Cheminformatics can be broadly defined as the field of solving chemical problems with computers.
In contrast to classic computational chemistry, the emphasis is on practical questions.
How can one represent molecules computationally, how can one compare them and predict their effects in biological systems?
Chemoinformatic methods are widely used in chemical industry, particulary in pharmaceutical and biotechnology research.
The techniques are also behind the terms "computer-aided molecular design" and "drug design" where one is often looking for molecules with specific biological properties.
Also beyond pharmaceutical research computational chemistry and chemoinformatics are widely applied, for example for the development of novel biotechnological processes and products.
Chemoinformatics databases gather resources on biochemically active compounds and their interactions
- Small molecule databases
- Natural compound databases
- Natural product databases
- Drug-drug interaction databases
- Secondary metabolite biosynthetic databases
- Chemical-transporter interaction databases
- ADME databases
- Bioactivity databases
- Adverse drug reactions databases
- Compound toxicity databases
- Drug pathways databases
- MicroRNA pharmacogenomic databases
- miRNA pharmacogenomic databases
- Toxicogenomics databases
- Pharmacogenetics databases
- Drug resistance databases
- Clinical trial databases
- RNA-ligand interactions databases
- Drug metabolism databases
- Drug sensitivity databases
- Drug repositioning databases
- Chemical structure databases
- Molecular simulation databases
- Organic chemistry reactions databases
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