Name of Authors: D. Del Hoyo, Martin Salinas, Alba Lomas, E. Ulzurrun, N. Campillo, C.O.S. Sorzano
Name of Institution: National Center of Biotechnology (CNB-CSIC). Madrid. Spain, Biological Research Center (CIB-CSIC), Madrid, Spain, Institute of Mathematical Sciences (ICMAT-CSIC), Madrid, Spain
e-mail: ddelhoyo@cnb.csic.es
Virtual Drug Screening (VDS) tackles the problem of Drug Discovery by computationally reducing the number of potential pharmacological molecules
which need to be tested experimentally in order to find a new drug. To do so, several approaches have been developed through the years, typically focusing
either on the physicochemical characteristics of the receptor structure (Structure Based Virtual Screening) or those of the potential ligands (Ligand Based
Virtual Screening).
Scipion[1] is a workflow engine particularly well-suited for structural studies of biological macromolecules. Here, we present Scipion-chem, a new branch
oriented to VDS. A total of 11 plugins have already been integrated from the most common programs used in the field (Shcrödinger[2], AutoDock[3] and
Rosetta[4] among others). They can be used through the Scipion Graphic User Interface (GUI) to execute and analyse typical VDS tasks. In addition, we have
developed several consensus protocols, which combine results from the different integrated programs in order to generate more robust predictions. On the
backstage, Scipion also facilitates the interoperability of those different software, while tracking all the intermediate files, parameters and user decisions.
In summary, in this communication we present Scipion-chem, an accessible, interoperable and traceable platform which provides the user all the tools needed
for carrying out a successful VDS workflow. Scipion-chem is openly available at https://github.com/scipion-chem
