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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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Working Paper

(5)

Keywords

fragment-based drug design

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5 results in Keywords: fragment-based drug design

Theoretical and Computational Chemistry

A Deep Learning Based Scaffold Hopping Strategy for the Design of Kinase Inhibitors

Lizhao Hu, Yuyao Yang, Shuangjia Zheng, Jun Xu, Ting Ran, Hongming Chen

Version 1 posted 24 May 2021

855

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Biological and Medicinal Chemistry

Exploring the Ligandability of 53BP1 Through Fragment-Based Approaches

Beatrice Chiew, Menachem J. Gunzburg, Caroline A. Foley, Hong Zeng, Aiping Dong, Peter J. Brown, Juliana The, Jacqueline L. Noris, Stephanie H. Cholensky, Biswaranjan Mohanty, Martin J. Scanlon, Stephen J. Headey, Bradley C. Doak, Lindsey I. James

Version 1 posted 04 December 2024

135

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Theoretical and Computational Chemistry

QM Assisted ML for 19F NMR Chemical Shift Prediction

Patrick Penner, Anna Vulpetti

Version 2 posted 09 October 2023

574

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1

Citations

Biological and Medicinal Chemistry

Fragmenstein: predicting protein-ligand structures of compounds derived from known crystallographic fragment hits using a strict conserved-binding–based methodology

Matteo P. Ferla, Rubén Sánchez-García, Rachael E. Skyner, Stefan Gahbauer, Jenny C. Taylor, Frank von Delft, Brian D. Marsden, Charlotte M. Deane

Version 1 posted 26 February 2024

1,193

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3

Citations

Biological and Medicinal Chemistry

Design of 2-aminobenzothiazole derivatives targeting trypanosomatid PTR1 by a multidisciplinary fragment-based approach

Joanna Panecka-Hofman, Pasquale Linciano, Ina Pöhner, Edyta Dyguda-Kazimierowicz, Wiktoria Jedwabny, Giacomo Landi, Nuno Santarem, Gesa Witt, Bernhard Ellinger, Maria Kuzikov, Rosaria Luciani, Stefania Ferrari, Stefano Mangani, Cecilia Pozzi, Anabela Cordeiro-da-Silva, Sheraz Gul, Maria Paola Costi, Rebecca Wade

Version 1 posted 19 March 2025

46

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