What is AutoT&T?
The Automatic Tailoring and Transplanting (AutoT&T) method is developed as a versatile computational tool for automatic lead optimization as well as lead discovery in molecular-targeted drug design. This method detects suitable fragments on reference molecules and then transplants them onto the given lead compound to generate new ligand molecules. Binding affinities, synthetic feasibilities, and drug-likeness properties are also evaluated to select the promising candidates for further consideration.
AutoT&T represents a new category of de novo design method. Compared to conventional build-up methods, it has the following technical advantages:
AutoT&T version 2
The original version of AutoT&T was published in 2011. Significant improvements have been made since then. The new version, i.e. AutoT&T2, is faster by up to a few thousand folds in a multi-round optimization job. New applications are also implemented in AutoT&T2, for example, performing structural crossover among multiple lead molecules or design of ligand molecules from scratch. Please refer to our latest publication or the user manual for more details.
Click this link for a copy of the user manual of AutoT&T2, [User manual of AutoT&T2]
Obtain the AutoT&T2 software suite
The AutoT&T2 software suite is now available under a modest license fee. The license fee is collected for non-profit purpose, e.g. maintenance and personnel cost. Different license fees apply to different categories of users:
To obtain the AutoT&T2 software suite, please go to the following [REGISTRATION] page, select the correct category (i.e. academic/government or commercial) and fill in necessary contact information. Upon registration, an end-user license agreement must be signed for copyright protection. Then, we will provide you a formal invoice with payment information. Once we receive the payment, we will send you through e-mail further instruction on downloading the AutoT&T2 software suite.
The AutoT&T2 suite includes the source codes and executable codes (for Linux and Windows platforms) of all major functions, the user manual, and the necessary material for running the several demo examples described in our publication. It is provided as a TAR.gz package (155 MB in size).