The PDR Data Base consists of the chemical structures and associated chemical/physical properties of 343 individual prescription drugs in clinical use as outlined in the Physician's’ Desk Reference Pocket Guide to Prescription Drugs. Drug mixtures, polymers, resins, large peptides, and metals are excluded from this compilation. The individual chemicals were entered in their corresponding free base/acid forms. Conformational analysis and full energy minimization were utilized to obtain low energy 3-D structures. Stereochemical centers are also defined. The chemical and physical properties calculated by Molecular Modeling Pro represent steric, solubility/transport, and electronic characteristics: molecular weight, molecular volume, density, total surface area, logP, hydrophilic-lipophilic balance, Hansen’s solubility parameter (segmented by dispersion, polarity, and hydrogen bonding), hydrogen bond donating/accepting capabilities, dipole moment, molar refractivity, water solubility, hydrophilic surface area, polar surface area, and molecular connectivity indices. Each data base entry lists the associated Generic Name, Brand Name(s), CAS registry number, and indicated therapeutic uses(s). The PDR Data Base can be a useful reference source for pharmaceutical professionals, as well as a tool in the investigation of the requirements of organic compounds to exhibit clinically useful drug properties.

Features

• Prescription drugs in current clinical use
• Geometry optimized 3-D chemical structures in Molfile or SDF format
• 29 chemical and physical properties calculated by Molecular Modeling Pro
• Drug generic names, brand names, CAS registry numbers, and therapeutic uses listed
• Data base can be used for QSAR studies using Molecular Analysis Pro or other software capable of reading ASCII files or the SDF file format
• Substructure or similarity searches can be performed with Molecular Modeling Pro
• Data can be edited and /or updated in Molecular Analysis Pro
  

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