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- David J. Livingstone, David W. Salt
- Journal of medicinal chemistry
- 2005

It is common practice to calculate large numbers of molecular descriptors, apply variable selection procedures to reduce the numbers, and then construct multiple linear regression (MLR) models with biological activity. The significance of these models is judged using the usual statistical tests. Unfortunately, these tests are not appropriate under these… (More)

- David J. Livingstone, Martyn G. Ford, Jarmo J. Huuskonen, David W. Salt
- Journal of Computer-Aided Molecular Design
- 2001

It has been shown that water solubility and octanol/water partition coefficient for a large diverse set of compounds can be predicted simultaneously using molecular descriptors derived solely from a two dimensional representation of molecular structure. These properties have been modelled using multiple linear regression, artificial neural networks and a… (More)

- Andrew M. Davis, Peter J. H. Webborn, David W. Salt
- Drug metabolism and disposition: the biological…
- 2000

The optimization of pharmacokinetic properties remains one of the most challenging aspects of drug design. Key parameters, clearance and volume of distribution, are multifactorial, which makes deriving structure-pharmacokinetic relationships difficult. The correction of clearance and volume of distribution for the unbound fraction in plasma is one approach… (More)

- David W. Salt, Brian D. Hudson, Lee Banting, Matthew J.C. Ellis, Martyn G. Ford
- Journal of medicinal chemistry
- 2005

A novel molecular dynamics (MD) analysis algorithm, DASH, is introduced in this paper. DASH has been developed to utilize the sequential nature of MD simulation data. By adjusting a set of parameters, the sensitivity of DASH can be controlled, allowing molecular motions of varying magnitudes to be detected or ignored as desired, with no knowledge of the… (More)

- David W. Salt, Subhash Ajmani, Ray Crichton, David J. Livingstone
- Journal of Chemical Information and Modeling
- 2007

Variable selection methods are routinely applied in regression modeling to identify a small number of descriptors which "best" explain the variation in the response variable. Most statistical packages that perform regression have some form of stepping algorithm that can be used in this identification process. Unfortunately, when a subset of p variables… (More)

- Christian Kramer, Christofer S. Tautermann, +4 authors Timothy Clark
- Journal of Chemical Information and Modeling
- 2009

Multiple linear regression is a major tool in computational chemistry. Although it has been used for more than 30 years, it has only recently been noted within the cheminformatics community that the standard F-values used to assess the significance of the resulting models are inappropriate in situations where the variables included in a model are chosen… (More)

This collection of papers presents a very wide range of findings both empirical and conceptual, as its sub-title suggests. It is undoubtedly an essential textbook for anyone interested in the study of consciousness whatever their background. Some of the papers in this collection are destined to become classic foundational studies in the emerging study of… (More)

- David W. Salt, Laura Maccari, Maurizio Botta, Martyn G. Ford
- Journal of Computer-Aided Molecular Design
- 2004

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