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Structure-based virtual screening is an important tool in early stage drug discovery that scores the interactions between a target protein and candidate ligands.
Tsymbalov, E.; Makarychev, S.; Shapeev, A.; Panov, M. Deeper Connections between Neural Networks and Gaussian Processes Speed-up Active Learning. Proceedings of the Twenty-Eighth International Joint Conference on Artificial Intelligence 2019
1902
Earlier work this paper cites.
Svetnik, V.; Liaw, A.; Tong, C.; Culberson, J. C.; Sheridan, R. P.; Feuston, B. P. Random forest: a classification and regression tool for compound classification and QSAR modeling. Journal of chemical information and computer sciences 2003
1958
Earlier work this paper cites.
Carhart, R. E.; Smith, D. H.; Venkataraghavan, R. Atom pairs as molecular features in structure-activity studies: definition and applications. Journal of Chemical Information and Computer Sciences 1985
1985
Earlier work this paper cites.
Nix, D. A.; Weigend, A. S. Estimating the mean and variance of the target probability distribution. Proceedings of 1994 IEEE International Conference on Neural Networks (ICNN’94). 1994; pp 55–60 vol.1
1994
Earlier work this paper cites.
Gibbs, M.; MacKay, D. J. C. Efficient Implementation of Gaussian Processes ; 1997
1997
Earlier work this paper cites.
Irwin, J. J.; Shoichet, B. K. ZINC - A Free Database of Commercially Available Compounds for Virtual Screening. Journal of Chemical Information and Modeling 2005
2005
Earlier work this paper cites.
2005
Earlier work this paper cites.
Trott, O.; Olson, A. J. AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. Journal of Computational Chemistry 2010
2010
Earlier work this paper cites.
Pedregosa, F.; Varoquaux, G.; Gramfort, A.; Michel, V.; Thirion, B.; Grisel, O.; Blondel, M.; Prettenhofer, P.; Weiss, R.; Dubourg, V., et al. Scikit-learn: Machine learning in Python. the Journal of machine Learning research 2011
2011
Earlier work this paper cites.
O’Boyle, N. M.; Banck, M.; James, C. A.; Morley, C.; Vandermeersch, T.; Hutchison, G. R. Open Babel: An open chemical toolbox. Journal of Cheminformatics 2011
2011
Earlier work this paper cites.
Hu, Q.; Peng, Z.; Sutton, S. C.; Na, J.; Kostrowicki, J.; Yang, B.; Thacher, T.; Kong, X.; Mattaparti, S.; Zhou, J. Z.; Gonzalez, J.; Ramirez-Weinhouse, M.; Kuki, A. Pfizer Global Virtual Library (PGVL): A Chemistry Design Tool Powered by Experimentally Validated Parallel Synthesis Information. ACS Combinatorial Science 2012
2012
Earlier work this paper cites.
Czechtizky, W.; Dedio, J.; Desai, B.; Dixon, K.; Farrant, E.; Feng, Q.; Morgan, T.; Parry, D. M.; Ramjee, M. K.; Selway, C. N.; Schmidt, T.; Tarver, G. J.; Wright, A. G. Integrated Synthesis and Testing of Substituted Xanthine Based DPP4 Inhibitors: Application to Drug Discovery. ACS Medicinal Chemistry Letters 2013
2013
Earlier work this paper cites.
Desautels, T.; Krause, A.; Burdick, J. W. Parallelizing Exploration-Exploitation Tradeoffs in Gaussian Process Bandit Optimization. Journal of Machine Learning Research 2014
2014
Earlier work this paper cites.
Macalino, S. J. Y.; Gosu, V.; Hong, S.; Choi, S. Role of computer-aided drug design in modern drug discovery. Archives of Pharmacal Research 2015
2015
Earlier work this paper cites.
Sterling, T.; Irwin, J. J. ZINC 15 – Ligand Discovery for Everyone. Journal of Chemical Information and Modeling 2015
2015
Earlier work this paper cites.
Williams, K.; Bilsland, E.; Sparkes, A.; Aubrey, W.; Young, M.; Soldatova, L. N.; De Grave, K.; Ramon, J.; de Clare, M.; Sirawaraporn, W.; Oliver, S. G.; King, R. D. Cheaper faster drug development validated by the repositioning of drugs against neglected tropical diseases. Journal of The Royal Society Interface 2015
2015
Earlier work this paper cites.
Naik, M. et al. Structure Guided Lead Generation for M. tuberculosis Thymidylate Kinase (Mtb TMK): Discovery of 3-Cyanopyridone and 1,6-Naphthyridin-2-one as Potent Inhibitors. Journal of Medicinal Chemistry 2015
2015
Earlier work this paper cites.
Irwin, J. J.; Shoichet, B. K. Docking Screens for Novel Ligands Conferring New Biology. Journal of Medicinal Chemistry 2016
2016
Earlier work this paper cites.
Nicolaou, C. A.; Watson, I. A.; Hu, H.; Wang, J. The Proximal Lilly Collection: Mapping, Exploring and Exploiting Feasible Chemical Space. Journal of Chemical Information and Modeling 2016
2016
Cited alongside, same era.
Balachandran, P. V.; Xue, D.; Theiler, J.; Hogden, J.; Lookman, T. Adaptive Strategies for Materials Design using Uncertainties. Scientific Reports 2016
2016
Cited alongside, same era.
Xue, D.; Balachandran, P. V.; Hogden, J.; Theiler, J.; Xue, D.; Lookman, T. Accelerated search for materials with targeted properties by adaptive design. Nature Communications 2016
2016
Cited alongside, same era.
Shahriari, B.; Swersky, K.; Wang, Z.; Adams, R. P.; de Freitas, N. Taking the Human Out of the Loop: A Review of Bayesian Optimization. Proceedings of the IEEE 2016
2016
Cited alongside, same era.
Yang, K.; Swanson, K.; Jin, W.; Coley, C.; Eiden, P.; Gao, H.; Guzman-Perez, A.; Hopper, T.; Kelley, B.; Mathea, M.; Palmer, A.; Settels, V.; Jaakkola, T.; Jensen, K.; Barzilay, R. Analyzing Learned Molecular Representations for Property Prediction. Journal of Chemical Information and Modeling 2019
2019
Later among the works it cites.
Paszke, A.; Gross, S.; Massa, F.; Lerer, A.; Bradbury, J.; Chanan, G.; Killeen, T.; Lin, Z.; Gimelshein, N.; Antiga, L., et al. Pytorch: An imperative style, high-performance deep learning library. Advances in neural information processing systems. 2019; pp 8026–8037
2019
Later among the works it cites.
REAL Database - Enamine. https://enamine.net/library-synthesis/real-compounds/real-database , Accessed 09/15/2020
2020
Closest in time.
Clark, D. E. Virtual Screening: Is Bigger Always Better? Or Can Small Be Beautiful? Journal of Chemical Information and Modeling 2020
2020
Closest in time.
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2016
Cited alongside, same era.
Yu, W.; MacKerell, A. D. In Antibiotics: Methods and Protocols ; Sass, P., Ed.; Methods in Molecular Biology; Springer: New York, NY, 2017; pp 85–106
2017
Cited alongside, same era.
Knehans, T.; Klingler, F.-M.; Kraut, H.; Saller, H.; Herrmann, A.; Rippmann, F.; Eiblmaier, J.; Lemmen, C.; Krier, M. Merck AcceSSible InVentory (MASSIV): In silico synthesis guided by chemical transforms obtained through bootstrapping reaction databases. Abstracts of Papers of the American Chemical Society. 2017
2017
Cited alongside, same era.
2017
Cited alongside, same era.
Bajusz, D.; Rácz, A.; Héberger, K. Reference Module in Chemistry, Molecular Sciences and Chemical Engineering ; 2017; Journal Abbreviation: Reference Module in Chemistry, Molecular Sciences and Chemical Engineering
2017
Cited alongside, same era.
2017
Cited alongside, same era.
2017
Cited alongside, same era.
Frazier, P. I. A Tutorial on Bayesian Optimization. arXiv:1807.02811 [cs, math, stat] 2018
2018
Cited alongside, same era.
Gorgulla, C.; Boeszoermenyi, A.; Wang, Z.-F.; Fischer, P. D.; Coote, P. W.; Padmanabha Das, K. M.; Malets, Y. S.; Radchenko, D. S.; Moroz, Y. S.; Scott, D. A.; Fackeldey, K.; Hoffmann, M.; Iavniuk, I.; Wagner, G.; Arthanari, H. An open-source drug discovery platform enables ultra-large virtual screens. Nature 2020
2020
Closest in time.
Acharya, A. et al. Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19. 2020
2020
Closest in time.
Mark McGann,; OpenEye Scientific, GigaDocking™ - Structure Based Virtual Screening of Over 1 Billion Molecules Webinar. 2019; https://www.eyesopen.com/webinars/giga-docking-structure-based-virtual-screening , Accessed 09/01/2020
2020
Closest in time.
Montoya, J. H.; Winther, K. T.; Flores, R. A.; Bligaard, T.; Hummelshøj, J. S.; Aykol, M. Autonomous intelligent agents for accelerated materials discovery. Chemical Science 2020
2020
Closest in time.
Janet, J. P.; Ramesh, S.; Duan, C.; Kulik, H. J. Accurate Multiobjective Design in a Space of Millions of Transition Metal Complexes with Neural-Network-Driven Efficient Global Optimization. ACS Central Science 2020
2020
Closest in time.
Ghanakota, P.; Bos, P.; Konze, K.; Staker, J.; Marques, G.; Marshall, K.; Leswing, K.; Abel, R.; Bhat, S. Combining Cloud-Based Free Energy Calculations, Synthetically Aware Enumerations and Goal-Directed Generative Machine Learning for Rapid Large-Scale Chemical Exploration and Optimization. 2020
2020
Closest in time.
Balius, T.; Lyu, J.; Shoichet, B. K.; Irwin, J. J. AmpC_screen_table.csv.gz. 2018; https://figshare.com/articles/AmpC_screen_table_csv_gz/7359626 , Accessed 06/01/2020
2020
Closest in time.
2020
Closest in time.
Hirschfeld, L.; Swanson, K.; Yang, K.; Barzilay, R.; Coley, C. W. Uncertainty Quantification Using Neural Networks for Molecular Property Prediction. Journal of Chemical Information and Modeling 2020
2020
Closest in time.
Schuffenhauer, A. et al. Evolution of Novartis’ Small Molecule Screening Deck Design. Journal of Medicinal Chemistry 2020
2020
Closest in time.
Diversity Libraries - Enamine. https://enamine.net/hit-finding/diversity-libraries , Accessed 04/01/2020
2020
Closest in time.
HTS Collection - Enamine. https://enamine.net/hit-finding/compound-collections/screening-collection/hts-collection , Accessed 04/01/2020
2020
Closest in time.
RDKit. http://rdkit.org/ , Accessed 10/20/2020
2020
Closest in time.