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MetaScore: A novel machine-learning based approach to improve traditional scoring functions for scoring protein-protein docking conformations

By |2022-11-03T09:58:05+01:00October 9, 2021|Publications|

We present here MetaScore, a new machine-learning based approach to improve the scoring of docked conformations. MetaScore utilizes a random forest (RF) classifier trained to distinguish near-native from non-native conformations using a rich set of features extracted from the respective protein-protein interfaces. These include physico-chemical properties, energy terms, interaction propensity-based features, geometric properties, interface topology features, evolutionary conservation and also scores produced by traditional scoring functions (SFs).

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Webinar: MDAnalysis; interoperable analysis of biomolecular simulations in Python (2021-10-12)

By |2023-06-19T12:16:15+01:00September 20, 2021|Webinars|

The MDAnalysis developers provide an overview of this package and its latest release.

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Perspectives on automated composition of workflows in the life sciences

By |2022-11-03T09:58:05+01:00September 7, 2021|Publications|

This article summarizes a recent Lorentz Center workshop dedicated to automated composition of workflows in the life sciences. We survey previous initiatives to automate the composition process, and discuss the current state of the art and future perspectives. We start by drawing the “big picture” of the scientific workflow development life cycle, before surveying and discussing current methods, technologies and practices for semantic domain modelling, automation in workflow development, and workflow assessment. Finally, we derive a roadmap of individual and community-based actions to work toward the vision of automated workflow development in the forthcoming years.

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ISO 23494: Biotechnology – Provenance Information Model for Biological Specimen and Data.

By |2022-11-03T09:58:06+01:00July 9, 2021|Publications|

This project aims to develop a comprehensive W3C PROV based provenance information standard intended for the biomedical research domain.

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Integrating quantitative proteomics with accurate genome profiling of transcription factors by greenCUT&RUN

By |2022-11-03T09:58:06+01:00May 21, 2021|Publications|

Genome-wide localization of chromatin and transcription regulators can be detected [...]

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