Public (Q) SAR services, integrated modeling environments, and model repositories on the web: state of the art and perspectives for future development
Abstract Thousands of (Quantitative) Structure‐Activity Relationships (Q) SAR models have
been described in peer‐reviewed publications; however, this way of sharing seldom makes …
been described in peer‐reviewed publications; however, this way of sharing seldom makes …
Advances in distributed computing with modern drug discovery
Introduction: Computational chemistry dramatically accelerates the drug discovery process
and high-performance computing (HPC) can be used to speed up the most expensive …
and high-performance computing (HPC) can be used to speed up the most expensive …
UNICORE—from project results to production grids
The UNICORE Grid-technology provides a seamless, secure and intuitive access to
distributed Grid resources. In this paper we present the recent evolution from project results …
distributed Grid resources. In this paper we present the recent evolution from project results …
QSAR DataBank-an approach for the digital organization and archiving of QSAR model information
Background Research efforts in the field of descriptive and predictive Quantitative Structure-
Activity Relationships or Quantitative Structure–Property Relationships produce around one …
Activity Relationships or Quantitative Structure–Property Relationships produce around one …
OWL-WS: a workflow ontology for dynamic grid service composition
S Beco, B Cantalupo, L Giammarino… - … Conference on e …, 2005 - ieeexplore.ieee.org
Semantic grid is becoming a key enabler for next generation grid and the need of supporting
process description and enactment, by means of composition of multiple resources …
process description and enactment, by means of composition of multiple resources …
Advances in cheminformatics methodologies and infrastructure to support the data mining of large, heterogeneous chemical datasets
In recent years, there has been an explosion in the availability of publicly accessible
chemical information, including chemical structures of small molecules, structure-derived …
chemical information, including chemical structures of small molecules, structure-derived …
Open computing grid for molecular science and engineering
Grid is an emerging infrastructure for distributed computing that provides secure and
scalable mechanisms for discovering and accessing remote software and data resources …
scalable mechanisms for discovering and accessing remote software and data resources …
Chemomentum-UNICORE 6 based infrastructure for complex applications in science and technology
B Schuller, B Demuth, H Mix, K Rasch… - Euro-Par 2007 …, 2008 - Springer
Abstract Chemomentum, Grid Services based Environment to enable Innovative Research,
is an end-user focused approach to exploit Grid computing for diverse application domains …
is an end-user focused approach to exploit Grid computing for diverse application domains …
Modeling the Toxicity of Chemicals to Tetrahymena pyriformis Using Heuristic Multilinear Regression and Heuristic Back-Propagation Neural Networks
During the last years, considerable effort has been devoted to model the toxicity of
chemicals to Tetrahymena pyriformis for medium and large sized data sets using various …
chemicals to Tetrahymena pyriformis for medium and large sized data sets using various …
Develo** science gateways for drug discovery in a grid environment
Background Methods for in silico screening of large databases of molecules increasingly
complement and replace experimental techniques to discover novel compounds to combat …
complement and replace experimental techniques to discover novel compounds to combat …