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Chemical Database for Drug Design (ChemDB) has been developed by BMD(Research Institute of Bioinformatics & Molecular Design) in KISTI(Korea Instotute of Science and Technology Information) project since 2000. ChemDB includes various information for chenicals such as 2D molecular structures 3D conformers for 2D stuctures. physicochemical properties and supplier information. You can search chemical information by text or structure and filter off inadequate chemicals for ADME properties and Drug-likeness from result. Also can get the information of spectoscopy.
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Infotmation on chemDB

ChemDB includes over 2,000,000 2D chemical structures and 3D conformers and various information about compounds and consists of the following databases.
NCI
-The open database of the National Cancer Institute
Drug
-Drugs included in USP Dictionary of USAN
PhysChem
-The physical properties database (PHYSPROP) of Syracuse Research Corp. (SRC)
Building Blocks
-Building Blocks for a reaction of various suppliers
Available Chemicals
-Chemical libraries for Combi. Chem. and HTS of various suppliers

Available data file formats

Availble 2D Information


Chemical Information
-Common name, IUPAC name, Formula, Molecular weight
ADMET Properties via PreADMET
-BBB (Blood-Brain Barrier Penetration, Cbrain/Cblood)
-HIA (Human Intestinal Absorption, %)
-Ames test (Mutagenicity in vitro test, positive / negative)
Drug-likeness
-Lipinski’s rule, Lead-like rule, Drug DB?like rules (CMC and MDDR), No. reactive functional groups
2D molecular descriptors -Calculated Physicochemical properties (logD7.4, water solubility, pKa, polarizability, refractivity…)
-Constitutional descriptors (No. H-bond acceptors, No. H-bond donors, No. rotatable bonds, No. rings…)
-Geometrical and Topological descriptors
National Cancer Institute Screening data
-AIDS and Cancer High Throughput Screening data (EC50, IC50, logGI50, logLC50, logTGI) from NCIExperimental properties (Drug & PhysChem)
-Melting point, Boiling point, Density, logP, Refractivity, Water Solubility, Henry’s law constant, Atmospheric OH radical
-reaction rate constant, LD50
Drug Class (Drug)
-The classification code according to drug activity
Suppliers (Available Chemicals & Building Blocks)
-Catalog number of each suppliers
-Supplier information: address, home page, e-mail, Tel., fax

Availble 3D Information


3D conformers
-3D conformers were generated by CHARMm force field and within 10 kcal/mol from the most stable structure
-The maximum number of conformers per a molecule is 25
3D Geometrical descriptors
-surface area, volume, principal moments of inertia
Quantum chemical descriptors (by Gaussian 03)
-Dipole moment, HOMO energy, LUMO energy

Foreign Databases


31 databases link Databases
-Structural information: Chemfinder, ChemIDplus, PubChem
-Spectroscopy: ChemExper, NIST web book, NMRshiftDB
-Biological Activity information: DTP, NIAID
-Reference of chemicals: PubMed
-Toxicity and Risk Assessment: EPA, NTP, Scorecard, TERA
-Toxnet (toxicology data network)
-Environmental information: SPECTRUM Lab. Inc., SRC biodeg and chemfate
-Substance registry information: EINECS, EPA CRS

Strategies for Drug Design using ChemDB

Basic search
-Text search (by Name, CAS RN and Formula)
-2D Exact structure search
-2D Substructure search
-2D Similarity search (by Chi indices and Kappa indices)

Virtual Screening
-Pharmacophore search


Filters
-Drug-likeness filter
-ADME filter
-Mutagenicity filter >> incomplete
-Reactive functional groups filter
-Supplier filter
-3D filter

Special Search
-Drug Classification Search by activity class of drugs (in Drug database)
-Search according to each supplier (in Available Chemicals & Building Blocks database)
-Functional Group Search (in Building Blocks database)

Functionality in ChemDB

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