Search Results - "Irwin, J W"

Imputation of Assay Bioactivity Data Using Deep Learning by Whitehead, T. M, Irwin, B. W. J, Hunt, P, Segall, M. D, Conduit, G. J

“…We describe a novel deep learning neural network method and its application to impute assay pIC50 values. Unlike conventional machine learning approaches, this…”
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Estimating Atomic Contributions to Hydration and Binding Using Free Energy Perturbation by Irwin, Benedict W. J, Huggins, David J

“…We present a general method called atom-wise free energy perturbation (AFEP), which extends a conventional molecular dynamics free energy perturbation (FEP)…”
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Practical Applications of Deep Learning To Impute Heterogeneous Drug Discovery Data by Irwin, Benedict W J, Levell, Julian R, Whitehead, Thomas M, Segall, Matthew D, Conduit, Gareth J

“…Contemporary deep learning approaches still struggle to bring a useful improvement in the field of drug discovery because of the challenges of sparse, noisy,…”
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Large-Scale Study of Hydration Environments through Hydration Sites by Irwin, Benedict W. J, Vukovic, Sinisa, Payne, Michael C, Huggins, David J

“…Hydration sites are locations of interest to water and they can be used to classify the behavior of water around chemical motifs commonly found on the surface…”
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Efficiently Differentiating Agonists and Competitive Antagonists for Weak Allosteric Protein–Ligand Interactions with Linear Response Theory by Davolio, Anthony J., J. Jankowski, Wojciech, Várnai, Csilla, Irwin, Benedict W. J., Payne, Michael C., Chau, Pak-Lee

“…What makes an agonist and a competitive antagonist? In this work, we aim to answer this question by performing parallel tempering Monte Carlo simulations on…”
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An Open Drug Discovery Competition: Experimental Validation of Predictive Models in a Series of Novel Antimalarials by Tse, Edwin G, Aithani, Laksh, Anderson, Mark, Cardoso-Silva, Jonathan, Cincilla, Giovanni, Conduit, Gareth J, Galushka, Mykola, Guan, Davy, Hallyburton, Irene, Irwin, Benedict W. J, Kirk, Kiaran, Lehane, Adele M, Lindblom, Julia C. R, Lui, Raymond, Matthews, Slade, McCulloch, James, Motion, Alice, Ng, Ho Leung, Öeren, Mario, Robertson, Murray N, Spadavecchio, Vito, Tatsis, Vasileios A, van Hoorn, Willem P, Wade, Alexander D, Whitehead, Thomas M, Willis, Paul, Todd, Matthew H

“…The Open Source Malaria (OSM) consortium is developing compounds that kill the human malaria parasite, Plasmodium falciparum, by targeting PfATP4, an essential…”
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Functional movements of the GABA type A receptor by Várnai, Csilla, Irwin, B W J, Payne, M C, Csányi, Gábor, Chau, P-L

“…We have performed a parallel tempering crankshaft motion Monte Carlo simulation on a model of the GABA type A receptor with the aim of exploring a wide variety…”
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Deep imputation on large‐scale drug discovery data by Irwin, Benedict W. J., Whitehead, Thomas M., Rowland, Scott, Mahmoud, Samar Y., Conduit, Gareth J., Segall, Matthew D.

“…More accurate predictions of the biological properties of chemical compounds would guide the selection and design of new compounds in drug discovery and help…”
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Ionisation and the effect of absorption enhancers on transport of salicylic acid through silastic rubber and human skin by Smith, J.C, Irwin, W.J

“…Propose: to investigate if salicylic acid (SA)-permeation through excised human skin (HS) and silastic rubber (SR) conforms to the pH-hypothesis and to assess…”
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Application of machine learning to mapping primary causal factors in self reported safety narratives by Robinson, S.D., Irwin, W.J., Kelly, T.K., Wu, X.O.

“…•Application of natural language processing techniques to safety report narratives.•Compares human-coded primary-cause analysis with narrative…”
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A New Rapidly Absorbed Paracetamol Tablet Containing Sodium Bicarbonate. II. Dissolution Studies and In Vitro In Vivo Correlation by Rostami-Hodjegan, A., Shiran, M. R., Tucker, G. T., Conway, B. R., Irwin, W. J., Shaw, L. R., Grattan, T. J.

“…ABSTRACT The objective of this study was to compare the in vitro dissolution profile of a new rapidly absorbed paracetamol tablet containing sodium bicarbonate…”
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Transdermal macromolecular delivery : Real-time visualization of iontophoretic and chemically enhanced transport using two-photon excitation microscopy by GREWAL, B. S, NAIK, A, IRWIN, W. J, GOORIS, G, DE GRAUW, C. J, GERRITSEN, H. G, BOUWSTRA, J. A

“…To investigate the transdermal delivery of a model macromolecule by passive and iontophoretic means following pretreatment with C12-penetration enhancers and…”
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Low intensity ultrasound as a probe to elucidate the relative follicular contribution to total transdermal absorption by MEIDAN, V. M, DOCKER, M, WALMSLEY, A. D, IRWIN, W. J

“…To investigate the effect of ultrasound on the histological integrity and permeability properties of whole rat skin in vitro. A defined, field-free source of…”
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Ultrasound-enhanced diffusion into coupling gel during phonophoresis of 5-fluorouracil by Meidan, V.M, Walmsley, A.D, Docker, M.F, Irwin, W.J

“…Purpose: To investigate the competitive transport across skin and back-diffusion of 5-fluorouracil into coupling gel under the influence of ultrasound,…”
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Protection of the enzyme l-asparaginase during lyophilisation—a molecular modelling approach to predict required level of lyoprotectant by Ward, K.R, Adams, G.D.J, Alpar, H.O, Irwin, W.J

“…Many novel therapeutic agents are proteins and peptides which need stabilisation due to their inherent instability in aqueous solution. Freeze-drying is an…”
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The Development of a Modified Dissolution Method Suitable for Investigating Powder Mixtures by Shaw, L. R., Irwin, W. J., Grattan, T. J., Conway, B. R.

“…ABSTRACT A novel dissolution method was developed, suitable for powder mixtures, based on the USP basket apparatus. The baskets were modified such that the…”
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GABA receptor associated protein changes the electrostatic environment around the GABA type A receptor by Irwin, Benedict W. J., Wanjura, Clara C., Molnar, Daniel, Rutter, Michael J., Payne, Michael C., Chau, P.‐L.

“…We have performed fully atomistic molecular dynamics simulations of the intracellular domain of a model of the GABAA receptor with and without the GABA…”
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Interactions of phosphodiester and phosphorothioate oligonucleotides with intestinal epithelial Caco-2 cells by BECK, G. F, IRWIN, W. J, NICKLIN, P. L, AKHTAR, S

“…Oral bioavailability for antisense oligonucleotides has recently been reported but the mechanistic details are not known. The proposed oral delivery of nucleic…”
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Phonophoresis of hydrocortisone with enhancers: an acoustically defined model by Meidan, V.M, Docker, M.F, Walmsley, A.D, Irwin, W.J

“…The aim of the study was to define an acoustic model to determine the effect of ultrasound on the penetration of hydrocortisone through whole rat skin…”
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Prediction of GABARAP interaction with the GABA type A receptor by Irwin, B.W.J., Vukovič, Siniša, Payne, M.C., ElGamacy, Mohammad, Chau, P.‐L.

“…We have performed docking simulations on GABARAP interacting with the GABA type A receptor using SwarmDock. We have also used a novel method to study hydration…”
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