Computer-aided Drug Design

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Computer-aided Drug Design
Profacgen
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The most fundamental goal in the drug design
process is to determine whether a given compound
will bind to a target protein and if so how
strongly. Rapid developments in the fields of
combinatorial chemistry and high-throughput
screening (HTS) technologies have enabled large
libraries of compounds to be synthesized and
screened. However, synthesizing a large number of
compounds is expensive and the subsequent
screening experiment can still be time-consuming.
As a result, computational methods are gaining
increasing popularity in drug discovery. Virtual
screening (VS) represents a powerful alternative
strategy for identifying hit molecules from a set
of compounds in a relatively short period of
time, which has already become a crucial step in
early-stage drug discovery.
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Profacgen takes advantage of the most
state-of-the-art VS techniques and software tools
for hit and lead identification. The application
of VS follows a typical sequence of processes
with a cascade of sequential filters able to
narrow down and choose a set of lead-like hits
with potential biological activity. We offer both
ligand-based virtual screening (LBVS) and
structure-based virtual screening (SBVS) services.
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LBVS Biological data are explored in order to
identify known active or inactive compounds that
will be used to retrieve other potentially active
molecular scaffolds for experimental evaluation.
LBVS methods include approaches such as
similarity and substructure searching,
quantitative structure-activity relationships
(QSAR), pharmacophore mapping, and machine
learning.
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SBVS Candidate molecules are computationally
docked into the three-dimensional structure of
the biological target (determined either
experimentally or computationally through
homology modeling). These docked compounds are
then ranked based on their predicted binding
affinity or complementarity to the binding site,
as well as other criteria. Usually only a few
top-ranked compounds are selected as candidates
for further experimental assays.
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Profacgen provides computer-aided drug design
service that enables researchers to effectively
screen drug design space and identify most
promising candidates. Our optimized protocol
reduces the size of chemical library to be
screened experimentally, increases the likelihood
to find innovative hits in a faster and less
expensive manner, and mitigate the risk of
failure in the lead optimization process due to
absorption, distribution, metabolism, excretion
and toxicity deficiencies.
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Contact Profacgen Address 45-1 Ramsey Road
Shirley, NY 11967, USA Website
https//www.profacgen.com/