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Items: 1 to 20 of 214

1.

Population Scale Retrospective Analysis Reveals Potential Risk of Cholestasis in Pregnant Women Taking Omeprazole, Lansoprazole, and Amoxicillin.

Zhang Y, Shi D, Abagyan R, Dai W, Dong M.

Interdiscip Sci. 2019 May 20. doi: 10.1007/s12539-019-00335-w. [Epub ahead of print]

PMID:
31106388
2.

Extended Multitarget Pharmacology of Anticancer Drugs.

Shi D, Khan F, Abagyan R.

J Chem Inf Model. 2019 May 3. doi: 10.1021/acs.jcim.9b00031. [Epub ahead of print]

PMID:
31025863
3.
4.

2-Aminothiazole Derivatives as Selective Allosteric Modulators of the Protein Kinase CK2. 1. Identification of an Allosteric Binding Site.

Bestgen B, Krimm I, Kufareva I, Kamal AAM, Seetoh WG, Abell C, Hartmann RW, Abagyan R, Cochet C, Le Borgne M, Engel M, Lomberget T.

J Med Chem. 2019 Feb 28;62(4):1803-1816. doi: 10.1021/acs.jmedchem.8b01766. Epub 2019 Feb 18.

PMID:
30689953
5.

2-Aminothiazole Derivatives as Selective Allosteric Modulators of the Protein Kinase CK2. 2. Structure-Based Optimization and Investigation of Effects Specific to the Allosteric Mode of Action.

Bestgen B, Kufareva I, Seetoh W, Abell C, Hartmann RW, Abagyan R, Le Borgne M, Filhol O, Cochet C, Lomberget T, Engel M.

J Med Chem. 2019 Feb 28;62(4):1817-1836. doi: 10.1021/acs.jmedchem.8b01765. Epub 2019 Feb 13.

PMID:
30689946
6.

Molecular Basis of Action of a Small-Molecule Positive Allosteric Modulator Agonist at the Type 1 Cholecystokinin Holoreceptor.

Desai AJ, Mechin I, Nagarajan K, Valant C, Wootten D, Lam PCH, Orry A, Abagyan R, Nair A, Sexton PM, Christopoulos A, Miller LJ.

Mol Pharmacol. 2019 Mar;95(3):245-259. doi: 10.1124/mol.118.114082. Epub 2018 Dec 27.

PMID:
30591538
7.

Hybrid receptor structure/ligand-based docking and activity prediction in ICM: development and evaluation in D3R Grand Challenge 3.

Lam PC, Abagyan R, Totrov M.

J Comput Aided Mol Des. 2019 Jan;33(1):35-46. doi: 10.1007/s10822-018-0139-5. Epub 2018 Aug 9.

PMID:
30094533
8.

In silico discovery of small molecules that inhibit RfaH recruitment to RNA polymerase.

Svetlov D, Shi D, Twentyman J, Nedialkov Y, Rosen DA, Abagyan R, Artsimovitch I.

Mol Microbiol. 2018 Oct;110(1):128-142. doi: 10.1111/mmi.14093. Epub 2018 Oct 2.

PMID:
30069925
9.

Protein-RNA Docking Using ICM.

Arnautova YA, Abagyan R, Totrov M.

J Chem Theory Comput. 2018 Sep 11;14(9):4971-4984. doi: 10.1021/acs.jctc.8b00293. Epub 2018 Aug 9.

PMID:
30016588
10.

Population scale retrospective analysis reveals distinctive antidepressant and anxiolytic effects of diclofenac, ketoprofen and naproxen in patients with pain.

Makunts T, Cohen IV, Lee KC, Abagyan R.

PLoS One. 2018 Apr 18;13(4):e0195521. doi: 10.1371/journal.pone.0195521. eCollection 2018.

11.

Hedgehog pathway and smoothened inhibitors in cancer therapies.

Chahal KK, Parle M, Abagyan R.

Anticancer Drugs. 2018 Jun;29(5):387-401. doi: 10.1097/CAD.0000000000000609. Review.

PMID:
29537987
12.

Identification of new benzamide inhibitor against α-subunit of tryptophan synthase from Mycobacterium tuberculosis through structure-based virtual screening, anti-tuberculosis activity and molecular dynamics simulations.

Naz S, Farooq U, Ali S, Sarwar R, Khan S, Abagyan R.

J Biomol Struct Dyn. 2019 Mar;37(4):1043-1053. doi: 10.1080/07391102.2018.1448303. Epub 2018 Mar 13.

PMID:
29502488
13.

Revisiting Antipsychotic Drug Actions Through Gene Networks Associated With Schizophrenia.

Kauppi K, Rosenthal SB, Lo MT, Sanyal N, Jiang M, Abagyan R, McEvoy LK, Andreassen OA, Chen CH.

Am J Psychiatry. 2018 Jul 1;175(7):674-682. doi: 10.1176/appi.ajp.2017.17040410. Epub 2018 Mar 2.

PMID:
29495895
14.

CYP51 is an essential drug target for the treatment of primary amoebic meningoencephalitis (PAM).

Debnath A, Calvet CM, Jennings G, Zhou W, Aksenov A, Luth MR, Abagyan R, Nes WD, McKerrow JH, Podust LM.

PLoS Negl Trop Dis. 2017 Dec 28;11(12):e0006104. doi: 10.1371/journal.pntd.0006104. eCollection 2017 Dec.

15.

Multi-targeting Drug Community Challenge.

Schlessinger A, Abagyan R, Carlson HA, Dang KK, Guinney J, Cagan RL.

Cell Chem Biol. 2017 Dec 21;24(12):1434-1435. doi: 10.1016/j.chembiol.2017.12.006. No abstract available.

16.

The anthelmintic praziquantel is a human serotoninergic G-protein-coupled receptor ligand.

Chan JD, Cupit PM, Gunaratne GS, McCorvy JD, Yang Y, Stoltz K, Webb TR, Dosa PI, Roth BL, Abagyan R, Cunningham C, Marchant JS.

Nat Commun. 2017 Dec 5;8(1):1910. doi: 10.1038/s41467-017-02084-0.

17.
18.

Analysis of drug binding pockets and repurposing opportunities for twelve essential enzymes of ESKAPE pathogens.

Naz S, Ngo T, Farooq U, Abagyan R.

PeerJ. 2017 Sep 19;5:e3765. doi: 10.7717/peerj.3765. eCollection 2017.

19.

Ligand-biased ensemble receptor docking (LigBEnD): a hybrid ligand/receptor structure-based approach.

Lam PC, Abagyan R, Totrov M.

J Comput Aided Mol Des. 2018 Jan;32(1):187-198. doi: 10.1007/s10822-017-0058-x. Epub 2017 Sep 8.

20.

Phenotypic, chemical and functional characterization of cyclic nucleotide phosphodiesterase 4 (PDE4) as a potential anthelmintic drug target.

Long T, Rojo-Arreola L, Shi D, El-Sakkary N, Jarnagin K, Rock F, Meewan M, Rascón AA Jr, Lin L, Cunningham KA, Lemieux GA, Podust L, Abagyan R, Ashrafi K, McKerrow JH, Caffrey CR.

PLoS Negl Trop Dis. 2017 Jul 13;11(7):e0005680. doi: 10.1371/journal.pntd.0005680. eCollection 2017 Jul.

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