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"Social" network of isomers based on bond count distance: algorithms.
Kouri TM, Awale M, Slyby JK, Reymond JL, Mehta DP. Kouri TM, et al. J Chem Inf Model. 2014 Jan 27;54(1):57-68. doi: 10.1021/ci4005173. Epub 2014 Jan 13. J Chem Inf Model. 2014. PMID: 24350890
Atom pair 2D-fingerprints perceive 3D-molecular shape and pharmacophores for very fast virtual screening of ZINC and GDB-17.
Awale M, Reymond JL. Awale M, et al. J Chem Inf Model. 2014 Jul 28;54(7):1892-907. doi: 10.1021/ci500232g. Epub 2014 Jul 2. J Chem Inf Model. 2014. PMID: 24988038
The APfp and Xfp data were organized for web-based extremely fast nearest-neighbor searching in ZINC (13.5 M compounds) and GDB-17 (50 M random subset) freely accessible at www.gdb.unibe.ch ....
The APfp and Xfp data were organized for web-based extremely fast nearest-neighbor searching in ZINC (13.5 M compounds) and GDB-17 (5 …
Matched Molecular Series Analysis for ADME Property Prediction.
Awale M, Riniker S, Kramer C. Awale M, et al. J Chem Inf Model. 2020 Jun 22;60(6):2903-2914. doi: 10.1021/acs.jcim.0c00269. Epub 2020 May 5. J Chem Inf Model. 2020. PMID: 32369360
Cluster analysis of the DrugBank chemical space using molecular quantum numbers.
Awale M, Reymond JL. Awale M, et al. Bioorg Med Chem. 2012 Sep 15;20(18):5372-8. doi: 10.1016/j.bmc.2012.03.017. Epub 2012 Mar 14. Bioorg Med Chem. 2012. PMID: 22465859
Exploring chemical space for drug discovery using the chemical universe database.
Reymond JL, Awale M. Reymond JL, et al. ACS Chem Neurosci. 2012 Sep 19;3(9):649-57. doi: 10.1021/cn3000422. Epub 2012 Apr 25. ACS Chem Neurosci. 2012. PMID: 23019491 Free PMC article. Review.
Discovery of potent positive allosteric modulators of the α3β2 nicotinic acetylcholine receptor by a chemical space walk in ChEMBL.
Bürgi JJ, Awale M, Boss SD, Schaer T, Marger F, Viveros-Paredes JM, Bertrand S, Gertsch J, Bertrand D, Reymond JL. Bürgi JJ, et al. ACS Chem Neurosci. 2014 May 21;5(5):346-59. doi: 10.1021/cn4002297. Epub 2014 Mar 4. ACS Chem Neurosci. 2014. PMID: 24593915 Free PMC article. Review.
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