Using paradigm-shifting

computational technologies

to reshape the process

of drug discovery

What We Do

D. E. Shaw Research develops special-purpose
supercomputers and new computational methods

and uses these technologies to

understand the behavior of pharmaceutically significant
molecules at an atomic level of detail

and to

design precisely targeted new therapeutics for
the treatment of disease

Core Technologies

Molecular dynamics simulations

that provide us with an ultra-high-resolution window on
the motion and interactions of biological molecules

Special-purpose supercomputers

that dramatically extend the attainable length of
such simulations, revealing previously unseen
biological phenomena

New applications of machine learning

and other transformative methodologies
from the fields of computer science and
applied mathematics

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Research

Elucidating the molecular mechanisms

underlying normal human physiology
and various pathological conditions

Characterizing molecular targets

and identifying new strategies
for pharmaceutical intervention

Developing new computer architectures and algorithms

for use in computational chemistry,
computational biology, and computational
pharmacology

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Drug Discovery

Computational design

of candidate drug molecules, in conjunction with
experimental validation, exploration, and refinement

Preclinical studies

using in vitro and in vivo experiments
to assess potential efficacy and safety

Testing in humans

Six drugs (two designed independently by
D. E. Shaw Research, the other four
collaboratively) now in clinical trials

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