.png){kind=icon}
.png){kind=icon}
Return
Scaling Predictive Modeling in Drug Development with Cloud Computing
.png){kind=icon}
PRE
AI
DOI：10.1021/ci500580y.png)
.png){kind=icon}
Original request for help.png){kind=icon}
Share.png){kind=icon}
Save
Abstract
En 中文
Growing data sets with increased time for analysis is hampering predictive modeling in drug discovery. Model building can be carried out on high-performance computer clusters, but these can be expensive to purchase and maintain. We have evaluated ligand-based modeling on cloud computing resources where computations are parallelized and run on the Amazon Elastic Cloud. We trained models on open data sets of varying sizes for the end points logP and Ames mutagenicity and compare with model building parallelized on a traditional high-performance computing cluster. We show that while high-performance computing results in faster model building, the use of cloud computing resources is feasible for large data sets and scales well within cloud instances. An additional advantage of cloud computing is that the costs of predictive models can be easily quantified, and a choice can be made between speed and economy. The easy access to computational resources with no up-front investments makes cloud computing an attractive alternative for scientists, especially for those without access to a supercomputer, and our study shows that it enables cost-efficient modeling of large data sets on demand within reasonable time.
Keywords:
SIGNATURE MOLECULAR DESCRIPTOR
DEVELOPMENT KIT CDK
SOURCE JAVA LIBRARY
QUANTITATIVE STRUCTURE
AQUEOUS SOLUBILITY
HIGH-PERFORMANCE
QSAR
DISCOVERY
CARCINOGENICITY
FRAMEWORK
AI Summary
Key information extracted from the uploaded paper, including a brief overview, abstract, background, key highlights, visual analysis, and future outlook.
Journal
IF:
5.3
Papers:
9.1K
Citations:
4.0W