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Chemical Databases

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Ammu Mahi
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10 views

Chemical Databases

Uploaded by

Ammu Mahi
Copyright
© © All Rights Reserved
Available Formats
Download as PPTX, PDF, TXT or read online on Scribd
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CHEMICAL DATABASES:

INTRODUCTION:
There are three types of databases in bioinformatics:

1.Chemical database
2.Biochemical database
3.Pharmaceutical database
CHEMICAL DATABASE:
 Chemical databases play a crucial role in various stages of the
drug discovery and development process. These databases
provide essential data that supports the design, optimization,
and analysis of drug candidates.

 A chemical database is a database specifically designed to


store chemical information. This information is about
chemical and crystal structures, spectra, reactions and
syntheses, and thermophysical data.
CHEMICAL DATABASES LIKE:
• PubChem: A free database of chemical molecules and their activities.

• ChEMBL: A database of bioactive drug-like compounds.

• Drug Bank: Provides detailed drug and drug target information.

• PDB (Protein Data Bank): Contains 3D structural data of proteins and other
biomolecules.

• Zinc database: The database is typically used for molecule mining.

• SciFinder: A comprehensive resource for chemical literature and substance


information.

• Reaxys: Provides data on chemical reactions, substance properties, and


synthesis.
Binding DB ,Vendor database, Atomwork(Inorganic material
database),Chemspider, chemIDplus, SciFinder, Springer Materials and others.
PUBCHEM:

PubChem is the world's largest collection of freely accessible chemical


information. Search chemicals by name, molecular formula, structure,
and other identifiers. Find chemical and physical properties, biological
activities, safety and toxicity information, patents, literature citations and
more.
ZINC DATABASE:

The database is typically used for molecule mining, a process in which


Quantitative structure–activity relationships are used to find new compounds
with improved biological activity, for example, by high-throughput screening.
DRUG BANK:

DrugBank combines detailed drug (i.e. chemical, pharmacological and


pharmaceutical) data with comprehensive drug target (i.e. sequence, structure, and
pathway) information.
CHEMBL:

ChEMBL is a manually curated database of bioactive molecules with


drug-like properties. It brings together chemical, bioactivity and genomic
data to aid the translation of genomic information into effective new
drugs.
BINDINGDB:

The purpose of Binding DB is to support medicinal chemistry and drug


discovery via literature awareness and development of structure-activity
relations (SAR and QSAR); validation of computational chemistry and
molecular modeling approaches such as docking, scoring and free
energy methods.
PROTEIN DATA BANK:

The open-access Protein Data Bank (PDB) serves as the single global repository for
3D structural data of proteins, DNA, RNA and their complexes with small molecules.
USES OF CHEMICAL DATABASE:
 Chemical databases are essential tools in many areas of
chemistry, pharmaceuticals, and related fields.
 Drug Discovery and Development
 Virtual Screening, Lead Identification and Optimization, SAR.
 Chemical Synthesis and Design , Property Prediction.
 Toxicity Prediction , Safety Profiling.
 Pharmacokinetics and Pharmacodynamics
 ADME Prediction , Target Interactions

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