Lemmen C - Search Results

1

SAR by Space: Enriching Hit Sets from the Chemical Space.

Klingler FM, Gastreich M, Grygorenko OO, Savych O, Borysko P, Griniukova A, Gubina KE, Lemmen C, Moroz YS. Klingler FM, et al. Among authors: lemmen c. Molecules. 2019 Aug 26;24(17):3096. doi: 10.3390/molecules24173096. Molecules. 2019. PMID: 31454992 Free PMC article.

2

The FlexX database docking environment--rational extraction of receptor based pharmacophores.

Claussen H, Gastreich M, Apelt V, Greene J, Hindle SA, Lemmen C. Claussen H, et al. Among authors: lemmen c. Curr Drug Discov Technol. 2004 Jan;1(1):49-60. doi: 10.2174/1570163043484815. Curr Drug Discov Technol. 2004. PMID: 16472219

3

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: lemmen c. 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

4

Chemical space docking enables large-scale structure-based virtual screening to discover ROCK1 kinase inhibitors.

Beroza P, Crawford JJ, Ganichkin O, Gendelev L, Harris SF, Klein R, Miu A, Steinbacher S, Klingler FM, Lemmen C. Beroza P, et al. Among authors: lemmen c. Nat Commun. 2022 Oct 28;13(1):6447. doi: 10.1038/s41467-022-33981-8. Nat Commun. 2022. PMID: 36307407 Free PMC article.

5

SpaceGrow: efficient shape-based virtual screening of billion-sized combinatorial fragment spaces.

Hönig SMN, Flachsenberg F, Ehrt C, Neumann A, Schmidt R, Lemmen C, Rarey M. Hönig SMN, et al. Among authors: lemmen c. J Comput Aided Mol Des. 2024 Mar 17;38(1):13. doi: 10.1007/s10822-024-00551-7. J Comput Aided Mol Des. 2024. PMID: 38493240 Free PMC article.

6

Comparison of Large Chemical Spaces.

Lessel U, Lemmen C. Lessel U, et al. Among authors: lemmen c. ACS Med Chem Lett. 2019 Sep 11;10(10):1504-1510. doi: 10.1021/acsmedchemlett.9b00331. eCollection 2019 Oct 10. ACS Med Chem Lett. 2019. PMID: 31620241 Free PMC article.

7

Time-efficient flexible superposition of medium-sized molecules.

Lemmen C, Lengauer T. Lemmen C, et al. J Comput Aided Mol Des. 1997 Jul;11(4):357-68. doi: 10.1023/a:1007959729800. J Comput Aided Mol Des. 1997. PMID: 9334902

8

A novel shape-feature based approach to virtual library screening.

Putta S, Lemmen C, Beroza P, Greene J. Putta S, et al. Among authors: lemmen c. J Chem Inf Comput Sci. 2002 Sep-Oct;42(5):1230-40. doi: 10.1021/ci0255026. J Chem Inf Comput Sci. 2002. PMID: 12377013

9

Using ensembles to classify compounds for drug discovery.

Lanctot JK, Putta S, Lemmen C, Greene J. Lanctot JK, et al. Among authors: lemmen c. J Chem Inf Comput Sci. 2003 Nov-Dec;43(6):2163-9. doi: 10.1021/ci034129e. J Chem Inf Comput Sci. 2003. PMID: 14632468

10

Similarity searching and scaffold hopping in synthetically accessible combinatorial chemistry spaces.

Boehm M, Wu TY, Claussen H, Lemmen C. Boehm M, et al. Among authors: lemmen c. J Med Chem. 2008 Apr 24;51(8):2468-80. doi: 10.1021/jm0707727. Epub 2008 Apr 2. J Med Chem. 2008. PMID: 18380426

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