In silico Strategies to Support Fragment-to-Lead Optimization in Drug Discovery.

作者: Lauro Ribeiro de Souza Neto , José Teófilo Moreira-Filho , Bruno Junior Neves , Rocío Lucía Beatriz Riveros Maidana , Ana Carolina Ramos Guimarães

DOI: 10.3389/FCHEM.2020.00093

关键词:

摘要: … parallel screening by X-ray crystallography of individually soaked fragments. In this review … support the follow-up fragment-to-lead optimization of either: growing, linking, and merging. …

参考文章(136)
Laurie E. Grove, Sandor Vajda, Dima Kozakov, Computational Methods to Support Fragment‐based Drug Discovery John Wiley & Sons, Ltd. pp. 197- 222 ,(2016) , 10.1002/9783527683604.CH09
Liliana Pedro, Ronald Quinn, Native Mass Spectrometry in Fragment-Based Drug Discovery. Molecules. ,vol. 21, pp. 984- ,(2016) , 10.3390/MOLECULES21080984
Fatiha Benmansour, Iuni Trist, Bruno Coutard, Etienne Decroly, Gilles Querat, Andrea Brancale, Karine Barral, Discovery of novel dengue virus NS5 methyltransferase non-nucleoside inhibitors by fragment-based drug design. European Journal of Medicinal Chemistry. ,vol. 125, pp. 865- 880 ,(2017) , 10.1016/J.EJMECH.2016.10.007
Rafael Gómez-Bombarelli, Jennifer N Wei, David Duvenaud, José Miguel Hernández-Lobato, Benjamín Sánchez-Lengeling, Dennis Sheberla, Jorge Aguilera-Iparraguirre, Timothy D Hirzel, Ryan P Adams, Alan Aspuru-Guzik, Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules ACS central science. ,vol. 4, pp. 268- 276 ,(2018) , 10.1021/ACSCENTSCI.7B00572
A. Chernobrovkin, A. Manoilov, I.S. Pateras, A. Rasti, A.-S. Jemth, I. Almlöf, O. Loseva, T. Visnes, B.O. Einarsdottir, F.Z. Gaugaz, A. Saleh, B. Platzack, O.A. Wallner, K.S.A. Vallin, M. Henriksson, P. Wakchaure, S. Borhade, P. Herr, Y. Kallberg, P. Baranczewski, E.J. Homan, E. Wiita, V. Nagpal, T. Meijer, N. Schipper, S.G. Rudd, L. Bräutigam, A. Lindqvist, A. Filppula, T.-C. Lee, P. Artursson, J.A. Nilsson, V.G. Gorgoulis, J. Lehtiö, R.A. Zubarev, M. Scobie, T. Helleday, U. Warpman Berglund, K. Sanjiv, H. Gad, C. Kalderén, T. Koolmeister, T. Pham, C. Gokturk, R. Jafari, G. Maddalo, B. Seashore-Ludlow, Validation and development of MTH1 inhibitors for treatment of cancer Annals of Oncology. ,vol. 27, pp. 2275- 2283 ,(2016) , 10.1093/ANNONC/MDW429
Roderick Hubbard, Current perspectives in fragment-based ligand discovery Acta Crystallographica Section A. ,vol. 71, ,(2015) , 10.1107/S2053273315099416
Hiba Abi Hussein, Colette Geneix, Michel Petitjean, Alexandre Borrel, Delphine Flatters, Anne-Claude Camproux, Global vision of druggability issues: applications and perspectives. Drug Discovery Today. ,vol. 22, pp. 404- 415 ,(2017) , 10.1016/J.DRUDIS.2016.11.021
Celerino Abad-Zapatero, Are SAR tables obsolete Drug Discovery Today. ,vol. 22, pp. 195- 198 ,(2017) , 10.1016/J.DRUDIS.2016.12.002
Raphael Trevizani, Fábio Lima Custódio, Karina Baptista dos Santos, Laurent Emmanuel Dardenne, Critical Features of Fragment Libraries for Protein Structure Prediction. PLOS ONE. ,vol. 12, ,(2017) , 10.1371/JOURNAL.PONE.0170131
Marwin H. S. Segler, Thierry Kogej, Christian Tyrchan, Mark P. Waller, Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks ACS central science. ,vol. 4, pp. 120- 131 ,(2017) , 10.1021/ACSCENTSCI.7B00512