MDL Drug Data report

MDL Drug Data Report provided by MDL Information Systems Inc., San Leandro, CA, USA, http //www.mdl. com /products/knowledge /drug data jeport. 

While not convincing from a statishcal perspective, the results in this section are consistent with a trend high-activity molecules published in the past decade of medicinal chemistry literature are more likely to be found in the large, hydrophobic and poor solubility corner of chemical property space. These results are not consistent with, for example, cell-based [41] and median-based [42] partihoning of biologically active compounds however, such analyses were performed in the presence of inactive compounds selected from MDDR[41] or ACD [42], with quite probably unrelated chemotypes. ACD, the Available Chemicals Directory [43], and MDDR, the MDL Drug Data Report [43], are databases commonly used by the pharmaceuhcal industry. 

MDL Drug Data Report, MDL Information Systems, San Leandro,... 

Interestingly, the PRCC is relatively free of compounds that violate Lipinski s Rule of Five (ROF) [15] as shown in Table 13.1. Similar ROF behavior has also been observed by Oprea [16] for other compound databases including the ACD and the MDDR (MDL Drug Data Report, MDL Information Systems, San Leandro, CA). 

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]. 

In recent years, both the electronic access to public documentation sources and the increase in the number of data generated and reported have facilitated the construction of pharmacologically annotated chemical databases. For example, the MDL Drug Data Report (MDDR)... 

We have evaluated the various approaches described above by means of simulated virtual screening searches on the MDL Drug Data Report (MDDR) database. After removal of duplicates and molecules that could not be processed using local software, a total of 102 535 molecules were available for searching. These molecules were represented by 988-bit Tripos Unity 2D fingerprints, and searched using the eleven sets of active compounds detailed in Table 1. 

In the published example, 502 compounds from the MDL Drug Data Report (MDDR) (26) that were active against a GPCR target and also contained a biphenyl tetrazole moiety were used to generated a privileged four-point 3D... 

MDL (2006) MDL drug data report database (accessed December 2006). 

MDL Drug Data Report, MDL ISIS/ HOST software, MDL Information Systems, Inc. http //www.mdl.com/ (2003). 

Matrix assisted laser desorption ionization - time of flight mass spectrometry MDL Drug Data Report Molecular Design Limited Molecular orbital Mass spectrometry Molecular weight National Cancer Institute Neurokinin... 

A reference database of chemical structures, annotated by therapeutic indication or mechanism of action. For the purpose of illustration, we used the MDL Drug Data Report (MDDR) (11) which contains 65,367 molecules organized in 249 sets (tee Note 1). 

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