Two separate user interfaces, namely structure view and table view, are set up to process compound structure and bioassay data respectively. The toolbars are arranged to guide the user through all the processes seamlessly.

2、Convenient structure validation

The recognized structure and the original structure can be viewed side by side in the same posture. Arrow keys can be used to walk through current compound list for comparison. With these functions, fast structure validation can be achieved.

3、Strong structure search capability

Built-in full-featured structure editor, which can edit the few misidentified structures

The “automatic example ID generation” mode enables the user to generate successive example IDs based on certain rules, which tremendously reduces the burden of example ID filling.

Under the Table view working mode, biological assay data can be extracted from user-specified tables and loaded to example compound structures according to example IDs, producing data table ready for SAR analysis.

The selection toolbars on the left allow users to select/deselect all, invert current selection, select example compounds only, save current selection as set, or load selection from set. When used with Search structure module, users have enormous flexibility to select compounds of interest for SAR analysis.

The View selected module provides comprehensive cardview SAR analysis capabilities: show/hide specified properties, sort compounds by properties, edit properties on the fly, jump to original location in the document. When used with the Search structure module, instant SAR analysis on selected compounds can be performed.

9、Data download

1.Parse chemical structures in patent PDFs

drag and drop the local pdf file to the document area, click Start Recognition, and jump to the My Task panel to check the task status. The process will tag and convert all chemical structure pictures in the patent to a standard chemical structure format.

2.Add Example ID for example compound

click the load button behind the task to enter the main interface of PatMap. In the structure view, users can manually add Example IDs for example compounds one by one, or use the Example ID generation tool to automatically generate continuous Example IDs. The Example ID of the example compound will be used to extract the data from the biological activity data table and add it as an attribute to the structure of the corresponding example compound.

3.Correlating chemical structures with biological activity data

switch to the table view, and the user can follow the process to cut out the table image that needs to be parsed, and parse it into the original table data. Then edit and correct the original data to generate a data table that meets the entry requirements. Finally, the user can bring the corrected table data into the structure of the example compound with one click to generate the SAR table of interest to the user.

4.SAR analysis

switch to the structure view, the user can select the compound of interest through the structure search, and then perform card-style SAR analysis on the selected panel. Alternatively, users can click the Download Molecule button in the upper right corner to download example compounds in SDF (recommended) or XLS format. SDF files contain structure and bioactivity data and can be loaded into any cheminformatics tool for SAR analysis.