An open-source drug discovery platform enables ultra-large virtual screens
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David A. Scott | Moritz Hoffmann | Konstantin Fackeldey | Gerhard Wagner | Haribabu Arthanari | Yurii S Moroz | Paul Coote | Yurii S. Moroz | Christoph Gorgulla | Patrick D Fischer | Paul W. Coote | Andras Boeszoermenyi | Zi-Fu Wang | Krishna M Padmanabha Das | Yehor S Malets | Dmytro S Radchenko | David A Scott | Iryna Iavniuk | G. Wagner | K. Fackeldey | A. Boeszoermenyi | H. Arthanari | Zi-Fu Wang | D. Radchenko | C. Gorgulla | P. Fischer | Moritz Hoffmann | Krishna M. Padmanabha Das | Yehor S. Malets | Iryna Iavniuk
[1] J. Reymond. The chemical space project. , 2015, Accounts of chemical research.
[2] Suman Sirimulla,et al. AutoDock VinaXB: implementation of XBSF, new empirical halogen bond scoring function, into AutoDock Vina , 2016, Journal of Cheminformatics.
[3] John J. Irwin,et al. ZINC 15 – Ligand Discovery for Everyone , 2015, J. Chem. Inf. Model..
[4] J. Baell,et al. New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays. , 2010, Journal of medicinal chemistry.
[5] E. Hulme,et al. Receptor-ligand interactions : a practical approach , 1992 .
[6] Magnus Björsne,et al. Label-Free Primary Screening and Affinity Ranking of Fragment Libraries Using Parallel Analysis of Protein Panels , 2008, Journal of biomolecular screening.
[7] J Willem M Nissink,et al. Seven Year Itch: Pan-Assay Interference Compounds (PAINS) in 2017—Utility and Limitations , 2017, ACS chemical biology.
[8] David Ryan Koes,et al. Protein-Ligand Scoring with Convolutional Neural Networks , 2016, Journal of chemical information and modeling.
[9] I. Ayala,et al. Stereospecific isotopic labeling of methyl groups for NMR spectroscopic studies of high-molecular-weight proteins. , 2010, Angewandte Chemie.
[10] P. Bonneau,et al. Compound aggregation in drug discovery: implementing a practical NMR assay for medicinal chemists. , 2013, Journal of medicinal chemistry.
[11] Chee Keong Kwoh,et al. Fast, accurate, and reliable molecular docking with QuickVina 2 , 2015, Bioinform..
[12] H. Willems,et al. Monoacidic Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2-Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction with High Cell Potency Identified by Fragment-Based Discovery. , 2016, Journal of medicinal chemistry.
[13] Chris Morley,et al. Open Babel: An open chemical toolbox , 2011, J. Cheminformatics.
[14] David S. Goodsell,et al. AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility , 2009, J. Comput. Chem..
[15] Joachim Kraemer,et al. Small molecules inhibit the interaction of Nrf2 and the Keap1 Kelch domain through a non-covalent mechanism. , 2013, Bioorganic & medicinal chemistry.
[16] Jaques Reifman,et al. DOVIS: an implementation for high-throughput virtual screening using AutoDock , 2008, BMC Bioinformatics.
[17] Douglas R. Houston,et al. Consensus Docking: Improving the Reliability of Docking in a Virtual Screening Context , 2013, J. Chem. Inf. Model..
[18] Rommie E. Amaro,et al. Ensemble Docking in Drug Discovery. , 2018, Biophysical journal.
[19] David S. Goodsell,et al. AutoDockFR: Advances in Protein-Ligand Docking with Explicitly Specified Binding Site Flexibility , 2015, PLoS Comput. Biol..
[20] David Ryan Koes,et al. Lessons Learned in Empirical Scoring with smina from the CSAR 2011 Benchmarking Exercise , 2013, J. Chem. Inf. Model..
[21] Hong Nie,et al. Characterization of the Potent, Selective Nrf2 Activator, 3-(Pyridin-3-Ylsulfonyl)-5-(Trifluoromethyl)-2H-Chromen-2-One, in Cellular and In Vivo Models of Pulmonary Oxidative Stress , 2017, The Journal of Pharmacology and Experimental Therapeutics.
[22] Chee-Keong Kwoh,et al. Protein-Ligand Blind Docking Using QuickVina-W With Inter-Process Spatio-Temporal Integration , 2017, Scientific Reports.
[23] D. Siderovski,et al. High-affinity immobilization of proteins using biotin- and GST-based coupling strategies. , 2010, Methods in molecular biology.
[24] Arthur J. Olson,et al. AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading , 2009, J. Comput. Chem..
[25] R. W. Hansen,et al. Journal of Health Economics , 2022 .
[26] Jaques Reifman,et al. DOVIS 2.0: an efficient and easy to use parallel virtual screening tool based on AutoDock 4.0 , 2008, Chemistry Central journal.
[27] R. Woods,et al. Vina-Carb: Improving Glycosidic Angles during Carbohydrate Docking. , 2016, Journal of chemical theory and computation.
[28] Alexander Tropsha,et al. Phantom PAINS: Problems with the Utility of Alerts for Pan-Assay INterference CompoundS , 2017, J. Chem. Inf. Model..
[29] Yurii S. Moroz,et al. Ultra-large library docking for discovering new chemotypes , 2019, Nature.
[30] A. Bach,et al. Non-covalent Small-Molecule Kelch-like ECH-Associated Protein 1-Nuclear Factor Erythroid 2-Related Factor 2 (Keap1-Nrf2) Inhibitors and Their Potential for Targeting Central Nervous System Diseases. , 2018, Journal of medicinal chemistry.
[31] Qidong You,et al. Discovery of a Keap1-dependent peptide PROTAC to knockdown Tau by ubiquitination-proteasome degradation pathway. , 2018, European journal of medicinal chemistry.
[32] J. Irwin,et al. An Aggregation Advisor for Ligand Discovery. , 2015, Journal of medicinal chemistry.
[33] Michael Hann,et al. Stabilization of protein-protein interactions in drug discovery , 2017, Expert opinion on drug discovery.
[34] Antonio Cuadrado,et al. Therapeutic targeting of the NRF2 and KEAP1 partnership in chronic diseases , 2019, Nature Reviews Drug Discovery.
[35] W. Guida,et al. The art and practice of structure‐based drug design: A molecular modeling perspective , 1996, Medicinal research reviews.