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Items: 1 to 20 of 36

1.

CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity.

Mansouri K, Kleinstreuer N, Abdelaziz AM, Alberga D, Alves VM, Andersson PL, Andrade CH, Bai F, Balabin I, Ballabio D, Benfenati E, Bhhatarai B, Boyer S, Chen J, Consonni V, Farag S, Fourches D, García-Sosa AT, Gramatica P, Grisoni F, Grulke CM, Hong H, Horvath D, Hu X, Huang R, Jeliazkova N, Li J, Li X, Liu H, Manganelli S, Mangiatordi GF, Maran U, Marcou G, Martin T, Muratov E, Nguyen DT, Nicolotti O, Nikolov NG, Norinder U, Papa E, Petitjean M, Piir G, Pogodin P, Poroikov V, Qiao X, Richard AM, Roncaglioni A, Ruiz P, Rupakheti C, Sakkiah S, Sangion A, Schramm KW, Selvaraj C, Shah I, Sild S, Sun L, Taboureau O, Tang Y, Tetko IV, Todeschini R, Tong W, Trisciuzzi D, Tropsha A, Van Den Driessche G, Varnek A, Wang Z, Wedebye EB, Williams AJ, Xie H, Zakharov AV, Zheng Z, Judson RS.

Environ Health Perspect. 2020 Feb;128(2):27002. doi: 10.1289/EHP5580. Epub 2020 Feb 7.

2.

Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes-6.

Vanden Eynde JJ, Mangoni AA, Rautio J, Leprince J, Azuma YT, García-Sosa AT, Hulme C, Jampilek J, Karaman R, Li W, Gomes PAC, Hadjipavlou-Litina D, Capasso R, Geronikaki A, Cerchia L, Sabatier JM, Ragno R, Tuccinardi T, Trabocchi A, Winum JY, Luque FJ, Prokai-Tatrai K, Spetea M, Gütschow M, Kosalec I, Guillou C, Vasconcelos MH, Kokotos G, Rastelli G, de Sousa ME, Manera C, Gemma S, Mangani S, Siciliano C, Galdiero S, Liu H, Scott PJH, de Los Ríos C, Agrofoglio LA, Collina S, Guedes RC, Muñoz-Torrero D.

Molecules. 2019 Dec 28;25(1). pii: E119. doi: 10.3390/molecules25010119.

3.

Structural insights and binding analysis for determining the molecular bases for programmed cell death protein ligand-1 inhibition.

Acúrcio RC, Leonardo-Sousa C, García-Sosa AT, Salvador JA, Florindo HF, Guedes RC.

Medchemcomm. 2019 Jul 29;10(10):1810-1818. doi: 10.1039/c9md00326f. eCollection 2019 Oct 1.

4.

The Novel Serine/Threonine Protein Kinase LmjF.22.0810 from Leishmania major may be Involved in the Resistance to Drugs such as Paromomycin.

Vacas A, Fernández-Rubio C, Algarabel M, Peña-Guerrero J, Larrea E, Rocha Formiga F, García-Sosa AT, Nguewa PA.

Biomolecules. 2019 Nov 11;9(11). pii: E723. doi: 10.3390/biom9110723.

5.

Benford's law in medicinal chemistry: Implications for drug design.

García-Sosa AT.

Future Med Chem. 2019 Sep;11(17):2247-2253. doi: 10.4155/fmc-2019-0006.

PMID:
31581910
6.

Synthesis, In Silico, and In Vitro Evaluation of Anti-Leishmanial Activity of Oxadiazoles and Indolizine Containing Compounds Flagged against Anti-Targets.

Stevanovic S, Sencanski M, Danel M, Menendez C, Belguedj R, Bouraiou A, Nikolic K, Cojean S, Loiseau PM, Glisic S, Baltas M, García-Sosa AT.

Molecules. 2019 Apr 2;24(7). pii: E1282. doi: 10.3390/molecules24071282.

7.

Editorial: Multi-Target-Directed Ligands (MTDL) as Challenging Research Tools in Drug Discovery: From Design to Pharmacological Evaluation.

Alcaro S, Bolognesi ML, García-Sosa AT, Rapposelli S.

Front Chem. 2019 Feb 18;7:71. doi: 10.3389/fchem.2019.00071. eCollection 2019. No abstract available.

8.

Best Practices for QSAR Model Reporting: Physical and Chemical Properties, Ecotoxicity, Environmental Fate, Human Health, and Toxicokinetics Endpoints.

Piir G, Kahn I, García-Sosa AT, Sild S, Ahte P, Maran U.

Environ Health Perspect. 2018 Dec;126(12):126001. doi: 10.1289/EHP3264. Review.

9.

Molecular Dynamics Simulations of the Interactions between Glial Cell Line-Derived Neurotrophic Factor Family Receptor GFRα1 and Small-Molecule Ligands.

Ivanova L, Tammiku-Taul J, García-Sosa AT, Sidorova Y, Saarma M, Karelson M.

ACS Omega. 2018 Sep 30;3(9):11407-11414. doi: 10.1021/acsomega.8b01524. Epub 2018 Sep 19.

10.

Selenazolyl-hydrazones as Novel Selective MAO Inhibitors With Antiproliferative and Antioxidant Activities: Experimental and In-silico Studies.

Elshaflu H, Todorović TR, Nikolić M, Lolić A, Višnjevac A, Hagenow S, Padrón JM, García-Sosa AT, Djordjević IS, Grubišić S, Stark H, Filipović NR.

Front Chem. 2018 Jul 3;6:247. doi: 10.3389/fchem.2018.00247. eCollection 2018.

11.

Cobalt Complex with Thiazole-Based Ligand as New Pseudomonas aeruginosa Quorum Quencher, Biofilm Inhibitor and Virulence Attenuator.

Borges A, Simões M, Todorović TR, Filipović NR, García-Sosa AT.

Molecules. 2018 Jun 8;23(6). pii: E1385. doi: 10.3390/molecules23061385.

12.

Recovering Actives in Multi-Antitarget and Target Design of Analogs of the Myosin II Inhibitor Blebbistatin.

Roman BI, Guedes RC, Stevens CV, García-Sosa AT.

Front Chem. 2018 May 24;6:179. doi: 10.3389/fchem.2018.00179. eCollection 2018.

13.

Data Mining and Machine Learning Models for Predicting Drug Likeness and Their Disease or Organ Category.

Yosipof A, Guedes RC, García-Sosa AT.

Front Chem. 2018 May 9;6:162. doi: 10.3389/fchem.2018.00162. eCollection 2018.

14.

Designing Ligands for Leishmania, Plasmodium, and Aspergillus N-Myristoyl Transferase with Specificity and Anti-Target-Safe Virtual Libraries.

Garcia-Sosa AT.

Curr Comput Aided Drug Des. 2018;14(2):131-141. doi: 10.2174/1573409914666180308163231.

PMID:
29521245
15.

Binding affinities of the farnesoid X receptor in the D3R Grand Challenge 2 estimated by free-energy perturbation and docking.

Olsson MA, García-Sosa AT, Ryde U.

J Comput Aided Mol Des. 2018 Jan;32(1):211-224. doi: 10.1007/s10822-017-0056-z. Epub 2017 Sep 6.

16.

Chemical structure and correlation analysis of HIV-1 NNRT and NRT inhibitors and database-curated, published inhibition constants with chemical structure in diverse datasets.

Viira B, García-Sosa AT, Maran U.

J Mol Graph Model. 2017 Sep;76:205-223. doi: 10.1016/j.jmgm.2017.06.019. Epub 2017 Jun 24.

PMID:
28738270
17.

Natural Variation in Arabidopsis Cvi-0 Accession Reveals an Important Role of MPK12 in Guard Cell CO2 Signaling.

Jakobson L, Vaahtera L, Tõldsepp K, Nuhkat M, Wang C, Wang YS, Hõrak H, Valk E, Pechter P, Sindarovska Y, Tang J, Xiao C, Xu Y, Gerst Talas U, García-Sosa AT, Kangasjärvi S, Maran U, Remm M, Roelfsema MR, Hu H, Kangasjärvi J, Loog M, Schroeder JI, Kollist H, Brosché M.

PLoS Biol. 2016 Dec 6;14(12):e2000322. doi: 10.1371/journal.pbio.2000322. eCollection 2016 Dec.

18.

Optimization of in vivo DNA delivery with NickFect peptide vectors.

Freimann K, Arukuusk P, Kurrikoff K, Vasconcelos LDF, Veiman KL, Uusna J, Margus H, Garcia-Sosa AT, Pooga M, Langel Ü.

J Control Release. 2016 Nov 10;241:135-143. doi: 10.1016/j.jconrel.2016.09.022. Epub 2016 Sep 21.

PMID:
27664329
19.

Arginase Flavonoid Anti-Leishmanial in Silico Inhibitors Flagged against Anti-Targets.

Glisic S, Sencanski M, Perovic V, Stevanovic S, García-Sosa AT.

Molecules. 2016 May 5;21(5). pii: E589. doi: 10.3390/molecules21050589.

20.

Design, discovery, modelling, synthesis, and biological evaluation of novel and small, low toxicity s-triazine derivatives as HIV-1 non-nucleoside reverse transcriptase inhibitors.

Viira B, Selyutina A, García-Sosa AT, Karonen M, Sinkkonen J, Merits A, Maran U.

Bioorg Med Chem. 2016 Jun 1;24(11):2519-29. doi: 10.1016/j.bmc.2016.04.018. Epub 2016 Apr 8.

PMID:
27108399

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