Ertl P - Search Results

1

Charting biologically relevant chemical space: a structural classification of natural products (SCONP).

Koch MA, Schuffenhauer A, Scheck M, Wetzel S, Casaulta M, Odermatt A, Ertl P, Waldmann H. Koch MA, et al. Among authors: ertl p. Proc Natl Acad Sci U S A. 2005 Nov 29;102(48):17272-7. doi: 10.1073/pnas.0503647102. Epub 2005 Nov 21. Proc Natl Acad Sci U S A. 2005. PMID: 16301544 Free PMC article.

2

Complex molecules: do they add value?

Selzer P, Roth HJ, Ertl P, Schuffenhauer A. Selzer P, et al. Among authors: ertl p. Curr Opin Chem Biol. 2005 Jun;9(3):310-6. doi: 10.1016/j.cbpa.2005.04.001. Curr Opin Chem Biol. 2005. PMID: 15939334 Review.

3

Relationships between Molecular Complexity, Biological Activity, and Structural Diversity.

Schuffenhauer A, Brown N, Selzer P, Ertl P, Jacoby E. Schuffenhauer A, et al. Among authors: ertl p. J Chem Inf Model. 2006 Mar-Apr;46(2):525-35. doi: 10.1021/ci0503558. J Chem Inf Model. 2006. PMID: 16562980

4

Quest for the rings. In silico exploration of ring universe to identify novel bioactive heteroaromatic scaffolds.

Ertl P, Jelfs S, Mühlbacher J, Schuffenhauer A, Selzer P. Ertl P, et al. J Med Chem. 2006 Jul 27;49(15):4568-73. doi: 10.1021/jm060217p. J Med Chem. 2006. PMID: 16854061

5

The scaffold tree--visualization of the scaffold universe by hierarchical scaffold classification.

Schuffenhauer A, Ertl P, Roggo S, Wetzel S, Koch MA, Waldmann H. Schuffenhauer A, et al. Among authors: ertl p. J Chem Inf Model. 2007 Jan-Feb;47(1):47-58. doi: 10.1021/ci600338x. J Chem Inf Model. 2007. PMID: 17238248

6

Clustering and rule-based classifications of chemical structures evaluated in the biological activity space.

Schuffenhauer A, Brown N, Ertl P, Jenkins JL, Selzer P, Hamon J. Schuffenhauer A, et al. Among authors: ertl p. J Chem Inf Model. 2007 Mar-Apr;47(2):325-36. doi: 10.1021/ci6004004. Epub 2007 Feb 8. J Chem Inf Model. 2007. PMID: 17286395

7

Natural product-likeness score and its application for prioritization of compound libraries.

Ertl P, Roggo S, Schuffenhauer A. Ertl P, et al. J Chem Inf Model. 2008 Jan;48(1):68-74. doi: 10.1021/ci700286x. Epub 2007 Nov 23. J Chem Inf Model. 2008. PMID: 18034468

8

Cheminformatics analysis of natural products: lessons from nature inspiring the design of new drugs.

Ertl P, Schuffenhauer A. Ertl P, et al. Prog Drug Res. 2008;66:217, 219-35. doi: 10.1007/978-3-7643-8595-8_4. Prog Drug Res. 2008. PMID: 18416307 Review.

9

Bioactivity-guided mapping and navigation of chemical space.

Renner S, van Otterlo WA, Dominguez Seoane M, Möcklinghoff S, Hofmann B, Wetzel S, Schuffenhauer A, Ertl P, Oprea TI, Steinhilber D, Brunsveld L, Rauh D, Waldmann H. Renner S, et al. Among authors: ertl p. Nat Chem Biol. 2009 Aug;5(8):585-92. doi: 10.1038/nchembio.188. Epub 2009 Jun 28. Nat Chem Biol. 2009. PMID: 19561619

10

Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions.

Ertl P, Schuffenhauer A. Ertl P, et al. J Cheminform. 2009 Jun 10;1(1):8. doi: 10.1186/1758-2946-1-8. J Cheminform. 2009. PMID: 20298526 Free PMC article.

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