CASBIOACTIVITY (file label CASBIOACTIVI)

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CASBIOACTIVITY (file label CASBIOACTIVI)

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Introduction

The CASBIOACTIVI file contains CAS-registered substances that have either one or more Structure-Activity Relationship assays, ADME assays, or Toxicity assays reported. As of September, the file contains more than 5.4 million records resourced from global key patent offices and over 7,000 peer reviewed scientific journals. The data will be updated twice weekly. The file is available in the following STN Clusters: BIOSCIENCE, MEDICINE, PHARMACOLOGY, STRUCTURE, and TOXICOLOGY.

Characteristics of a CASBIOACTIVITY Record

There are two sections to any CASBIOACTIVITY record (see Figure 1). Each record will have a Header section which will include the fields of: Ligand Registry Number (/RN), the Ligand Entry Date (/ED), Property Files (/PF), and when available Chemical Name (/CN), Ligand InChi String and Ligand InChi Key (/INKY).

CASBIOACTIVITY-Figure1.png
Figure 1: Sections of a CASBIOACTIVI Record

Below the Header, the Property Table(s) are presented. There are three types of property tables available: Structure Activity Relationship Property Table (SARPROP), ADME Property Table (ADMEPROP), and Toxicity Property Table (TOXPROP). The Property table will include an assay count, data source citation, and tabular presentation of several data components of a given table. Further assay details may be found by clicking the Assay button presented in the table (see Figure 2).

CASBIOACTIVITY-Figure2.png
Figure 2: Assay Details Window

Search

All searchable text fields allow right hand truncation. The basic index will search the header record fields (with exception of Ligand InChi String) and individual property table fields (with exception of assay count fields).  For specific property table search fields available, please see the Database Summary Sheet.

You may crossover answers to REGISTRY or traverse the reverse direction and crossover answers from REGISTRY to CASBIOACTIVI to see available life science data for an answer set of Registry Numbers. With a crossover answer set, the Property File field is convenient way to quickly filter the answer set down to substances with a given set of property tables available.

Display

The CASBIOACTIVI file has a limited set of pre-defined displays which address presenting each property table (SARPROP, ADMEPROP, TOXPROP) or displaying HIT results. You may request individual property tables to be displayed when available by entering => D <insert table name> at the command line. A SARPROP display was used in Figure 1. Individual fields may be custom displayed in any combination. If the field was part of the record header, you will see just that field displayed. If the individual field(s) were a component of the property table, a mini-table (see Figure 3) will be presented with data for the requested field(s).

CASBIOACTIVITY-Figure3.png
Figure 3: Mini-Table Presentation of SPAR Field Data

If a display request is made with no field or table value, e.g., D L1 1, the RN is returned by default. The common "ALL" display is not currently supported. To see all, request display of each table: => D SARPROP AMDEPROP TOXPROP.

A significant amount of the data is available for use with Select and Analyze features. For specific fields available, please see the Database Summary Sheet.