Daina A - Search Results

1

SwissTargetPrediction: a web server for target prediction of bioactive small molecules.

Gfeller D, Grosdidier A, Wirth M, Daina A, Michielin O, Zoete V. Gfeller D, et al. Among authors: daina a. Nucleic Acids Res. 2014 Jul;42(Web Server issue):W32-8. doi: 10.1093/nar/gku293. Epub 2014 May 3. Nucleic Acids Res. 2014. PMID: 24792161 Free PMC article.

2

iLOGP: a simple, robust, and efficient description of n-octanol/water partition coefficient for drug design using the GB/SA approach.

Daina A, Michielin O, Zoete V. Daina A, et al. J Chem Inf Model. 2014 Dec 22;54(12):3284-301. doi: 10.1021/ci500467k. Epub 2014 Nov 25. J Chem Inf Model. 2014. PMID: 25382374

3

Attracting cavities for docking. Replacing the rough energy landscape of the protein by a smooth attracting landscape.

Zoete V, Schuepbach T, Bovigny C, Chaskar P, Daina A, Röhrig UF, Michielin O. Zoete V, et al. Among authors: daina a. J Comput Chem. 2016 Feb 5;37(4):437-47. doi: 10.1002/jcc.24249. Epub 2015 Nov 12. J Comput Chem. 2016. PMID: 26558715 Free PMC article.

4

A BOILED-Egg To Predict Gastrointestinal Absorption and Brain Penetration of Small Molecules.

Daina A, Zoete V. Daina A, et al. ChemMedChem. 2016 Jun 6;11(11):1117-21. doi: 10.1002/cmdc.201600182. Epub 2016 May 24. ChemMedChem. 2016. PMID: 27218427 Free PMC article.

5

SwissSimilarity: A Web Tool for Low to Ultra High Throughput Ligand-Based Virtual Screening.

Zoete V, Daina A, Bovigny C, Michielin O. Zoete V, et al. Among authors: daina a. J Chem Inf Model. 2016 Aug 22;56(8):1399-404. doi: 10.1021/acs.jcim.6b00174. Epub 2016 Jul 19. J Chem Inf Model. 2016. PMID: 27391578

6

SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules.

Daina A, Michielin O, Zoete V. Daina A, et al. Sci Rep. 2017 Mar 3;7:42717. doi: 10.1038/srep42717. Sci Rep. 2017. PMID: 28256516 Free PMC article.

7

Educational Tools to Introduce Computer-Aided Drug Design to Students and to the Public at Large.

Daina A, Blatter MC, Gerritsen VB, Zoete V. Daina A, et al. Chimia (Aarau). 2018 Feb 1;72(1):55-61. doi: 10.2533/chimia.2018.55. Chimia (Aarau). 2018. PMID: 29490794 Free article.

8

Rational Design, Synthesis, and Pharmacological Characterization of Novel Ghrelin Receptor Inverse Agonists as Potential Treatment against Obesity-Related Metabolic Diseases.

Daina A, Giuliano C, Pietra C, Wang J, Chi Y, Zou Z, Li F, Yan Z, Zhou Y, Guainazzi A, Garcia Rubio S, Zoete V. Daina A, et al. J Med Chem. 2018 Dec 27;61(24):11039-11060. doi: 10.1021/acs.jmedchem.8b00794. Epub 2018 Oct 15. J Med Chem. 2018. PMID: 30265805

9

SwissTargetPrediction: updated data and new features for efficient prediction of protein targets of small molecules.

Daina A, Michielin O, Zoete V. Daina A, et al. Nucleic Acids Res. 2019 Jul 2;47(W1):W357-W364. doi: 10.1093/nar/gkz382. Nucleic Acids Res. 2019. PMID: 31106366 Free PMC article.

10

Application of the SwissDrugDesign Online Resources in Virtual Screening.

Daina A, Zoete V. Daina A, et al. Int J Mol Sci. 2019 Sep 18;20(18):4612. doi: 10.3390/ijms20184612. Int J Mol Sci. 2019. PMID: 31540350 Free PMC article. Review.

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