World Drug Indices

In general, the first step in virtual screening is the filtering by the application of Lipinski s Rule of Five [20]. Lipinski s work was based on the results of profiling the calculated physical property data in a set of 2245 compounds chosen from the World Drug Index. Polymers, peptides, quaternary ammonium, and phosphates were removed from this data set. Statistical analysis of this data set showed that approximately 90% of the remaining compounds had ... 

WDl Derwent World Drug Index provided by Thomson Scientific, http // scientific.thomson. com / products /dwpi. 

Tab. 2.1. Number of ionizable drugs in World Drug Index 1999.

Numbers established via 2D search using Chem-X software of compounds listed in World Drug Index, 1999. With thanks to Tim Mitchell and Ryszard Koblecki, Millennium Pharmaceuticals Ltd., Cambridge, UK. 

Probably the most widely adopted and well-known method for estimating the likelihood of a compound (drug) being well absorbed is the rule-of-5 described by Lipinski and co-workers [1]. In analyzing 2245 compounds from the World Drug Index (WDI) database that were either considered for, or entered into, Phase II clinical trials, these authors developed the following rules ... 

One of the simplest and most common ways to evaluate a molecule for ADME properties is a qualitative examination of its basic descriptor values such as molecular weight (MW), ClogP for lipophilicity, polar surface area (PSA), counts of hydrogen bond donors and acceptors (HBD, HBA), and count of rotatable bonds (RB). This type of approach popularized by Lipinski s famous Rule of 5 was published a decade ago [6]. Lipinski et al. established cutoffs for MW (500), ClogP (5), HBA (10), and HBD (5). These cutoffs were based on the 90th percentile of distributions of molecules in the World Drug Index having USAN or INN names. The Rule of 5 considers a violation of any two of these cutoffs to be an alert for poor absorption or permeability. 

WDI, the Derwent World Drug Index, is available from Daylight Chemical Information Systems, 2004, http //www.daylight.com/... 

Even unifying information about a very specific field such as the pharmacology of discrete drugs is a monumental task. The primary reason for this difficulty is the disparity of purpose between various information sources. Consider how different the purposes are ofWDI (World Drug Index) [20], PDR (Physician s Desk Reference) [21], MSDS (Material Safety Data Sheets) [22] and REG (Chemical Abstracts Registry) [23], each of which has a different natural data model. 

Most prediction tools for druglikeness use the MDL Available Chemicals Directory (ACD) [89] as a list of nondrugs and one of three databases as a list of drugs MDL Drug Data Report (MDDR) [89], MDL Comprehensive Medicinal Chemistry (CMC) [89], or Derwent World Drug Index (WDI) [90]. 

WDI The World Drug Index is available from Derwent Information, 14 Great Queen St., London W2 5DF, UK. 

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