Silicon Biology
As the evolution of information technology continues, larger portions of
the drug discovery process will make their way from the laboratory bench
to the computer, streamlining the drug creation process and adding tremendous
value. Examples of this approach include:
• Structure-based drug design: In this approach chemists usually
start with a characterized protein target for which they typically have
a three-dimensional structure, obtained by methods such as X-ray crystallography,
nuclear magnetic resonance (NMR) or computational prediction. Through
the use of sophisticated computer modeling techniques chemists will attempt
to design a molecule that binds to the active site and is selective against
that drug target.
•
Virtual Screening (VS): A Compound library is screened for leads by
a computer model that assigns a score to molecules depending on their
degree of affinity to a target. The compounds screened may be from a library
that the company has synthesized or a virtual collection.
•
Computational library design: Computational techniques to streamline
the search for lead compounds through the design of efficient screening
libraries.
•
In Silico ADME/tox: Computer models predict the ADMET (Absorption,
Distribution, Metabolism, Excretion and Toxicology) properties of new
molecules.
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