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Items: 1 to 20 of 61

1.

Getting Docking into Shape Using Negative Image-Based Rescoring.

Kurkinen ST, Lätti S, Pentikäinen OT, Postila PA.

J Chem Inf Model. 2019 Jul 24. doi: 10.1021/acs.jcim.9b00383. [Epub ahead of print]

PMID:
31290660
2.

Fragment- and negative image-based screening of phosphodiesterase 10A inhibitors.

Jokinen EM, Postila PA, Ahinko M, Niinivehmas S, Pentikäinen OT.

Chem Biol Drug Des. 2019 Jul 1. doi: 10.1111/cbdd.13584. [Epub ahead of print]

PMID:
31260165
3.

A Practical Perspective: The Effect of Ligand Conformers on the Negative Image-Based Screening.

Ahinko M, Kurkinen ST, Niinivehmas SP, Pentikäinen OT, Postila PA.

Int J Mol Sci. 2019 Jun 6;20(11). pii: E2779. doi: 10.3390/ijms20112779.

4.

Suitability of MMGBSA for the selection of correct ligand binding modes from docking results.

Ahinko M, Niinivehmas S, Jokinen E, Pentikäinen OT.

Chem Biol Drug Des. 2019 Apr;93(4):522-538. doi: 10.1111/cbdd.13446. Epub 2018 Dec 23.

PMID:
30468569
5.

Development of new Coumarin-based profluorescent substrates for human cytochrome P450 enzymes.

Juvonen RO, Ahinko M, Huuskonen J, Raunio H, Pentikäinen OT.

Xenobiotica. 2019 Sep;49(9):1015-1024. doi: 10.1080/00498254.2018.1530399. Epub 2018 Nov 29.

PMID:
30272491
6.

Discovery of Retinoic Acid-Related Orphan Receptor γt Inverse Agonists via Docking and Negative Image-Based Screening.

Rauhamäki S, Postila PA, Lätti S, Niinivehmas S, Multamäki E, Liedl KR, Pentikäinen OT.

ACS Omega. 2018 Jun 30;3(6):6259-6266. doi: 10.1021/acsomega.8b00603. Epub 2018 Jun 11.

7.

Effects of cold acclimation and dsRNA injections on Gs1l gene splicing in Drosophila montana.

Hopkins D, Envall T, Poikela N, Pentikäinen OT, Kankare M.

Sci Rep. 2018 May 15;8(1):7577. doi: 10.1038/s41598-018-25872-0.

8.

Improving Docking Performance Using Negative Image-Based Rescoring.

Kurkinen ST, Niinivehmas S, Ahinko M, Lätti S, Pentikäinen OT, Postila PA.

Front Pharmacol. 2018 Mar 26;9:260. doi: 10.3389/fphar.2018.00260. eCollection 2018.

9.

Blocking oestradiol synthesis pathways with potent and selective coumarin derivatives.

Niinivehmas S, Postila PA, Rauhamäki S, Manivannan E, Kortet S, Ahinko M, Huuskonen P, Nyberg N, Koskimies P, Lätti S, Multamäki E, Juvonen RO, Raunio H, Pasanen M, Huuskonen J, Pentikäinen OT.

J Enzyme Inhib Med Chem. 2018 Dec;33(1):743-754. doi: 10.1080/14756366.2018.1452919.

10.

Structure-Activity Relationship Analysis of 3-Phenylcoumarin-Based Monoamine Oxidase B Inhibitors.

Rauhamäki S, Postila PA, Niinivehmas S, Kortet S, Schildt E, Pasanen M, Manivannan E, Ahinko M, Koskimies P, Nyberg N, Huuskonen P, Multamäki E, Pasanen M, Juvonen RO, Raunio H, Huuskonen J, Pentikäinen OT.

Front Chem. 2018 Mar 2;6:41. doi: 10.3389/fchem.2018.00041. eCollection 2018.

11.

Molecular Docking-Based Design and Development of a Highly Selective Probe Substrate for UDP-glucuronosyltransferase 1A10.

Juvonen RO, Rauhamäki S, Kortet S, Niinivehmas S, Troberg J, Petsalo A, Huuskonen J, Raunio H, Finel M, Pentikäinen OT.

Mol Pharm. 2018 Mar 5;15(3):923-933. doi: 10.1021/acs.molpharmaceut.7b00871. Epub 2018 Feb 15.

12.

Identification of the Privileged Position in the Imidazo[1,2-a]pyridine Ring of Phosphonocarboxylates for Development of Rab Geranylgeranyl Transferase (RGGT) Inhibitors.

Kaźmierczak A, Kusy D, Niinivehmas SP, Gmach J, Joachimiak Ł, Pentikäinen OT, Gendaszewska-Darmach E, Błażewska KM.

J Med Chem. 2017 Nov 9;60(21):8781-8800. doi: 10.1021/acs.jmedchem.7b00811. Epub 2017 Oct 17.

PMID:
28953373
13.

Skeletal Dysplasia Mutations Effect on Human Filamins' Structure and Mechanosensing.

Seppälä J, Bernardi RC, Haataja TJK, Hellman M, Pentikäinen OT, Schulten K, Permi P, Ylänne J, Pentikäinen U.

Sci Rep. 2017 Jun 26;7(1):4218. doi: 10.1038/s41598-017-04441-x.

14.

Rocker: Open source, easy-to-use tool for AUC and enrichment calculations and ROC visualization.

Lätti S, Niinivehmas S, Pentikäinen OT.

J Cheminform. 2016 Sep 7;8(1):45. doi: 10.1186/s13321-016-0158-y. eCollection 2016.

15.

The Influence of Hydrogen Bonding on Sphingomyelin/Colipid Interactions in Bilayer Membranes.

Yasuda T, Al Sazzad MA, Jäntti NZ, Pentikäinen OT, Slotte JP.

Biophys J. 2016 Jan 19;110(2):431-440. doi: 10.1016/j.bpj.2015.11.3515.

16.

Identification of estrogen receptor α ligands with virtual screening techniques.

Niinivehmas SP, Manivannan E, Rauhamäki S, Huuskonen J, Pentikäinen OT.

J Mol Graph Model. 2016 Mar;64:30-39. doi: 10.1016/j.jmgm.2015.12.006. Epub 2016 Jan 4.

PMID:
26774287
17.

Case-specific performance of MM-PBSA, MM-GBSA, and SIE in virtual screening.

Virtanen SI, Niinivehmas SP, Pentikäinen OT.

J Mol Graph Model. 2015 Nov;62:303-318. doi: 10.1016/j.jmgm.2015.10.012. Epub 2015 Oct 30.

PMID:
26550792
18.

Ultrafast protein structure-based virtual screening with Panther.

Niinivehmas SP, Salokas K, Lätti S, Raunio H, Pentikäinen OT.

J Comput Aided Mol Des. 2015 Oct;29(10):989-1006. doi: 10.1007/s10822-015-9870-3. Epub 2015 Sep 25.

PMID:
26407559
19.

Reliability of Virtual Screening Methods in Prediction of PDE4B-inhibitor Activity.

Shubina V, Niinivehmas S, Pentikainen OT.

Curr Drug Discov Technol. 2015;12(2):117-26. Review.

PMID:
26135856
20.

Modeling of interactions between xenobiotics and cytochrome P450 (CYP) enzymes.

Raunio H, Kuusisto M, Juvonen RO, Pentikäinen OT.

Front Pharmacol. 2015 Jun 12;6:123. doi: 10.3389/fphar.2015.00123. eCollection 2015. Review.

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