Dataset Information

Script of Scripts: A pragmatic workflow system for daily computational research.

ABSTRACT: Computationally intensive disciplines such as computational biology often require use of a variety of tools implemented in different scripting languages and analysis of large data sets using high-performance computing systems. Although scientific workflow systems can powerfully organize and execute large-scale data-analysis processes, creating and maintaining such workflows usually comes with nontrivial learning curves and engineering overhead, making them cumbersome to use for everyday data exploration and prototyping. To bridge the gap between interactive analysis and workflow systems, we developed Script of Scripts (SoS), an interactive data-analysis platform and workflow system with a strong emphasis on readability, practicality, and reproducibility in daily computational research. For exploratory analysis, SoS has a multilanguage scripting format that centralizes otherwise-scattered scripts and creates dynamic reports for publication and sharing. As a workflow engine, SoS provides an intuitive syntax for creating workflows in process-oriented, outcome-oriented, and mixed styles, as well as a unified interface for executing and managing tasks on a variety of computing platforms with automatic synchronization of files among isolated file systems. As illustrated herein by real-world examples, SoS is both an interactive analysis tool and pipeline platform suitable for different stages of method development and data-analysis projects. In particular, SoS can be easily adopted in existing data analysis routines to substantially improve organization, readability, and cross-platform computation management of research projects.

SUBMITTER: Wang G

PROVIDER: S-EPMC6411228 | biostudies-literature | 2019 Feb

REPOSITORIES: biostudies-literature

ACCESS DATA

Publications

Script of Scripts: A pragmatic workflow system for daily computational research.

Wang Gao G Peng Bo B

PLoS computational biology 20190227 2

Computationally intensive disciplines such as computational biology often require use of a variety of tools implemented in different scripting languages and analysis of large data sets using high-performance computing systems. Although scientific workflow systems can powerfully organize and execute large-scale data-analysis processes, creating and maintaining such workflows usually comes with nontrivial learning curves and engineering overhead, making them cumbersome to use for everyday data exp ...[more]

PMID: 30811390

Similar Datasets

Project description:BACKGROUND:The last years have seen a renaissance of the vaccine area, driven by clinical needs in infectious diseases but also chronic diseases such as cancer and autoimmune disorders. Equally important are technological improvements involving nano-scale delivery platforms as well as third generation adjuvants. In parallel immunoinformatics routines have reached essential maturity for supporting central aspects in vaccinology going beyond prediction of antigenic determinants. On this basis computational vaccinology has emerged as a discipline aimed at ab-initio rational vaccine design.Here we present a computational workflow for implementing computational vaccinology covering aspects from vaccine target identification to functional characterization and epitope selection supported by a Systems Biology assessment of central aspects in host-pathogen interaction. We exemplify the procedures for Epstein Barr Virus (EBV), a clinically relevant pathogen causing chronic infection and suspected of triggering malignancies and autoimmune disorders. RESULTS:We introduce pBone/pView as a computational workflow supporting design and execution of immunoinformatics workflow modules, additionally involving aspects of results visualization, knowledge sharing and re-use. Specific elements of the workflow involve identification of vaccine targets in the realm of a Systems Biology assessment of host-pathogen interaction for identifying functionally relevant targets, as well as various methodologies for delineating B- and T-cell epitopes with particular emphasis on broad coverage of viral isolates as well as MHC alleles.Applying the workflow on EBV specifically proposes sequences from the viral proteins LMP2, EBNA2 and BALF4 as vaccine targets holding specific B- and T-cell epitopes promising broad strain and allele coverage. CONCLUSION:Based on advancements in the experimental assessment of genomes, transcriptomes and proteomes for both, pathogen and (human) host, the fundaments for rational design of vaccines have been laid out. In parallel, immunoinformatics modules have been designed and successfully applied for supporting specific aspects in vaccine design. Joining these advancements, further complemented by novel vaccine formulation and delivery aspects, have paved the way for implementing computational vaccinology for rational vaccine design tackling presently unmet vaccine challenges.

Project description:BACKGROUND:The experimental screening of compound collections is a common starting point in many drug discovery projects. Successes of such screening campaigns critically depend on the quality of the screened library. Many libraries are currently available from different vendors yet the selection of the optimal screening library for a specific project is challenging. We have devised a novel workflow for the rational selection of project-specific screening libraries. RESULTS:The workflow accepts as input a set of virtual candidate libraries and applies the following steps to each library: (1) data curation; (2) assessment of ADME/T profile; (3) assessment of the number of promiscuous binders/frequent HTS hitters; (4) assessment of internal diversity; (5) assessment of similarity to known active compound(s) (optional); (6) assessment of similarity to in-house or otherwise accessible compound collections (optional). For ADME/T profiling, Lipinski's and Veber's rule-based filters were implemented and a new blood brain barrier permeation model was developed and validated (85 and 74 % success rate for training set and test set, respectively). Diversity and similarity descriptors which demonstrated best performances in terms of their ability to select either diverse or focused sets of compounds from three databases (Drug Bank, CMC and CHEMBL) were identified and used for diversity and similarity assessments. The workflow was used to analyze nine common screening libraries available from six vendors. The results of this analysis are reported for each library providing an assessment of its quality. Furthermore, a consensus approach was developed to combine the results of these analyses into a single score for selecting the optimal library under different scenarios. CONCLUSIONS:We have devised and tested a new workflow for the rational selection of screening libraries under different scenarios. The current workflow was implemented using the Pipeline Pilot software yet due to the usage of generic components, it can be easily adapted and reproduced by computational groups interested in rational selection of screening libraries. Furthermore, the workflow could be readily modified to include additional components. This workflow has been routinely used in our laboratory for the selection of libraries in multiple projects and consistently selects libraries which are well balanced across multiple parameters.Graphical abstract.

Dataset Information

Script of Scripts: A pragmatic workflow system for daily computational research.

Publications

Script of Scripts: A pragmatic workflow system for daily computational research.

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets