Search Results - "Cosgrove, David A."

Matched Molecular Pairs as a Guide in the Optimization of Pharmaceutical Properties; a Study of Aqueous Solubility, Plasma Protein Binding and Oral Exposure by Leach, Andrew G, Jones, Huw D, Cosgrove, David A, Kenny, Peter W, Ruston, Linette, MacFaul, Philip, Wood, J. Matthew, Colclough, Nicola, Law, Brian

“…By identifying every pair of molecules that differ only by a particular, well-defined, structural transformation in a database of measured properties and…”
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Scaffold Hopping Using Clique Detection Applied to Reduced Graphs by Barker, Edward J, Buttar, David, Cosgrove, David A, Gardiner, Eleanor J, Kitts, Paula, Willett, Peter, Gillet, Valerie J

“…Similarity-based methods for virtual screening are widely used. However, conventional searching using 2D chemical fingerprints or 2D graphs may retrieve only…”
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Racemisation in Chemistry and Biology by Ballard, Andrew, Narduolo, Stefania, Ahmed, Hiwa O., Keymer, Nathaniel I., Asaad, Nabil, Cosgrove, David A., Buurma, Niklaas J., Leach, Andrew G.

“…The two enantiomers of a compound often have profoundly different biological properties and thus their liability to racemisation in aqueous solutions is an…”
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Alignment-Free Molecular Shape Comparison Using Spectral Geometry: The Framework by Seddon, Matthew P, Cosgrove, David A, Packer, Martin J, Gillet, Valerie J

“…A framework is presented for the calculation of novel alignment-free descriptors of molecular shape. The methods are based on the technique of spectral…”
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ReFlex3D: Refined Flexible Alignment of Molecules Using Shape and Electrostatics by Schmidt, Thomas C, Cosgrove, David A, Boström, Jonas

“…We present an algorithm, ReFlex3D, for the refinement of flexible molecular alignments based on their three-dimensional shape and electrostatic properties. The…”
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Bioisosteric Replacements Extracted from High‐Quality Structures in the Protein Databank by Seddon, Matthew P., Cosgrove, David A., Gillet, Valerie J.

“…Bioisosterism is an important concept in the lead optimisation phase of drug discovery where the aim is to make modifications to parts of a molecule in order…”
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Quantitative Prediction of Rate Constants for Aqueous Racemization To Avoid Pointless Stereoselective Syntheses by Ballard, Andrew, Ahmad, Hiwa O., Narduolo, Stefania, Rosa, Lucy, Chand, Nikki, Cosgrove, David A., Varkonyi, Peter, Asaad, Nabil, Tomasi, Simone, Buurma, Niklaas J., Leach, Andrew G.

“…Racemization has a large impact upon the biological properties of molecules but the chemical scope of compounds with known rate constants for racemization in…”
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Frontispiece: Racemisation in Chemistry and Biology by Ballard, Andrew, Narduolo, Stefania, Ahmed, Hiwa O., Keymer, Nathaniel I., Asaad, Nabil, Cosgrove, David A., Buurma, Niklaas J., Leach, Andrew G.

“…When chemistry meets biology, as in the image with a child stumbling upon the enantiomers of cetirizine in the sea, stereochemistry often governs the outcome…”
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An Extensive and Diverse Set of Molecular Overlays for the Validation of Pharmacophore Programs by Giangreco, Ilenia, Cosgrove, David A, Packer, Martin J

“…The pharmacophore hypothesis plays a central role in both the design and optimization of drug-like ligands. Pharmacophore patterns are invoked to explain the…”
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The problem of racemization in drug discovery and tools to predict it by Ballard, Andrew, Narduolo, Stefania, Ahmad, Hiwa O, Cosgrove, David A, Leach, Andrew G, Buurma, Niklaas J

“…Racemization has long been an ignored risk in drug development, probably because of a lack of convenient access to good tools for its detection and an absence…”
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Design of compound libraries for fragment screening by Blomberg, Niklas, Cosgrove, David A., Kenny, Peter W., Kolmodin, Karin

“…Approaches to the design of libraries for fragment screening are illustrated with reference to a 20 k generic fragment screening library and a 1.2 k generic…”
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Investigation of the Use of Spectral Clustering for the Analysis of Molecular Data by Gan, Sonny, Cosgrove, David A, Gardiner, Eleanor J, Gillet, Valerie J

“…Spectral clustering involves placing objects into clusters based on the eigenvectors and eigenvalues of an associated matrix. The technique was first applied…”
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Multiobjective Optimization of Pharmacophore Hypotheses: Bias Toward Low-Energy Conformations by Gardiner, Eleanor J, Cosgrove, David A, Taylor, Robin, Gillet, Valerie J

“…Two methods are described for biasing conformational search during pharmacophore elucidation using a multiobjective genetic algorithm (MOGA). The MOGA explores…”
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Identification of Compounds with Nanomolar Binding Affinity for Checkpoint Kinase-1 Using Knowledge-Based Virtual Screening by Lyne, Paul D., Kenny, Peter W., Cosgrove, David A., Deng, Chun, Zabludoff, Sonya, Wendoloski, John J., Ashwell, Susan

“…A virtual screen of a subsection of the AstraZeneca compound collection was performed for checkpoint kinase-1 (Chk-1 kinase) using a knowledge-based strategy…”
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Development and validation of an improved algorithm for overlaying flexible molecules by Taylor, Robin, Cole, Jason C., Cosgrove, David A., Gardiner, Eleanor J., Gillet, Valerie J., Korb, Oliver

“…A program for overlaying multiple flexible molecules has been developed. Candidate overlays are generated by a novel fingerprint algorithm, scored on three…”
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A System for Encoding and Searching Markush Structures by Cosgrove, David A, Green, Keith M, Leach, Andrew G, Poirrette, Andrew, Winter, Jon

“…The encoding and searching of generic chemical structures, so-called Markush structures, have received little attention in the literature of late. The ability…”
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Representing Clusters Using a Maximum Common Edge Substructure Algorithm Applied to Reduced Graphs and Molecular Graphs by Gardiner, Eleanor J, Gillet, Valerie J, Willett, Peter, Cosgrove, David A

“…Chemical databases are routinely clustered, with the aim of grouping molecules which share similar structural features. Ideally, medicinal chemists are then…”
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Lead Hopping Using SVM and 3D Pharmacophore Fingerprints by Saeh, Jamal C, Lyne, Paul D, Takasaki, Bryan K, Cosgrove, David A

“…The combination of 3D pharmacophore fingerprints and the support vector machine classification algorithm has been used to generate robust models that are able…”
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Quantitative Prediction of Rate Constants for Aqueous Racemization To Avoid Pointless Stereoselective Syntheses by Ballard, Andrew, Ahmad, Hiwa O., Narduolo, Stefania, Rosa, Lucy, Chand, Nikki, Cosgrove, David A., Varkonyi, Peter, Asaad, Nabil, Tomasi, Simone, Buurma, Niklaas J., Leach, Andrew G.

“…Racemization has a large impact upon the biological properties of molecules but the chemical scope of compounds with known rate constants for racemization in…”
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Abstracts of the 28th International Isotope Society (UK group) Symposium: The synthesis and applications of labelled compounds 2019 by Nelson, Adam, Phipps, Robert J., Crane, Georgie J., Venanzi, Niccolo A.E., Lockley, William J.S., Tredwell, Matthew, Buurma, Niklaas J., Ballard, Andrew, Ahmad, Hiwa O., Narduolo, Stefania, Rosa, Lucy, Chand, Nikki, Cosgrove, David A., Varkonyi, Peter, Asaad, Nabil, Tomasi, Simone, Leach, Andrew G., Summerhill, Nick, Bloom, Jon, Newby, Mark, Madden, Stephen, Roman, Daniela, Exner, Ruediger M., Cortezon‐Tamarit, Fernando, Ge, Haobo, Paisey, Stephen, Pascu, Sofia I., Rosales, Rafael T.M., Hailes, Helen C., Wang, Yu, Zhao, Jianxiong, Méndez‐Sánchez, Daniel, Rodan, Rebecca, Subrizi, Fabiana, Lichman, Benjamin R., Keep, Nicholas H., Ward, John M., Harris, Mark, Lamb, Martin, Wilson, Vernon, Iafrate, Peter, Bulat, Flaviu, Néves, Andre A., Hesse, Friederike, Hu, De‐En, Aigbirhio, Franklin, Leeper, Finian J., Brindle, Kevin M., Rowbotham, Jack S., Urata, Koji, Reeve, Holly A., Vincent, Kylie A., Hueting, Rebekka

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