Online Structure Activity Relationship Database | Online Scientific Database Product | Medicinal Chemistry Database | Small Molecule Database

GOSTAR databases » Compound Centric Databases

COMPOUND CENTRIC DATABASES-- It includes data from Scientific Literature, Public Domain, FDA Product leaflets, and EPAR (European public assessment report) documents. Compound centric databases are classified into--

  • Drug Database (DD)
  • Clinical Candidate Database (CCD)
  • Mechanism Based Toxicity Database (MBT)

Drug Database (DD) – Contains Drugs that either are or were in the launched phase and associated PK Data that have been captured from over 50,000 Journal articles and other publicly available data sources. Many important Pharmacokinetic properties including the Metabolites information of nearly all the USFDA approved and other drugs have been curated into a database. The data has been extracted from many standard books, online sources and various Pharmacological Journals. This unique and highly informative database can also be made available in various formats MS Access, SD-format, RD-format and Oracle upon request.

The Database consists of Drug Records

  • Each Individual record in the database consists of 2D molecular structures
  • Usage against the disease, mode of action against enzyme, protein or Receptor
  • A list of important pharmacokinetic parameters such as pKa, solubility,Bioavailability, Excretion, Plasma binding, Clearance, Volume of Distribution, Half-life, Cmax, Tmax, AUC,Drug interactions, Toxic Concentration, route of administration along with Clinical Data

  • In vitro and In vivo biological activity of compounds in animals.
  • LogP, number of Hydrogen bonding acceptors and donors and number of single bonds
  • Useful Information on Drug Metabolism like Metabolites Structure and Name, converting enzyme and mode of conversion as well as references are also included. On the average, for each structure more than six metabolites information has been given as sub-records.
  • All the text, numerical, structure and substructure fields are searchable and provides an opportunity for a very good correlation analysis with the help of many 2D and 3D molecular descriptors, fingerprints or molecular keys. Based on such a study, some of these important parameters can also be estimated for new compounds of interest.

This database offers the following possibilities:

  • Easy query using any one or more number of fields or their logical combinations involving text and numeric fields specified with limits structure.
  • Structure, sub-structure, pharmacophore and molecular similarity based query.
  • Easy export of the database or retrieved results to an SDF or RDF files, ChemFinder, Excel sheet, MS Access or Oracle databases.
  • Easy query of Metabolite information like structure of Metabolite and Enzyme responsible for metabolism and Mode of conversion etc.

Clinical Candidate Database (CCD) – Contains compounds that either are or were in various clinical phases and captured from over 40,000 Journal articles and other publicly available data sources. Clinical Candidate Database consists of chemically diverse compounds/records with Biological, Pharmacological, Clinical pharmacokinetic Information which are in various stages of drug development. Besides it also includes suspended, discontinued drugs which are/were failed in different phases. Data is extracted from the articles published in various standard journals covering clinical development of new drugs and also from patents. Clinical Candidate Database is available in different user-friendly searchable formats such as ISIS/Base, SD-format, RD-format and Oracle Dump.

Characteristics of the available fields:

  • Each individual record in the database consists of 2D structure of the compound
  • In vitro and In vivo biological activity of compounds in animals
  • Contains important pharmacokinetic parameters like Oral bioavailability, Excretion, Clearance, Plasma Binding, Volume of Distribution, Half-life, Cmax, Tmax, AUC, Toxicity data obtained from pre-clinical and clinical trials
  • Metabolites information are given along with the mode of conversion
  • Besides these the synonyms, category of drug and the company developing the drug are also included
  • All the text, numerical, structure and substructure fields are searchable.

This database offers the following utilities:

  • Easy query using any one or more number of fields or their logical combinations involving text and numeric fields specified with limits structure
  • Structure, sub-structure, pharmacophore and molecular similarity based query
  • A number of PK and PD parameters, Toxicity can be modeled effectively to produce alerts in the Drug Discovery Pipelines and one could find out early the failed compounds
  • Gives over view of Drug discovery pipelines over the last 20 years.

Mechanism Based Toxicity Database (MBT) – Contains over 20,000 compounds and their associated toxicity information (organ, species, mechanism etc.) with information from over 19, 000 Journal articles, and other sources. It includes the details of the compound and/or metabolites, which induce toxicity and its significance.

Also, it contains In Vivo and In Vitro details of toxicity, mutagenicity, skin and eye irritation, tumorigenicity or carcinogenicity, reproductive effects and multiple dose effects etc. The database also reports information from xenobiotic transformations and metabolism studies and currently includes used and discontinued drugs, preclinical and clinical candidates, any other types of drug-like substances, natural products or semi-synthetics, and environmentally toxic substances like carcinogens, etc.

Some of the salient features are:

  • Includes currently used and discontinued drugs, preclinical and clinical candidates, any other types of drug-like substances, natural products or semi-synthetics, and environmentally toxic substances like carcinogens, etc
  • Type of Toxicities includes: Neurotoxic, Hepatotoxic, Necrosis, Apoptosis, Nephrotoxic, Ototoxic, Cytotoxic, Teratogenic, Carcinogenic, Mutagenic, Dermatotoxic, Genotoxic, Embryotoxic, Acute toxicity etc
  • Includes the collection of metabolic schemes related to various toxicities.

Fields available in the database:

  • Each record in the database consists of Structure, Toxicity Metabolism Scheme, Structure of Toxic Metabolite/Substance, IUPAC Name, Smiles, CAS No., Species, Toxicity General, Organ Toxicity and its Indications, Mechanistic terms and its Effects, Toxicity data of Compound and its Metabolite, Literature Reference,
  • The data can be queried with any one or combination of many of the available fields except the Scheme, however the metabolites can be queried with substructure or similarity search
  • Easy export of the database or retrieved results to an SDF or RDF files, ChemFinder, excel sheet, MS-Access or Oracle databases
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