Rodde S - Search Results

1

Benefit of Retraining pKa Models Studied Using Internally Measured Data.

Gedeck P, Lu Y, Skolnik S, Rodde S, Dollinger G, Jia W, Berellini G, Vianello R, Faller B, Lombardo F. Gedeck P, et al. Among authors: rodde s. J Chem Inf Model. 2015 Jul 27;55(7):1449-59. doi: 10.1021/acs.jcim.5b00172. Epub 2015 Jun 29. J Chem Inf Model. 2015. PMID: 26052622

2

What is modulating solubility in simulated intestinal fluids?

Ottaviani G, Gosling DJ, Patissier C, Rodde S, Zhou L, Faller B. Ottaviani G, et al. Among authors: rodde s. Eur J Pharm Sci. 2010 Nov 20;41(3-4):452-7. doi: 10.1016/j.ejps.2010.07.012. Epub 2010 Jul 23. Eur J Pharm Sci. 2010. PMID: 20656026

3

Developing Collaborative QSAR Models Without Sharing Structures.

Gedeck P, Skolnik S, Rodde S. Gedeck P, et al. Among authors: rodde s. J Chem Inf Model. 2017 Aug 28;57(8):1847-1858. doi: 10.1021/acs.jcim.7b00315. Epub 2017 Jul 25. J Chem Inf Model. 2017. PMID: 28723087

4

Prediction of pK_a Using Machine Learning Methods with Rooted Topological Torsion Fingerprints: Application to Aliphatic Amines.

Lu Y, Anand S, Shirley W, Gedeck P, Kelley BP, Skolnik S, Rodde S, Nguyen M, Lindvall M, Jia W. Lu Y, et al. Among authors: rodde s. J Chem Inf Model. 2019 Nov 25;59(11):4706-4719. doi: 10.1021/acs.jcim.9b00498. Epub 2019 Nov 5. J Chem Inf Model. 2019. PMID: 31647238

5

Reactivities of acrylamide warheads toward cysteine targets: a QM/ML approach to covalent inhibitor design.

Danilack AD, Dickson CJ, Soylu C, Fortunato M, Rodde S, Munkler H, Hornak V, Duca JS. Danilack AD, et al. Among authors: rodde s. J Comput Aided Mol Des. 2024 May 1;38(1):21. doi: 10.1007/s10822-024-00560-6. J Comput Aided Mol Des. 2024. PMID: 38693331

6

High accuracy quantum-chemistry-based calculation and blind prediction of macroscopic pKa values in the context of the SAMPL6 challenge.

Pracht P, Wilcken R, Udvarhelyi A, Rodde S, Grimme S. Pracht P, et al. Among authors: rodde s. J Comput Aided Mol Des. 2018 Oct;32(10):1139-1149. doi: 10.1007/s10822-018-0145-7. Epub 2018 Aug 23. J Comput Aided Mol Des. 2018. PMID: 30141103

7

Nonclassical Zwitterions as a Design Principle to Reduce Lipophilicity without Impacting Permeability.

Möbitz H, Dittrich B, Rodde S, Strang R. Möbitz H, et al. Among authors: rodde s. J Med Chem. 2024 May 15. doi: 10.1021/acs.jmedchem.4c00596. Online ahead of print. J Med Chem. 2024. PMID: 38747896

8

Effect of Flexibility, Lipophilicity, and the Location of Polar Residues on the Passive Membrane Permeability of a Series of Cyclic Decapeptides.

Wang S, König G, Roth HJ, Fouché M, Rodde S, Riniker S. Wang S, et al. Among authors: rodde s. J Med Chem. 2021 Sep 9;64(17):12761-12773. doi: 10.1021/acs.jmedchem.1c00775. Epub 2021 Aug 18. J Med Chem. 2021. PMID: 34406766 Free article.

9

ReSCoSS: a flexible quantum chemistry workflow identifying relevant solution conformers of drug-like molecules.

Udvarhelyi A, Rodde S, Wilcken R. Udvarhelyi A, et al. Among authors: rodde s. J Comput Aided Mol Des. 2021 Apr;35(4):399-415. doi: 10.1007/s10822-020-00337-7. Epub 2020 Aug 17. J Comput Aided Mol Des. 2021. PMID: 32803515

10

Polar/apolar interfaces modulate the conformational behavior of cyclic peptides with impact on their passive membrane permeability.

Linker SM, Schellhaas C, Ries B, Roth HJ, Fouché M, Rodde S, Riniker S. Linker SM, et al. Among authors: rodde s. RSC Adv. 2022 Feb 16;12(10):5782-5796. doi: 10.1039/d1ra09025a. eCollection 2022 Feb 16. RSC Adv. 2022. PMID: 35424539 Free PMC article.

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