MedChem/Biobyte QSAR database

Topics

• Contents of QSAR database
• Layout of QSAR database
• Searching the QSAR database

Contents of QSAR database

For a more in-depth review of the why and how of the database, see our paper Comprehensive Approach to QSAR

The structure of a dataset is best learned through an example. Look at this one by A.Debnath and C.Hansch. The first portion contains descriptive text. The second portion lists the parameters and substituents present.

The commercial version of this database (available for VAX/VMS computers) also contains the complete set of dependent and independent parameter values, and structural information for each compound (SMILES). Many of the equations have been improved, by C.Hansch, from the one given in the original reference.

Layout of QSAR database

The QSAR database consists of over 16,500 datasets. To facilitate browsing, and to provide more focused searching, the database is divided into sub-sections, as shown below. To restrict your searching to a particular section, or just browse the archive files directly, follow the Directory links below the search form.

bio
	pre-octanol
		1901
		1905
		... etc ...
		1961
	octanol-era
		1962
		1963
		... etc ...
		1999
		2000
		2001
phys
	pre-octanol
		1901
		1905
		... etc ...
		1961
	octanol-era
		1962
		1963
		... etc ...
		1999
		2000
		2001

Searching the QSAR database

Search

Basic search
Advanced search

Hints

Numeric information

Numbers are not indexed, so you cannot search for purely numeric strings, e.g.1992 (to find reference by year, follow directory links, as outlined above). Alphanumeric strings, such as ed50 will be found.

Sections

If you are only interested in biological systems, follow the Directory 'bio' link before searching. If your interest is in physical-organic systems, follow the Directory 'phys' link.

Examples

If you are not sure how to proceed, here are a few example searches.