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Implications of structural and chemical data bases
1. B Y
P . B H A V I T H A
IMPLICATIONS OF
STRUCTURAL AND CHEMICAL
DATA BASES
2. STUCTURAL DATA BASES:
A structure database has all the structural information of proteins.
Structure databases are to organize and annotate the protein
structures, by providing the biological community access to the
experimental data in a useful way.
Protein structure databases are critical for many efforts in
computational biology such as structure based drug design, both in
developing the computational methods used and in providing a
large experimental dataset.
Database entry is enriched with bibliographic, chemical and
physical property information, adding further value to the raw
structural data.
The CSD is continually updated with new structures (>40,000 new
structures each year) and with improvements to existing entries.
3. CHEMICAL DATABASES:
Medicinal Chemistry is an unrivaled solution for early drug
development, guaranteeing access to clean chemistry and bioactivity
data.
A chemical database is a data base specifically designed to
store chemical information that is about chemical and crystal
structures, spectra, reactions and syntheses, and thermo-physical
data.
It’s the fastest route to chemistry answers about structure–activity
relationship profiles, ADMET properties and compound–target
interactions.
The data are carefully curated to ensure quality and is designed to
accelerate the identification of the best drug candidates.
Helps in the comparisons of the potential drug candidates in terms
of their affinities for the target as well as their toxicity, efficacy,
safety and pharmacokinetics profiles .