GOSTAR databases » Medicinal Chemistry Databases
Medicinal Chemistry Database -- It is a reference centric database and includes data from more than 120 Medicinal Chemistry Journals. Following databases are the part of Medicinal Chemistry Databases-
- MedChem Database
- Natural Product Database (Compounds with SAR data)
- Natural Product Database-2 (Compounds with Physico-chemical data, no SAR data)
- TXD Database - Toxicity Database contains the quantitative details of the different toxicities of compounds tested in various animal models. It contains details of in vivo and in vitro studies of Toxicity like Neurotoxicity, Cytotoxicity, Hepatotoxicity, Mortality, Lethality, Multiple dose effects and so on.
- Toxicity Database contains data mainly focused on Lethal Dose 50% (LD50), which causes death in 50% of the animals tested.
- A compound is registered in Toxicity database if acute toxicity or other in vivo toxicity reported in any sources like scientific literature, company sites and so on.
- Compounds include synthetic compounds, drug-like substances, natural products, semi-synthetics and many more.
Each individual record in these databases consists of
- 2D/3D Molecular Structure with Mol. Wt. and Formula
- IUPAC and Generic Name
- SMILES notation of the structure
- Title, Authors, Company Address
- Reference of the Patent or Journal
- Compound Number/Example Number
- Bioassay with details of units, quantitative biological activity, types of targets along with their isomeric or mutated forms
- Cell specification if it is cell based assay
- ADME parameters
- Details of Assay Method, Source Name, Source Code, Official Gene Name of Protein, Locus ID, Multiple Loci, Locus Reference, Values of the Target, Units of Measurement and Activity Value
- Assay conditions like buffer, pH, substrate and its concentration used in assay etc.