Výsledky vyhledávání - "Mitchell John BO"

Akademický článek

Is EC class predictable from reaction mechanism?

Publikováno v: BMC Bioinformatics, Vol 13, Iss 1, p 60 (2012)

Abstract Background We investigate the relationships between the EC (Enzyme Commission) class, the associated chemical reaction, and the reaction mechanism by building predictive models using Support Vector Machine (SVM), Random Forest (RF) and k-Nea

Externí odkaz: https://doaj.org/article/9e8130c48f394c4e8b887e36403790c1

Zobrazit plný text záznamu

Akademický článek

Predicting the mechanism of phospholipidosis

Autor: Lowe Robert, Mussa Hamse Y, Nigsch Florian, Glen Robert C, Mitchell John BO

Publikováno v: Journal of Cheminformatics, Vol 4, Iss 1, p 2 (2012)

Abstract The mechanism of phospholipidosis is still not well understood. Numerous different mechanisms have been proposed, varying from direct inhibition of the breakdown of phospholipids to the binding of a drug compound to the phospholipid, prevent

Externí odkaz: https://doaj.org/article/5de8f13e3a304253ab9cc5d1eac4a033

Zobrazit plný text záznamu

Akademický článek

Simultaneous feature selection and parameter optimisation using an artificial ant colony: case study of melting point prediction

Autor: Nigsch Florian, Palmer David S, O'Boyle Noel M, Mitchell John BO

Publikováno v: Chemistry Central Journal, Vol 2, Iss 1, p 21 (2008)

Abstract Background We present a novel feature selection algorithm, Winnowing Artificial Ant Colony (WAAC), that performs simultaneous feature selection and model parameter optimisation for the development of predictive quantitative structure-propert

Externí odkaz: https://doaj.org/article/5efd60afbf034525845dfb219d86f630

Zobrazit plný text záznamu

Akademický článek

A novel hybrid ultrafast shape descriptor method for use in virtual screening

Autor: Mitchell John BO, Nigsch Florian, Cannon Edward O

Publikováno v: Chemistry Central Journal, Vol 2, Iss 1, p 3 (2008)

Abstract Background We have introduced a new Hybrid descriptor composed of the MACCS key descriptor encoding topological information and Ballester and Richards' Ultrafast Shape Recognition (USR) descriptor. The latter one is calculated from the momen

Externí odkaz: https://doaj.org/article/ced4c04ffdee40db9c42fdf7670b7752

Zobrazit plný text záznamu

Akademický článek

Scoring functions and enrichment: a case study on Hsp90

Autor: Mitchell John BO, Konstantinou-Kirtay Chrysi, Lumley James A

Publikováno v: BMC Bioinformatics, Vol 8, Iss 1, p 27 (2007)

Abstract Background The need for fast and accurate scoring functions has been driven by the increased use of in silico virtual screening twinned with high-throughput screening as a method to rapidly identify potential candidates in the early stages o

Externí odkaz: https://doaj.org/article/e2024fb762c44eba8cc9cb290f8021ac

Zobrazit plný text záznamu

Akademický článek

Communication and re-use of chemical information in bioscience

Autor: Mitchell John BO, Murray-Rust Peter, Rzepa Henry S

Publikováno v: BMC Bioinformatics, Vol 6, Iss 1, p 180 (2005)

Abstract The current methods of publishing chemical information in bioscience articles are analysed. Using 3 papers as use-cases, it is shown that conventional methods using human procedures, including cut-and-paste are time-consuming and introduce e

Externí odkaz: https://doaj.org/article/e2a776e771464810a6f0fb1bdd0c6f13

Zobrazit plný text záznamu