In this work we have developed a multi-tiered computational platform to study protein-drug interactions. At the beginning of the workflow more efficient and less accurate methods are used to enable large libraries of proteins in many conformations and massive chemical libraries to be screened. At each subsequent step in the workflow a subset of input data is investigated with increased accuracy and more computationally expensive methods. We demonstrate the developed workflow with the investigation of the lymphocyte-specific kinase LCK, which is implicated as a drug target in many cancers and also known to have toxic effects when unintentionally targeted. Several LCK states and conformations are investigated using molecular docking and generalized Born and surface area continuum solvation (MM/GBSA). Different variations in the drug screening process provide unique results that may elucidate the biological mechanisms underlying the drug interactions.
|Number of pages||10|
|Journal||Procedia Computer Science|
|State||Published - 2017|
|Event||International Conference on Computational Science ICCS 2017 - Zurich, Switzerland|
Duration: Jun 12 2017 → Jun 14 2017
Bibliographical notePublisher Copyright:
© 2017 The Authors. Published by Elsevier B.V.
ASJC Scopus subject areas
- Computer Science (all)