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11 - Computer Science and Informatics

Aston University

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Output 27 of 68 in the submission

Article title

Increased diversity of libraries from libraries:

chemoinformatic analysis of bis-diazacyclic libraries

Type

D - Journal article

DOI

10.1111/j.1747-0285.2011.01100.x

Title of journal

Chemical biology and drug design

Article number

Volume number

Issue number

First page of article

328

ISSN of journal

1747-0277

Year of publication

2011

URL

http://onlinelibrary.wiley.com/doi/10.1111/j.1747-0285.2011.01100.x/abstract

Number of additional authors

Additional information

<24> This paper provides an improved visual analytics approach for high-throughput chemometrics using non-linear high-dimensional machine-learning techniques that outperform other methods. It is based on a CASE studentship with Pfizer Central Research (value £80,000) and a group at Torrey Pines Institute of Molecular Studies. The software is available to the international academic community for download (http://www1.aston.ac.uk/eas/research/groups/ncrg/resources/netlab/downloads/) under an open-source licence. Projects using this tool were carried out with Daden Ltd. for dstl (david.burden@daden.co.uk), Lein Diagnostics Ltd. (dan.daly@lein-ad.com) and WheelRight (john.catling@wheelright.co.uk) - total value c. £100k.

Interdisciplinary

Cross-referral requested

Research group

A - Nonlinearity and Complexity Research Group

Citation count

Proposed double-weighted

Double-weighted statement

Reserve for a double-weighted output

Non-English

English abstract