivo? How do we control
specificity in drug design to selectively remove side effects? This
is the type of problems, directly related to the understanding of
drug/target interfaces, that the book squarely addresses by
leveraging a comprehensive AI-empowered approach.
General
| Imprint: |
World Scientific Publishing Co Pte Ltd
|
| Country of origin: |
Singapore |
| Release date: |
August 2021 |
| First published: |
2021 |
| Authors: |
Ariel Fernandez
|
| Format: |
Hardcover
|
| Pages: |
468 |
| ISBN-13: |
978-981-12-3230-5 |
| Categories: |
Books
Promotions
|
| LSN: |
981-12-3230-X |
| Barcode: |
9789811232305 |
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