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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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Andrew R. Leach

3 results in Authors: Andrew R. Leach

Theoretical and Computational Chemistry

CACHE (Critical Assessment of Computational Hit-finding Experiments): A public-private partnership benchmarking initiative to enable the development of computational methods for hit-finding

Suzanne Ackloo, Rima Al-awar, Rommie E. Amaro, Cheryl H. Arrowsmith, Hatylas Azevedo, Robert A. Batey, Yoshua Bengio, Ulrich A.K. Betz, Cristian G. Bologa, John D. Chodera, Wendy D. Cornell, Ian Dunham, Gerhard F. Ecker, Kristina Edfeldt, Aled M. Edwards, Michael K. Gilson, Claudia R. Gordijo, Gerhard Hessler, Alexander Hillisch, Anders Hogner, John J. Irwin, Johanna M. Jansen, Daniel Kuhn, Andrew R. Leach, Alpha A. Lee, Uta Lessel, John Moult, Ingo Muegge, Tudor I. Oprea, Benjamin G. Perry, Patrick Riley, Kumar Singh Saikatendu, Vijayaratnam Santhakumar, Matthieu Schapira, Cora Scholten, Matthew H. Todd, Masoud Vedadi, Andrea Volkamer, Timothy M. Willson

Version 1 posted 22 October 2021

2,236

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Theoretical and Computational Chemistry

A compound-target pairs dataset: differences between drugs, clinical candidates and other bioactive compounds

A. Lina Heinzke, Barbara Zdrazil, Paul D. Leeson, Robert J. Young, Axel Pahl, Herbert Waldmann, Andrew R. Leach

Version 2 posted 11 March 2024

451

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1

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Biological and Medicinal Chemistry

Excuse me, there is a mutant in my bioactivity soup! A comprehensive analysis of the genetic variability landscape of bioactivity databases and its effect on activity modelling

Marina Gorostiola González, Olivier J. M. Béquignon, Emma Manners, Anna Gaulton, Prudence Mutowo, Elisabeth Dawson, Barbara Zdrazil, Andrew R. Leach, Adriaan P. IJzerman, Laura H. Heitman, Gerard J. P. van Westen

Version 1 posted 24 June 2024

46

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