PTools: an opensource molecular docking library

Adrien Saladin, Sébastien Fiorucci, Pierre Poulain, Chantal Prévost, Martin Zacharias
2009 BMC Structural Biology  
Macromolecular docking is a challenging field of bioinformatics. Developing new algorithms is a slow process generally involving routine tasks that should be found in a robust library and not programmed from scratch for every new software application. Results: We present an object-oriented Python/C++ library to help the development of new docking methods. This library contains low-level routines like PDB-format manipulation functions as well as high-level tools for docking and analyzing
more » ... We also illustrate the ease of use of this library with the detailed implementation of a 3-body docking procedure. Conclusion: The PTools library can handle molecules at coarse-grained or atomic resolution and allows users to rapidly develop new software. The library is already in use for protein-protein and protein-DNA docking with the ATTRACT program and for simulation analysis. This library is freely available under the GNU GPL license, together with detailed documentation.
doi:10.1186/1472-6807-9-27 pmid:19409097 pmcid:PMC2685806 fatcat:u4y3mba56vhwjfphag53ovig5u