CZ3253: Computer Aided Drug designCZ3253: Computer Aided Drug design

Lecture 3: Drug and CheminformaticsLecture 3: Drug and CheminformaticsDatabasesDatabases

Prof. Chen Yu ZongProf. Chen Yu Zong

Tel: 6874-6877Tel: 6874-6877Email: Email: csccyz@nus.edu.sgcsccyz@nus.edu.sghttp://xin.cz3.nus.edu.sghttp://xin.cz3.nus.edu.sg

Room 07-24, level 7, SOC1, Room 07-24, level 7, SOC1, National University of SingaporeNational University of Singapore

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Drug Databases: Drug Databases:

• U. S. Food and Drug Administration Center for Drug Evaluation and Research (http://www.fda.gov/cder/index.html)

– Contains info and links to Drug Information, Pathfinder, Drug Shortages, Drugs@FDA, Inactive Ingredient Database, MedWatch, National Drug Code Directory, Orange Book, Postmarketing, Study Commitments

• Drug Information by RxList (http://www.rxlist.com/)– Drug Information for the most prescribed products with links to Side Effects, Drug

Interactions, Dosage, Usage, Warnings and Precautions. Search by keywords, side effects, drug interactions, drug information, drug names, pill id, imprint codes, NDC codes, medical terminology, and Patient Information from a single page

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Drug Receptor Databases Drug Receptor Databases • TTD: Therapeutic Target Database (http://bidd.nus.edu.sg/group/cjttd/ttd.asp)

– A database to provide information about the known and newly proposed therapeutic protein and nucleic acid targets, the targeted disease, pathway information and the corresponding drugs/ligands directed at each of these targets. Links to relevant databases also provided.

• Drug ADME Associated Protein Database (http://bidd.nus.edu.sg/group/admeap/admeap.asp)

– A database for facilitating the search for drug Absorption, Distribution, Metabolism, Excretion associated proteins. It contains information about known drug ADME associated proteins, functions, similarities, substrates / ligands, tissue distributions, and other properties of the targets. Associated references are also included. Currently this database contains 321 protein entries.

• DART: Drug Adverse Reaction Target (http://bidd.nus.edu.sg/group/drt/dart.asp)

– A database for facilitating the search for drug adverse reaction target. It contains information about known drug adverse reaction targets, functions and properties. Associated references are also included.

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Cheminformatics Databases Cheminformatics Databases • ChemIDPlus (http://chem.sis.nlm.nih.gov/chemidplus/)

– Database allows users to search the NLM ChemIDplus database of over 370,000 chemicals. A user may enter compound identifiers such as Chemical Name, CAS Registry Number, Molecular Formula, Classification Code, Locator Code, and Structure or Substructure. New searchable features include search and display by Toxicity indicators such as Median Lethal Dose (LD50), by Physical/Chemical Properties such as LogP, and by Molecular Weight.

• The NCI Drug Information System 3D Database (http://dtp.nci.nih.gov/docs/3d_database/dis3d.html)

– A collection of 3D structures for over 400,000 drugs which was built and is maintained by the Developmental Therapuetics Program Division of Cancer Treatment, National Cancer Institute. The database is an extension of the NCI Drug Information System.

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• Molecular Models from Chemistry at Okanagan University College (http://people.ouc.bc.ca/woodcock/molecule/molecule.html)– Database of over 1250 PDB files of nicely categorized compounds. Compounds can be

accessed by type of function, molecular origin, functional group, formula index, and alphabetic index etc.

• CLiBE: Computed Ligand Binding Energy Database (http://bidd.nus.edu.sg/group/clibe/clibe.asp)– Database provides info about ligand-receptor interacion energy, ligand classification, function,

structure and other properties.  It currently contains 11,635 entries (2,532 distinctive ligands and 1,997 distinctive receptors).

• US Patent and Trademark Office USPTO Web Patent Databases (http://www.uspto.gov/patft/index.html) – It offers access to separate bibliographic and full-text patent databases that cover the period

from 1 January 1976 to the most recent weekly issue date.

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