Compound availability databases Available Chemicals Directory

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. 

The compound collections used to select the desired fragments were the 2001 version of ACD (Available Chemicals Directory) which contains 267 compounds, and a database of 1.6 M compounds from 23 chemical vendors. Removing duplicates from both databases yields 1.79 M compounds. 

The 3-point and 4-point pharmacophore methods can be used to analyse and compare different sets of compounds and databases. Figure 7 illustrates the 4-point pharmacophores for the MDDR database [25], the Available Chemical Directory (ACD) [25], a company registry database and a set of combinatorial libraries reported by Mason and co-workers [7, 11, 13]. Previous studies [3] had shown the increase in resolution possible using 4-point instead of 3-point pharmacophores. 

Symyx also runs the Available Chemicals Directory, launched originally by ACD Labs as a merged database of chemical supplier catalogues with structure search capability. The database provides access to over 1 million commercially available chemical compounds. The original concept has been extensively developed with the addition of other freely available software packages. 

There is a wealth of databases that code available compounds typically in the two-dimensional standard data (2D-SD) format including connectivity from MACCS (32, 64). The most common databases are the Available Chemicals Directory (ACD) (42), Spresi (65), Chemical Abstracts Database (66), and the National Cancer Institute Database (67, 68). Many vendors of chemicals also provide searchable databases with 2D-structure and... 

To access the usefulness of the developed model, the overall solubility for the compounds within the World Drug Index (WDI) [64] and the Available Chemical Directory (ACD) [63] databases were calculated. After filtering both databases with the same criteria as used for datasets A and B, the aqueous solubility of the remaining compounds were predicted. To... 

Storage and retrieval of two- and three-dimensional chemical structures with substructure search capability. Available chemical databases include ACD (available chemicals directory, >71,000 compounds), Derwent Standard Drug File (37,800 compounds). Drug Data Report (>20,000 compounds) and a pAa file (10,700 literature values). 

At this point, which we hope to reach by the end of 1987 or soon after, our major objectives will be met. However, we still have manyplans for ABACUS if the effort can be spared. We are making the Fine Chemicals Directory available on OSAC and expect to be adding several other substantial databases over the next year. We hope to integrate our analytical sample request system with ABACUS to provide substructure access to analytical and physico-chemical data. We are adding procedures to summarise data and, if needed, to interface with RS/1. And we plan to extend the scope of ABACUS to include data other than routine screening data on compounds. 

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