David S. Palmer

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Random Forest regression (RF), Partial-Least-Squares (PLS) regression, Support Vector Machines (SVM), and Artificial Neural Networks (ANN) were used to develop QSPR models for the prediction of aqueous solubility, based on experimental data for 988 organic molecules. The Random Forest regression model predicted aqueous solubility more accurately than those(More)
This paper attempts to elucidate differences in QSPR models of aqueous solubility (Log S), melting point (Tm), and octanol-water partition coefficient (Log P), three properties of pharmaceutical interest. For all three properties, Support Vector Machine models using 2D and 3D descriptors calculated in the Molecular Operating Environment were the best(More)
Representative molecules from 10 classes of prohibited substances were taken from the World Anti-Doping Agency (WADA) list, augmented by molecules from corresponding activity classes found in the MDDR database. Together with some explicitly allowed compounds, these formed a set of 5245 molecules. Five types of fingerprints were calculated for these(More)
We report methods to predict the intrinsic aqueous solubility of crystalline organic molecules from two different thermodynamic cycles. We find that direct computation of solubility, via ab initio calculation of thermodynamic quantities at an affordable level of theory, cannot deliver the required accuracy. Therefore, we have turned to a mixture of direct(More)
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-property relationship (QSPR) models. The WAAC algorithm is an extension of the modified ant colony algorithm of Shen et al.(More)
The effects of both chronic ethanol treatment and 3 days of ethanol withdrawal on the cyclic adenosine 3':5'-monophosphate (cAMP) response of cerebral cortical slices to norepinephrine (NE) were studied. ED50 cAMP responses for each group were determined using graded doses of NE. Chronic ethanol fed rats displayed subsensitivity to NE. There was a 4.3-fold(More)
High-throughput mass spectrometric (HT-MS) study is the method of choice for monitoring global changes in proteome. Data derived from these studies are meant for further validation and experimentation to discover novel biological insights. Here we evaluate use of relative solvent accessible surface area (rSASA) and DEPTH as indices to assess experimentally(More)
Prior studies indicated that chronic ethanol feeding induced noradrenergic subsensitivity of the cerebral cortex. Sensitivity was measured using the cAMP response of brain slices to norepinephrine (NE). In the present report we investigated the possibility that noradrenergic receptors in a visceral organ might be similarly affected by ethanol feeding. The(More)
Broken cell preparations derived from rat cerebral cortical grey matter were studied cytochemically to localize adenylate cyclase (AC) activity in subcellular organelle membranes. AC activity was localized by visualizing reaction product in brain particulate fractions by electron microscopy. Activity was found in the endoplasmic reticulum, on the inside of(More)
Changes in the sensitivity of the cyclic adenosine 3', 5'-monophosphate response of rat brain cerebral cortical slices to norepinephrine were measured in vitro after the rats received i.p. injections of reserpine (1 mg/kg). Subsensitivity was evident 1 hour after a single reserpine treatment compared with saline controls. However, if reserpine was injected(More)