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CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity

Autor: Geven Piir, Paola Gramatica, Vinicius M. Alves, Uko Maran, Xianliang Qiao, Michel Petitjean, Christopher M. Grulke, Karl-Werner Schramm, Giuseppe Felice Mangiatordi, Antony J. Williams, Barun Bhhatarai, Sherif Farag, Alexey V. Zakharov, Chetan Rupakheti, Emilio Benfenati, Weida Tong, Chandrabose Selvaraj, Eva Bay Wedebye, Fang Bai, Sugunadevi Sakkiah, Nicole Kleinstreuer, Ann M. Richard, Orazio Nicolotti, Huixiao Hong, George Van Den Driessche, Ilya A. Balabin, Eugene N. Muratov, Imran Shah, Ulf Norinder, Jiazhong Li, Huanxiang Liu, Viviana Consonni, Igor V. Tetko, Pavel V. Pogodin, Ruili Huang, Ester Papa, Ahmed Abdelaziz, Dragos Horvath, Alexandre Varnek, Patricia Ruiz, Carolina Horta Andrade, Domenico Alberga, Ziye Zheng, Roberto Todeschini, Daniela Trisciuzzi, Nina Jeliazkova, Xuehua Li, Dac-Trung Nguyen, Gilles Marcou, Zhongyu Wang, Kamel Mansouri, Alexander Tropsha, Yun Tang, Alessandro Sangion, Todd M. Martin, Xin Hu, Scott Boyer, Hongbin Xie, Serena Manganelli, Richard S. Judson, Nikolai Georgiev Nikolov, Jingwen Chen, Denis Fourches, Vladimir Poroikov, Alfonso T. García-Sosa, Alessandra Roncaglioni, Davide Ballabio, Patrik L. Andersson, Sulev Sild, Francesca Grisoni, Lixia Sun, Olivier Taboureau

Publikováno v: Environmental Health Perspectives
Mansouri, K, Kleinstreuer, N, Abdelaziz, A M, Alberga, D, Alves, V M, Andersson, P L, Andrade, C H, Bai, F, Balabin, I, Ballabio, D, Benfenati, E, Bhhatarai, B, Boyer, S, Chen, J, Consonni, V, Farag, S, Fourches, D, García-Sosa, A T, Gramatica, P, Grisoni, F, Grulke, C M, Hong, H, Horvath, D, Hu, X, Huang, R, Jeliazkova, N, Li, J, Li, X, Liu, H, Manganelli, S, Mangiatordi, G F, Maran, U, Marcou, G, Martin, T, Muratov, E, Nguyen, D-T, Nicolotti, O, Nikolov, N G, Norinder, U, Papa, E, Petitjean, M, Piir, G, Pogodin, P, Poroikov, V, Qiao, X, Richard, A M, Roncaglioni, A, Ruiz, P, Rupakheti, C, Sakkiah, S, Sangion, A, Schramm, K-W, Selvaraj, C, Shah, I, Sild, S, Sun, L, Taboureau, O, Tang, Y, Tetko, I V, Todeschini, R, Tong, W, Trisciuzzi, D, Tropsha, A, Van Den Driessche, G, Varnek, A, Wang, Z, Wedebye, E B, Williams, A J, Xie, H, Zakharov, A V, Zheng, Z & Judson, R S 2020, ' CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity ', Environmental Health Perspectives, vol. 128, no. 2, 027002 . https://doi.org/10.1289/ehp5580
Environmental Health Perspectives, National Institute of Environmental Health Sciences, 2020, 128 (2), pp.027002. ⟨10.1289/EHP5580⟩

Background:Endocrine disrupting chemicals (EDCs) are xenobiotics that mimic the interaction of natural hormones and alter synthesis, transport, or metabolic pathways. The prospect of EDCs causing adverse health effects in humans and wildlife has led

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7005b1d9a5d2e302730cc73ba1c96554
http://europepmc.org/articles/PMC7064318

Molecular interactions between a diphenyl scaffold and PED/PEA15: Implications for type II diabetes therapeutics targeting PED/PEA15 - Phospholipase D1 interaction.

Autor: Mercurio I; Institute of Crystallography, CNR, Via Amendola 122/o, 70126 Bari, Italy.; Department of Environmental, Biological and Pharmaceutical Sciences and Technologies, University of Campania 'Luigi Vanvitelli', Via Vivaldi 43, 81100 Caserta, Italy., D'Abrosca G; Department of Clinical and Experimental Medicine, University of Foggia, Viale Pinto 1, 71122 Foggia, Italy.; Institute of Crystallography, CNR, Via Vivaldi 43, 81100, Caserta, Italy., Della Valle M; Department of Environmental, Biological and Pharmaceutical Sciences and Technologies, University of Campania 'Luigi Vanvitelli', Via Vivaldi 43, 81100 Caserta, Italy., Malgieri G; Department of Environmental, Biological and Pharmaceutical Sciences and Technologies, University of Campania 'Luigi Vanvitelli', Via Vivaldi 43, 81100 Caserta, Italy., Fattorusso R; Department of Environmental, Biological and Pharmaceutical Sciences and Technologies, University of Campania 'Luigi Vanvitelli', Via Vivaldi 43, 81100 Caserta, Italy., Isernia C; Department of Environmental, Biological and Pharmaceutical Sciences and Technologies, University of Campania 'Luigi Vanvitelli', Via Vivaldi 43, 81100 Caserta, Italy., Russo L; Department of Environmental, Biological and Pharmaceutical Sciences and Technologies, University of Campania 'Luigi Vanvitelli', Via Vivaldi 43, 81100 Caserta, Italy., Di Gaetano S; Institute of Biostructures and Bioimaging, CNR, Via P. Castellino 111, 80131 Naples, Italy., Pedone EM; Institute of Biostructures and Bioimaging, CNR, Via P. Castellino 111, 80131 Naples, Italy., Pirone L; Institute of Biostructures and Bioimaging, CNR, Via P. Castellino 111, 80131 Naples, Italy., Del Gatto A; Institute of Biostructures and Bioimaging, CNR, Via P. Castellino 111, 80131 Naples, Italy., Zaccaro L; Institute of Biostructures and Bioimaging, CNR, Via P. Castellino 111, 80131 Naples, Italy., Alberga D; Institute of Crystallography, CNR, Via Amendola 122/o, 70126 Bari, Italy., Saviano M; Institute of Crystallography, CNR, Via Vivaldi 43, 81100, Caserta, Italy., Mangiatordi GF; Institute of Crystallography, CNR, Via Amendola 122/o, 70126 Bari, Italy.

Publikováno v: Computational and structural biotechnology journal [Comput Struct Biotechnol J] 2024 May 04; Vol. 23, pp. 2001-2010. Date of Electronic Publication: 2024 May 04 (Print Publication: 2024).

ALPACA: A machine Learning Platform for Affinity and selectivity profiling of CAnnabinoids receptors modulators.

Autor: Delre P; CNR - Institute of Crystallography, Via Amendola 122/o, 70126, Bari, Italy., Contino M; Department of Pharmacy - Pharmaceutical Sciences, University of Bari 'Aldo Moro', via E. Orabona, 4, I-70125, Bari, Italy., Alberga D; CNR - Institute of Crystallography, Via Amendola 122/o, 70126, Bari, Italy., Saviano M; CNR - Institute of Crystallography, Via Vivaldi 43, 81100, Caserta, Italy., Corriero N; CNR - Institute of Crystallography, Via Amendola 122/o, 70126, Bari, Italy. Electronic address: nicola.corriero@ic.cnr.it., Mangiatordi GF; CNR - Institute of Crystallography, Via Amendola 122/o, 70126, Bari, Italy. Electronic address: giuseppe.mangiatordi@ic.cnr.it.

Publikováno v: Computers in biology and medicine [Comput Biol Med] 2023 Sep; Vol. 164, pp. 107314. Date of Electronic Publication: 2023 Aug 07.

Quantitative Polypharmacology Profiling Based on a Multifingerprint Similarity Predictive Approach.

Autor: Ciriaco F; Dipartimento di Chimica, Università degli Studi di Bari 'Aldo Moro', Via E. Orabona, 4, I-70126 Bari, Italy., Gambacorta N; Dipartimento di Farmacia-Scienze del Farmaco, Università degli Studi di Bari 'Aldo Moro', Via E. Orabona, 4, I-70126 Bari, Italy., Alberga D; Dipartimento di Farmacia-Scienze del Farmaco, Università degli Studi di Bari 'Aldo Moro', Via E. Orabona, 4, I-70126 Bari, Italy., Nicolotti O; Dipartimento di Farmacia-Scienze del Farmaco, Università degli Studi di Bari 'Aldo Moro', Via E. Orabona, 4, I-70126 Bari, Italy.

Publikováno v: Journal of chemical information and modeling [J Chem Inf Model] 2021 Oct 25; Vol. 61 (10), pp. 4868-4876. Date of Electronic Publication: 2021 Sep 27.