Rarey M - Search Results

1

FastGrow: on-the-fly growing and its application to DYRK1A.

Penner P, Martiny V, Bellmann L, Flachsenberg F, Gastreich M, Theret I, Meyer C, Rarey M. Penner P, et al. Among authors: rarey m. J Comput Aided Mol Des. 2022 Sep;36(9):639-651. doi: 10.1007/s10822-022-00469-y. Epub 2022 Aug 22. J Comput Aided Mol Des. 2022. PMID: 35989379 Free PMC article.

2

Flexible docking under pharmacophore type constraints.

Hindle SA, Rarey M, Buning C, Lengaue T. Hindle SA, et al. Among authors: rarey m. J Comput Aided Mol Des. 2002 Feb;16(2):129-49. doi: 10.1023/a:1016399411208. J Comput Aided Mol Des. 2002. PMID: 12188022

3

Automated drawing of structural molecular formulas under constraints.

Fricker PC, Gastreich M, Rarey M. Fricker PC, et al. Among authors: rarey m. J Chem Inf Comput Sci. 2004 May-Jun;44(3):1065-78. doi: 10.1021/ci049958u. J Chem Inf Comput Sci. 2004. PMID: 15154775

4

TrixX: structure-based molecule indexing for large-scale virtual screening in sublinear time.

Schellhammer I, Rarey M. Schellhammer I, et al. Among authors: rarey m. J Comput Aided Mol Des. 2007 May;21(5):223-38. doi: 10.1007/s10822-007-9103-5. Epub 2007 Feb 9. J Comput Aided Mol Des. 2007. PMID: 17294247

5

Exploring fragment spaces under multiple physicochemical constraints.

Pärn J, Degen J, Rarey M. Pärn J, et al. Among authors: rarey m. J Comput Aided Mol Des. 2007 Jun;21(6):327-40. doi: 10.1007/s10822-007-9121-3. Epub 2007 Jun 28. J Comput Aided Mol Des. 2007. PMID: 17598075

6

Second-generation de novo design: a view from a medicinal chemist perspective.

Zaliani A, Boda K, Seidel T, Herwig A, Schwab CH, Gasteiger J, Claussen H, Lemmen C, Degen J, Pärn J, Rarey M. Zaliani A, et al. Among authors: rarey m. J Comput Aided Mol Des. 2009 Aug;23(8):593-602. doi: 10.1007/s10822-009-9291-2. Epub 2009 Jun 27. J Comput Aided Mol Des. 2009. PMID: 19562260

7

De novo design by pharmacophore-based searches in fragment spaces.

Lippert T, Schulz-Gasch T, Roche O, Guba W, Rarey M. Lippert T, et al. Among authors: rarey m. J Comput Aided Mol Des. 2011 Oct;25(10):931-45. doi: 10.1007/s10822-011-9473-6. Epub 2011 Sep 16. J Comput Aided Mol Des. 2011. PMID: 21922280

8

Some thoughts on the "A" in computer-aided molecular design.

Rarey M. Rarey M. J Comput Aided Mol Des. 2012 Jan;26(1):113-4. doi: 10.1007/s10822-011-9507-0. Epub 2011 Dec 13. J Comput Aided Mol Des. 2012. PMID: 22160587 No abstract available.

9

Substantial improvements in large-scale redocking and screening using the novel HYDE scoring function.

Schneider N, Hindle S, Lange G, Klein R, Albrecht J, Briem H, Beyer K, Claußen H, Gastreich M, Lemmen C, Rarey M. Schneider N, et al. Among authors: rarey m. J Comput Aided Mol Des. 2012 Jun;26(6):701-23. doi: 10.1007/s10822-011-9531-0. Epub 2011 Dec 27. J Comput Aided Mol Des. 2012. PMID: 22203423

10

A consistent description of HYdrogen bond and DEhydration energies in protein-ligand complexes: methods behind the HYDE scoring function.

Schneider N, Lange G, Hindle S, Klein R, Rarey M. Schneider N, et al. Among authors: rarey m. J Comput Aided Mol Des. 2013 Jan;27(1):15-29. doi: 10.1007/s10822-012-9626-2. Epub 2012 Dec 27. J Comput Aided Mol Des. 2013. PMID: 23269578

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