Awale M - Search Results

1

"Social" network of isomers based on bond count distance: algorithms.

Kouri TM, Awale M, Slyby JK, Reymond JL, Mehta DP. Kouri TM, et al. Among authors: awale m. 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

2

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

3

Exploring chemical space for drug discovery using the chemical universe database.

Reymond JL, Awale M. Reymond JL, et al. Among authors: awale m. 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.

4

MQN-mapplet: visualization of chemical space with interactive maps of DrugBank, ChEMBL, PubChem, GDB-11, and GDB-13.

Awale M, van Deursen R, Reymond JL. Awale M, et al. J Chem Inf Model. 2013 Feb 25;53(2):509-18. doi: 10.1021/ci300513m. Epub 2013 Jan 22. J Chem Inf Model. 2013. PMID: 23297797 Free article.

5

SMIfp (SMILES fingerprint) chemical space for virtual screening and visualization of large databases of organic molecules.

Schwartz J, Awale M, Reymond JL. Schwartz J, et al. Among authors: awale m. J Chem Inf Model. 2013 Aug 26;53(8):1979-89. doi: 10.1021/ci400206h. Epub 2013 Jul 30. J Chem Inf Model. 2013. PMID: 23845040

6

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. Among authors: awale m. 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.

7

A multi-fingerprint browser for the ZINC database.

Awale M, Reymond JL. Awale M, et al. Nucleic Acids Res. 2014 Jul;42(Web Server issue):W234-9. doi: 10.1093/nar/gku379. Epub 2014 Apr 29. Nucleic Acids Res. 2014. PMID: 24782520 Free PMC article.

8

Expanding the fragrance chemical space for virtual screening.

Ruddigkeit L, Awale M, Reymond JL. Ruddigkeit L, et al. Among authors: awale m. J Cheminform. 2014 May 22;6:27. doi: 10.1186/1758-2946-6-27. eCollection 2014. J Cheminform. 2014. PMID: 24876890 Free PMC article.

9

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

10

Stereoselective virtual screening of the ZINC database using atom pair 3D-fingerprints.

Awale M, Jin X, Reymond JL. Awale M, et al. J Cheminform. 2015 Feb 10;7:3. doi: 10.1186/s13321-014-0051-5. eCollection 2015. J Cheminform. 2015. PMID: 25750664 Free PMC article.

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