{"id":1869,"date":"2023-12-16T16:21:10","date_gmt":"2023-12-17T00:21:10","guid":{"rendered":"https:\/\/molecularforecaster.mysites.io\/references\/"},"modified":"2026-09-18T17:56:30","modified_gmt":"2026-09-19T00:56:30","slug":"references","status":"publish","type":"page","link":"https:\/\/molecularforecaster.com\/fr\/references\/","title":{"rendered":"Scientific Publications"},"content":{"rendered":"\n<div class=\"et_pb_section_0 et_pb_section et_section_regular et_block_section\"><div class=\"et_pb_row_0 et_pb_row et_block_row\"><div class=\"et_pb_column_0 et_pb_column et_pb_column_4_4 et-last-child et_block_column et_pb_css_mix_blend_mode_passthrough\"><div class=\"et_pb_text_0 et_pb_text et_pb_bg_layout_light et_pb_module et_block_module et_pb_text_align_center\"><div class=\"et_pb_text_inner\"><p>Scientific Publications<\/p>\n<\/div><\/div><\/div><\/div><\/div><div class=\"et_pb_section_1 et_pb_section et_section_regular et_block_section\"><div class=\"et_pb_row_1 et_pb_row et_block_row\"><div class=\"et_pb_column_1 et_pb_column et_pb_column_4_4 et-last-child et_block_column et_pb_css_mix_blend_mode_passthrough\"><div class=\"et_pb_text_1 et_pb_text et_pb_bg_layout_light et_pb_module et_block_module\"><div class=\"et_pb_text_inner\"><p>Featured Publications<\/p>\n<\/div><\/div><div class=\"et_pb_text_2 et_pb_text et_pb_bg_layout_light et_pb_module et_block_module\"><div class=\"et_pb_text_inner\"><p><span style=\"text-decoration: underline;\"><span style=\"font-size: 20px;\"><strong>Software Development:<\/strong><\/span><\/span><br \/><a href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.1c00701\"><\/a><\/p>\n<p><a href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.1c00701\">Labarre, A., Stille, J., Burai-Patrascu, M., Martins, A., Pottel, J., Moitessier, N.\u00a0<strong>Docking Ligands into Flexible and Solvated Macromolecules. 8. Forming New Bonds \u2013 Challenges and Opportunities.<\/strong>\u00a0<em>Journal of Chemical Information and Modeling<\/em>\u00a0(2022), 62, 1061-1077<\/a><\/p>\n<p><a href=\"https:\/\/www.nature.com\/articles\/s41929-020-0468-3\">Burai-Patrascu, M., Pottel, J., Pinus, S., Bezanson, M., Norrby, P-O., Moitessier, N.\u00a0<strong>From Desktop to Benchtop with automated computational workflows for computer-aided design in asymmetric catalysis<\/strong>\u00a0<em>Nature Catalysis<\/em>\u00a0(2020), 3, 574-584<\/a><\/p>\n<\/div><\/div><div class=\"et_pb_text_3 et_pb_text et_pb_bg_layout_light et_pb_module et_block_module\"><div class=\"et_pb_text_inner\"><p><span style=\"font-size: 20px;\"><strong><span style=\"text-decoration: underline;\">Usage Report:<\/span><br \/><\/strong><\/span><\/p>\n<p><a href=\"https:\/\/chemrxiv.org\/engage\/chemrxiv\/article-details\/62ec286badfd353fe6270e34\">Burai-Patrascu M., Nivedha A., Rostaing O., Chukka P., Moitessier N., Pottel J.\u00a0<strong>The First CACHE Challenge \u2013 Identifying Binders of the WD-Repeat Domain of Leucine-Rich Repeat Kinase 2<\/strong>\u00a0<em>ChemRxiv<\/em>\u00a0(2022)<\/a><\/p>\n<p><a href=\"https:\/\/www.science.org\/doi\/pdf\/10.1126\/science.aaz7381?download=true#:~:text=enantio-%20and%20atroposelective%20biocatalytic%20synthesis%20of%20planar%20chiral,simple%20building%20blocks%20and%20are%20decorated%20with%20functionality\">Gagnon, C., et al.\u00a0<strong>Biocatalytic Synthesis of Planar Chiral Macrocycles<\/strong>\u00a0<em>Science<\/em>\u00a0(2020), 367 (6480), 917-921<\/a><\/p>\n<\/div><\/div><div class=\"et_pb_text_4 et_pb_text et_pb_bg_layout_light et_pb_module et_block_module\"><div class=\"et_pb_text_inner\"><p><span style=\"text-decoration: underline;\"><span style=\"font-size: 20px;\"><strong>Comparative Study:<\/strong><\/span><\/span><\/p>\n<p><a href=\"https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jcim.8b00228\">Scarpino, A., et al.\u00a0<strong>Comparative Evaluation of Covalent Docking Tools\u00a0<\/strong><em>Journal of Chemical Information and Modeling<\/em>\u00a0(2018), 58, 7, 1441-1458<\/a><\/p>\n<p><a href=\"https:\/\/pubmed.ncbi.nlm.nih.gov\/25682361\/\">Xu, W., Lucke, A. J., Fairlie, D. P.\u00a0<strong>Comparing sixteen scoring functions for predicting biological activities of ligands for protein targets<\/strong>\u00a0<em>Journal of Molecular Graphics and Modelling<\/em>\u00a0(2015), 57, 76-88<\/a><\/p>\n<\/div><\/div><\/div><\/div><\/div><div class=\"et_pb_section_2 et_pb_section et_section_regular et_block_section\"><div class=\"et_pb_row_2 et_pb_row et_block_row\"><div class=\"et_pb_column_2 et_pb_column et_pb_column_4_4 et-last-child et_block_column et_pb_css_mix_blend_mode_passthrough\"><div class=\"et_pb_text_5 et_pb_text et_pb_bg_layout_light et_pb_module et_block_module\"><div class=\"et_pb_text_inner\"><p>Other Publications<\/p>\n<\/div><\/div><\/div><\/div><div class=\"et_pb_row_3 et_pb_row et_block_row\"><div class=\"et_pb_column_3 et_pb_column et_pb_column_4_4 et-last-child et_block_column et_pb_css_mix_blend_mode_passthrough\"><div class=\"et_pb_text_6 et_pb_text et_pb_bg_layout_light et_pb_module et_block_module list_spacing\"><div class=\"et_pb_text_inner\"><p><span style=\"text-decoration: underline;\"><span style=\"font-size: 20px;\"><strong>Our Science:<\/strong><\/span><\/span><a href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.1c00701\"><\/a><\/p>\n<p><a href=\"https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2023\/dd\/d3dd00110e\">Weiser B., Genzling J., Burai-Patrascu M., Rostaing O., Moitessier, N.\u00a0<strong>Machine Learning-Augmented Docking. 1. CYP inhibition prediction.<\/strong>\u00a0<em>Drug Discovery (2023), Advance Article<\/em><\/a><\/p>\n<p><a href=\"https:\/\/pubs.acs.org\/doi\/full\/10.1021\/acs.jcim.9b00163\">Wei, W., Luo, J., Waldisp\u00fchl, J., Moitessier, N.\u00a0<strong>Predicting Positions of Bridging Water Molecules in Nucleic Acid\u2013Ligand Complexes.<\/strong>\u00a0<em>Journal of Chemical Information and Modeling<\/em>\u00a0(2019), 59 (6), 2941-2951<\/a><\/p>\n<p><a href=\"http:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jcim.6b00648\">Pottel, J., Moitessier, N.\u00a0<strong>Customizable Generation of Synthetically Accessible, Local Chemical Subspaces.<\/strong>\u00a0<em>Journal of Chemical Information and Modeling<\/em>\u00a0(2017), 57, 454-467<\/a><\/p>\n<p><a href=\"http:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.accounts.6b00185\">Moitessier N., Pottel J., Therrien E., Englebienne P., Liu Z., Tomberg A., Corbeil C.R.\u00a0<strong>Medicinal Chemistry Projects Requiring Imaginative Structure-Based Drug Design Methods.<\/strong>\u00a0<em>Accounts of Chemical Research<\/em>\u00a0(2016), 49 (9), 1646-1657<\/a><\/p>\n<p><a href=\"http:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jcim.5b00525\">Pottel J., Moitessier N.\u00a0<strong>Single-Point Mutation with a Rotamer Library Toolkit: Toward Protein Engineering.\u00a0<\/strong><em>Journal of Chemical Information and Modeling\u00a0<\/em>(2015), 55, 12, 2657-2671<\/a><\/p>\n<p><a href=\"http:\/\/dx.doi.org\/10.1021\/ci400550m\">Pottel J., Therrien E., Gleason J.L., Moitessier N.\u00a0<strong>Docking Ligands into Flexible and Solvated Macromolecules. 6. Development and Application to the Docking of HDACs and other Zinc Metalloenzymes Inhibitors.\u00a0<\/strong><em>Journal of Chemical Information and Modeling\u00a0<\/em>(2014), 54, 254-265<\/a><\/p>\n<p><a href=\"http:\/\/dx.doi.org\/10.1021\/ci3003073\">Campagna-Slater V., Pottel J., Therrien E., Cantin L.-D., Moitessier N.\u00a0<strong>\u00a0Development of a computational tool to rival experts in the prediction of sites of metabolism of xenobiotics by P450s.\u00a0<\/strong><em>Journal of Chemical Information and Modeling\u00a0<\/em>(2012), 52, 2471-2483<\/a><\/p>\n<p><a href=\"http:\/\/dx.doi.org\/10.1021\/ci2004779\">Therrien E., Englebienne P., Arrowsmith A.G., Mendoza-Sanchez R., Corbeil C.R., Weill N., Campagna-Slater V., Moitessier N.<strong>\u00a0Integrating medicinal chemistry, organic\/combinatorial chemistry, and computational chemistry for the discovery of selective estrogen receptor modulators with FORECASTER, a novel platform for drug discovery.\u00a0<\/strong><em>Journal of Chemical Information and Modeling\u00a0<\/em>(2012), 52, 210-224<\/a><\/p>\n<p><a href=\"http:\/\/dx.doi.org\/10.1002\/jcc.21869\">Weill N., Corbeil C.R., De Schutter J.W., Moitessier N.\u00a0<strong>Toward a computational tool predicting the stereochemical outcome of asymmetric reactions: Development of the molecular mechanics-based program ACE and application to asymmetric epoxidation reactions.\u00a0<\/strong><em>Journal of Computational Chemistry\u00a0\u00a0<\/em>(2011), 32, 2878-2889<\/a><\/p>\n<p><a href=\"http:\/\/dx.doi.org\/10.1021\/ci900251k\">Englebienne P., Moitessier N.\u00a0<strong>Docking ligands into flexible and solvated macromolecules. 5. Force-field-based prediction of binding affinities of ligands to proteins.\u00a0<\/strong><em>Journal of Chemical Information and Modeling<\/em>\u00a0(2009), 49, 2564-2571<\/a><\/p>\n<p><a href=\"http:\/\/dx.doi.org\/10.1021\/ci8004308\">Englebienne P., Moitessier N.\u00a0\u00a0<strong>Docking ligands into flexible and solvated macromolecules. 4. Are popular scoring functions accurate for this class of proteins?\u00a0<\/strong><em>Journal of Chemical Information and Modeling\u00a0<\/em>(2009), 49, 1568-1580<\/a><\/p>\n<p><a href=\"http:\/\/dx.doi.org\/10.1021\/ci8004176\">Corbeil C.R., Moitessier N.\u00a0<strong>\u00a0Docking ligands into flexible and solvated macromolecules. 3. Impact of input ligand conformation, protein flexibility, and water molecules on the accuracy of docking programs.\u00a0\u00a0<\/strong><em>Journal of Chemical Information and Modeling\u00a0<\/em>(2009), 49, 997-1009<\/a><\/p>\n<p><a href=\"http:\/\/dx.doi.org\/10.1124\/mol.108.054254\">Fay A.-M.L., Corbeil C.R., Brown P., Moitessier N., Bowie D.\u00a0<strong>\u00a0Functional characterization and in silico docking of full and partial GluK2 kainate receptor agonists.\u00a0\u00a0<\/strong><em>Molecular Pharmacology\u00a0<\/em>(2009), 75, 1096-1107<\/a><\/p>\n<p><a href=\"http:\/\/dx.doi.org\/10.1021\/ci700398h\">Corbeil C.R., Englebienne P., Yannopoulos C.G., Chan L., Das S.K., Bilimoria D., L'Heureux L., Moitessier N.\u00a0<strong>\u00a0Docking ligands into flexible and solvated macromolecules. 2. Development and application of FITTED 1.5 to the virtual screening of potential HCV polymerase inhibitors.\u00a0\u00a0<\/strong><em>Journal of Chemical Information and Modeling\u00a0<\/em>(2008), 48, 902-909<\/a><\/p>\n<p><a href=\"http:\/\/dx.doi.org\/10.1002\/anie.200704774\">Corbeil C.R., Thielges S., Schwartzentruber J.A., Moitessier N.\u00a0<strong>\u00a0Toward a computational tool predicting the stereochemical outcome of asymmetric reactions: Development and application of a rapid and accurate program based on organic principles.\u00a0\u00a0<\/strong><em>JAngewandte Chemie - International Edition\u00a0<\/em>(2008), 47, 2635-2638<\/a><\/p>\n<p><a href=\"http:\/\/dx.doi.org\/10.1021\/ci6002637\">Corbeil C.R., Englebienne P., Moitessier N.\u00a0<strong>\u00a0Docking ligands into flexible and solvated macromolecules. 1. Development and validation of FITTED 1.0.\u00a0\u00a0<\/strong><em>Journal of Chemical Information and Modeling\u00a0<\/em>(2007), 47, 435-449<\/a><\/p>\n<\/div><\/div><div class=\"et_pb_text_7 et_pb_text et_pb_bg_layout_light et_pb_module et_block_module list_spacing\"><div class=\"et_pb_text_inner\"><p><span style=\"text-decoration: underline;\"><span style=\"font-size: 20px;\"><strong>User reports, reviews, and comparative studies:<\/strong><\/span><\/span><\/p>\n<p><a href=\"https:\/\/academic.oup.com\/toxsci\/article-abstract\/202\/2\/302\/7750404?redirectedFrom=fulltext\">Mesmar, F., et al. <strong>The herbicide acetochlor causes lipid peroxidation by inhibition of glutathione peroxidase activity. <\/strong><em>Toxicological Sciences<\/em><strong><span>, <\/span><\/strong>Volume 202, Issue 2\u00a0(2024).<\/a><\/p>\n<p><a href=\"https:\/\/www.mdpi.com\/1424-8247\/17\/11\/1540\">Lungu, I-A., et al. <strong>In Silico Study of the Potential Inhibitory Effects on Escherichia coli DNA Gyrase of Some Hypothetical Fluoroquinolone\u2013Tetracycline Hybrids. <\/strong><em>Pharmaceuticals<\/em>\u00a0(2024).<\/a><\/p>\n<p><a href=\"https:\/\/www.nature.com\/articles\/s44160-024-00591-9\">Guerrero-Morales, J., et al. <strong>Chemoenzymatic synthesis of macrocycles via dynamic kinetic resolution of secondary alcohols. <\/strong><em>Nature Synthesis<\/em> (2024).<\/a><\/p>\n<p><a href=\"https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jmedchem.3c02397\">Ramos, A., et al. <strong>Discovery of Small Molecule Interleukin 17A Inhibitors with Novel Binding Mode and Stoichiometry: Optimization of DNA-Encoded Chemical Library Hits to In Vivo Active Compounds. <\/strong><em>Journal of Medicinal Chemistry<\/em> (2024), 67, 8, 6456-6494.<\/a><\/p>\n<p><span style=\"font-size: 20px;\"><strong><\/strong><\/span><a href=\"https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jmedchem.3c01373\">Breinlinger, E., et al. <strong>Targeting the Tyrosine Kinase 2 (TYK2) Pseudokinase Domain: Discovery of the Selective TYK2 Inhibitor ABBV-712\u00a0<\/strong><em>Journal of Medicinal Chemistry<\/em> (2023), 66, 20, 14335-14356.<\/a><\/p>\n<p><a href=\"https:\/\/www.frontiersin.org\/articles\/10.3389\/fphys.2023.1180896\/full\">Nemes, B., et al.\u00a0<strong>Elucidation of the binding mode of organic polysulfides on the human TRPA1 receptor<\/strong>\u00a0<em>Frontiers in Physiology<\/em> (2023)<\/a><\/p>\n<p><a href=\"https:\/\/www.biorxiv.org\/content\/10.1101\/2023.04.14.536563v1\">Mesmar, F., et al.\u00a0<strong>The herbicide acetochlor causes lipid peroxidation by inhibition of glutathione peroxidase 4<\/strong>\u00a0<em>BioRxiv<\/em> (2023)<\/a><\/p>\n<p><a href=\"https:\/\/www.frontiersin.org\/articles\/10.3389\/fchem.2022.1006618\/full\">Ferguson, T. E. G., et al.\u00a0<strong>Novel inhibitiors and activity-based probes targeting serine proteases<\/strong>\u00a0<em>Frontiers in Chemistry<\/em> (2022)<\/a><\/p>\n<p><a href=\"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/adtp.202100222\">Alhayek, A., et al.\u00a0<strong>Inhibition of Collagenase Q1 of Bacillus cereus as a Novel Antivirulence Strategy for the Treatment of Skin-Wound Infections.<\/strong>\u00a0<em>Advanced Therapeutics<\/em> (2022)<\/a><\/p>\n<p><a href=\"https:\/\/doi.org\/10.1007\/s00044-022-02879-x\">Refaay, D.A., Ahmed, D.M., Mowafy, M.A., Shaaban, S.\u00a0<strong>Evaluation of novel multifunctional organoselenium compounds as potential cholinesterase inhibitors against Alzheimer\u2019s disease.<\/strong>\u00a0<em>Medicinal Chemistry Research<\/em>\u00a0(2022)<\/a><\/p>\n<p><span><a href=\"https:\/\/www.mdpi.com\/1424-8247\/14\/10\/988\">Zolt\u00e1n Zsid\u00f3, B., et al. <strong>Prerequisite Binding Modes Determine the Dynamics of Action of Covalent Agonists of Ion Channel TRPA1<\/strong>. <em>Pharmaceuticals<\/em> (2021)<\/a>.<\/span><\/p>\n<p><a href=\"https:\/\/wires.onlinelibrary.wiley.com\/doi\/10.1002\/wcms.1571\">Zhou, Y., Jiang, Y., Chen, S-J.\u00a0<strong>RNA\u2013ligand molecular docking: Advances and challenges.<\/strong>\u00a0<em>WIREs Computational Molecular Science<\/em>\u00a0(2021), e1571<\/a><\/p>\n<p><a href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/acsomega.1c03315\">Bailey, J. J., Wuest, M., Bojovic, T., Kronemann, T., W\u00e4ngler, C., W\u00e4ngler, B., Wuest, F., Schirrmacher, R.\u00a0<strong>On the Viability of Tadalafil-Based 18F-Radiotracers for In Vivo Phosphodiesterase 5 (PDE5) PET Imaging.<\/strong>\u00a0<em>ACS Omega<\/em>\u00a0(2021), ASAP<\/a><\/p>\n<p><a href=\"https:\/\/dx.doi.org\/10.21577\/0103-5053.20200158\">Souza, A.L.P.F., Cardoso, F.J.B., Martins, L.S., Alves, C.N., Silva, J.R.A., Molfetta, F.A.\u00a0<strong>Molecular Modelling Study of Heteroarylamide\/Sulfonamide Compounds with Antitrypanosomal Activity.<\/strong>\u00a0<em>Journal of Brazilian Chemical Society<\/em>\u00a0(2021), 32, 1, 83-97<\/a><\/p>\n<p><a href=\"https:\/\/www.eurekaselect.com\/187651\/article\">Scarpino, A., Ferenczy, G.G., Keser\u00fc, G.M.\u00a0<strong>Covalent Docking in Drug Discovery: Scope and Limitations.<\/strong>\u00a0<em>Current Pharmaceutical Design<\/em>\u00a0(2020), 26, 44, 5684-5699<\/a><\/p>\n<p><a href=\"https:\/\/doi.org\/10.1080\/17460441.2021.1858793\">Caballero, J.\u00a0<strong>The latest automated docking technologies for novel drug discovery.<\/strong>\u00a0<em>Expert Opinion on Drug Discovery\u00a0<\/em>(2020)<\/a><\/p>\n<p><a href=\"https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2020\/md\/d0md00098a\/\">Majewski, M.W., et al.\u00a0<strong>Synthesis and Initial Pharmacology of Dual-Targeting Ligands for Putative Complexes of Integrin \u03b1V\u03b23 and PAR2.<\/strong>\u00a0<em>RSC Medicinal Chemistry<\/em>\u00a0(2020), 11, 940-949<\/a><\/p>\n<p><a href=\"https:\/\/chemrxiv.org\/articles\/preprint\/Design_Synthesis_and_Biological_Evaluation_of_Novel_SARS-CoV-2_3CLpro_Covalent_Inhibitors\/13087742\">Stille, J., Tjutrins, J., Wang, G., Venegas, F.A., Hennecker, C., Rueda, A.M., Miron, C.E., Labarre, A., Plescia, J., Burai Patrascu, M., Vlaho, D., Huot, M., Mittermaier, A.K., Moitessier, N.\u00a0<strong>Design, Synthesis and Biological Evaluation of Novel SARS-CoV-2 3CLpro Covalent Inhibitors.<\/strong>\u00a0<em>European Journal of Medicinal Chemistry<\/em>\u00a0(2020)<\/a><\/p>\n<p><a href=\"https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acscatal.9b04952\">Foscato, M., Jensen, V.R.\u00a0<strong>Automated in Silico Design of Homogeneous Catalysts.<\/strong>\u00a0<em>ACS Catalysis<\/em>\u00a0(2020), 10, 3, 2354-2377<\/a><\/p>\n<p><a href=\"https:\/\/www.sciencedirect.com\/science\/article\/abs\/pii\/S0223523419309353\">Plescia, J., Dufresne, C., Janmamode, N., Wahba, A.S., Mittermaier, A.K., Moitessier, N.\u00a0<strong>Discovery of covalent prolyl oligopeptidase boronic ester inhibitors.\u00a0<\/strong><em>European Journal of Medicinal Chemistry<\/em>\u00a0(2020), 185, 111783<\/a><\/p>\n<p><a href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jmedchem.9b01030?ai=90720\">Bernard-Gauthier, V., Mossine, A.V., Knight, A., Patnaik, D., Zhao, W-N., Cheng, C., Krishnan, H., Xuan, L.L., Chindavong, P.S., Reis, S.A., Chen, J.M., Shao, X., Stauff, J., Artaega, J., Sherman, P., Salem, N., Bonsall, D., Amaral, B., Varlow, C., Well, L., Martarello, L., Patel, S., Liang, S.H., Kurumbail, R.G., Haggarty, S.J., Scott, P.J.H., Vasdev, N.\u00a0<strong>Structural Basis for Achieving GSK-3\u03b2 Inhibition with High Potency, Selectivity, and Brain Exposure for Positron Emission Tomography Imaging and Drug Discovery.<\/strong>\u00a0<em>Journal of Medicinal Chemistry<\/em>\u00a0(2019), 62, 21, 9600-9617<\/a><\/p>\n<p><a href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/acschembio.8b01020\">Reinecke, M., Ruprecht, B., Poser, S., Wiechmann, S., Wilhelm, M., Heinzlmeir, S., Kuster, B., M\u00e9dard, G.\u00a0<strong>Chemoproteomic Selectivity Profiling of PIKK and PI3K Kinase Inhibitors.<\/strong>\u00a0<em>ACS Chemical Biology<\/em>\u00a0(2019), 14, 4, 655-664<\/a><\/p>\n<p><a href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jmedchem.9b00642?ai=90720\">Plescia, J., De Cesco, S., Burai Patrascu, M., Kurian, J., Di Trani, J. M., Dufresne, C., Wahba, A., Janmamode, N., Mittermaier, A. K., Moitessier, N.,\u00a0<strong>Integrated synthetic, biophysical and computational investigations of covalent inhibitors of prolyl oligopeptidase and fibroblast activation protein \u03b1<\/strong>\u00a0.<em>Journal of Medicinal Chemistry<\/em>\u00a0(2019), 62, 7874-7884<\/a><\/p>\n<p><a href=\"https:\/\/www.sciencedirect.com\/science\/article\/pii\/S0968089619307059\">Burkett, D. J., Wyatt, B. N., Mews, M., Bautista, A., Engel, R., Dockendorff, C., Donaldson, W. A., St. Maurice, M.\u00a0<strong>Evaluation of \u03b1-hydroxycinnamic acids as pyruvate carboxylase inhibitors.<\/strong>\u00a0<em>Bioorganic &amp; Medicinal Chemistry<\/em>\u00a0(2019), 27, 4041-4047<\/a><\/p>\n<p><a href=\"https:\/\/www.sciencedirect.com\/science\/article\/pii\/S0223523419305136\">Yang, Z., Shen, M., Tang, M., Zhang, W., Cui, X., Zhang, Z., Pei, H., Li, Y., Hu, M., Bai, P., Chen, L.\u00a0<strong>Discovery of 1,2,4-oxadiazole-containing hydroxamic acid derivatives as histone deacetylase inhibitors potential application in cancer therapy<\/strong>.\u00a0<em>European Journal of Medicinal Chemistry<\/em>\u00a0(2019), 178, 116-130<\/a><\/p>\n<p><a href=\"https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jcim.8b00228\">Scarpino, A., Ferenczy, G.G., Keser\u00fc, G.M.\u00a0<strong>Comparative Evaluation of Covalent Docking Tools.<\/strong>\u00a0<em>Journal of Chemical Information and Modeling<\/em>\u00a0(2018), 58, 7, 1441-1458<\/a><\/p>\n<p><a href=\"https:\/\/onlinelibrary.wiley.com\/doi\/abs\/10.1002\/minf.201800062\">Sotriffer, C.<strong>\u00a0Docking of Covalent Ligands: Challenges and Approaches.<\/strong>\u00a0<em>Molecular Informatics<\/em>\u00a0(2018), 37, 1800062<\/a><\/p>\n<p><a href=\"https:\/\/www.sciencedirect.com\/science\/article\/abs\/pii\/S0040403918309572\">Wu, Y., Dockendorff, C.\u00a0<strong>Synthesis of a novel bicyclic scaffold inspired by the antifungal natural product sordarin.<\/strong>\u00a0<em>Tetrahedron Letters<\/em>\u00a0(2018), 59, 3373-3376<\/a><\/p>\n<p><a href=\"https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jmedchem.6b00579\">Chen, Y., Wang, X., Xiang, W., He, L., Tang, M., Wang, F., Wang, T., Yang, Z., Yi, Y., Wang, H., Niu, T., Zheng, L., Lei, L., Li, X., Song, H., Chen, L.\u00a0<strong>Development of Purine-Based Hydroxamic Acid Derivatives: Potent Histone Deacetylase Inhibitors with Marked in Vitro and in Vivo Antitumor Activities.<\/strong>\u00a0<em>Journal of Medicinal Chemistry<\/em>\u00a0(2016), 59, 5488-5504<\/a><\/p>\n<p><a href=\"https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/cn500193f\">Bernard-Gauthier, V., Aliaga, A., Boudjemeline, M., Hopewell, R., Kostikov, A., Rosa-Neto, P., Thiel, A., Schirrmacher, R.\u00a0<strong>Syntheses and Evaluation of Carbon-11- and Fluorine-18-Radiolabeled pan-Tropomyosin Receptor Kinase (Trk) Inhibitors: Exploration of the 4-Aza-2-oxindole Scaffold as Trk PET Imaging Agents.<\/strong>\u00a0<em>ACS Chemical Neuroscience<\/em>\u00a0(2015), 6, 260-276<\/a><\/p>\n<p><a href=\"http:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/cbic.201600546\/full\">Schiavini, P., Cheong K.J., Moitessier N., Auclair K.\u00a0<strong>Active site crowding of P450 3A4 as a strategy to alter its selectivity.\u00a0<\/strong><em>ChemBioChem\u00a0<\/em>(2017), 18, 248-252<\/a><\/p>\n<p><a href=\"http:\/\/www.nature.com\/leu\/journal\/v31\/n3\/full\/leu2016244a.html\">McCracken et al.\u00a0<strong>Phosphorylation of a constrained azacyclic FTY720 analog enhances anti-leukemic activity without inducing S1P receptor activation.\u00a0<\/strong><em>Leukemia\u00a0<\/em>(2017),<\/a><\/p>\n<p><a href=\"http:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jmedchem.5b01296\">Mariaule G., De Cesco S., Airaghi F., Kurian J., Schiavini P., Rocheleau S., Huski\u0107 I., Auclair K., Mittermaier A., Moitessier N.\u00a0<strong>3-Oxo-hexahydro-1H-isoindole-4-carboxylic acid as a Drug Chiral Bicyclic Scaffold: Structure-based Design and Preparation of Conformationally Constrained Covalent and Non-Covalent Prolyl Oligopeptidase Inhibitors.\u00a0<\/strong><em>Journal of Medicinal Chemistry\u00a0<\/em>(2016), 59 (9), 4221-4234<\/a><\/p>\n<p><a href=\"http:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/cmdc.201500114\/abstract\">Schiavini P., Pottel J., Moitessier N., Auclair K.\u00a0<strong>Metabolic Instability of Cyanothiazolidine-Based Prolyl Oligopeptidase Inhibitors: a Structural Assignment Challenge and Potential Medicinal Chemistry Implications.\u00a0<\/strong><em>ChemMedChem\u00a0<\/em>(2015), 10, 1174-1183<\/a><\/p>\n<p><a href=\"http:\/\/www.sciencedirect.com\/science\/article\/pii\/S0960894X15003194\">Schiavini P., Dawe B., Bowie D., Moitessier N.\u00a0<strong>Discovery of novel small-molecule antagonists for GluK2.\u00a0<\/strong><em>Bioorganic &amp; Medicinal Chemistry Letters\u00a0<\/em>(2015), 25, 2416-2420<\/a><\/p>\n<p><a href=\"http:\/\/www.sciencedirect.com\/science\/article\/pii\/S0968089615301309\">Mendoza-Sanchez R., Cotnoir-White D., Kulpa J., Jutras I., Pottel J., Moitessier N., Mader S., Gleason J. L. \u00a0<strong>Design, synthesis and evaluation of antiestrogen and histone deacetylase inhibitor molecular hybrids.\u00a0<\/strong><em>Bioorganic &amp; Medicinal Chemistry Letters\u00a0<\/em>(2015), 23, 7597-7606<\/a><\/p>\n<p><a href=\"https:\/\/academic.oup.com\/glycob\/article\/24\/9\/840\/2900217\">Agostino, M., Gandhi, N. S., Mancera, R. L. \u00a0<strong>Development and application of site mapping methods for the design of glycosaminoglycans.\u00a0<\/strong><em>Bioorganic &amp; Glycobiology\u00a0<\/em>(2014), 24, 840-851<\/a><\/p>\n<p><a href=\"http:\/\/dx.doi.org\/10.1021\/ci500299h\">Therrien E., Weill N., Tomberg A., Corbeil C.R., Lee D., Moitessier N. \u00a0<strong>Docking Ligands into Flexible and Solvated Macromolecules. 7. Impact of Protein Flexibility and Water Molecules on Docking-Based Virtual Screening Accuracy.\u00a0<\/strong><em>Journal of Chemical Information and Modeling\u00a0<\/em>(2014), 54, 3198-3210<\/a><\/p>\n<p><a href=\"http:\/\/dx.doi.org\/10.1021\/jm3002839\">De Cesco S., Deslandes S., Therrien E., Levan D., Cueto M., Schmidt R., Cantin L.-D., Mittermaier A., Juillerat-Jeanneret L., Moitessier N. \u00a0<strong>Virtual screening and computational optimization for the discovery of covalent prolyl oligopeptidase inhibitors with activity in human cells.\u00a0<\/strong><em>Journal of Medicinal Chemistry\u00a0<\/em>(2012), 55, 6306-6315<\/a><\/p>\n<p><a href=\"http:\/\/dx.doi.org\/10.1002\/cmdc.201100453\">Castor K.J., Mancini J., Fakhoury J., Weill N., Kieltyka R., Englebienne P., Avakyan N., Mittermaier A., Autexier C., Moitessier N., Sleiman H.F.\u00a0\u00a0<strong>Platinum(II) phenanthroimidazoles for targeting telomeric G-quadruplexes.\u00a0<\/strong><em>ChemMedChem\u00a0<\/em>(2012), 7, 85-94<\/a><\/p>\n<p><a href=\"http:\/\/dx.doi.org\/10.1021\/jm1007159\">Lamblin M., Spingarn R., Wang T.-T., Burger M.C., Dabbas B., Moitessier N., White J.H., Gleason J.L.\u00a0\u00a0<strong>An o-aminoanilide analogue of 1\u03b1,25-dihydroxyvitamin D-3 functions as a strong vitamin D receptor antagonist.\u00a0<\/strong><em>Journal of Medicinal Chemistry\u00a0<\/em>(2010), 53, 7461-7465<\/a><\/p>\n<p><a href=\"http:\/\/dx.doi.org\/10.1016\/j.molcata.2010.03.022\">Corbeil C.R., Moitessier N.\u00a0\u00a0<strong>Theory and application of medium to high throughput prediction method techniques for asymmetric catalyst design.\u00a0<\/strong><em>Journal of Molecular Catalysis A: Chemical\u00a0<\/em>(2010), 324, 146-155<\/a><\/p>\n<p><a href=\"http:\/\/dx.doi.org\/10.2174\/157340909789577856\">Corbeil C.R., Therrien E., Moitessier N.\u00a0<strong>Modeling reality for optimal docking of small molecules to biological targets.<\/strong>\u00a0<em>Current Computer-Aided Drug Design<\/em>\u00a0(2009), 5, 241-263<\/a><\/p>\n<p><a href=\"http:\/\/dx.doi.org\/10.1021\/jm901013a\">Lawandi J., Toumieux S., Seyer V., Campbell P., Thielges S., Juillerat-Jeanneret L., Moitessier N.\u00a0<strong>Constrained peptidomimetics reveal detailed geometric requirements of covalent prolyl oligopeptidase inhibitors.<\/strong>\u00a0<em>Journal of Medicinal Chemistry<\/em>\u00a0(2009), 52, 6672-6684<\/a><\/p>\n<p><a href=\"http:\/\/dx.doi.org\/10.1038\/sj.bjp.0707515\">Moitessier N., Englebienne P., Lee D., Lawandi J., Corbeil C.R.\u00a0<strong>Towards the development of universal, fast and highly accurate docking\/scoring methods: A long way to go.<\/strong>\u00a0<em>British Journal of Pharmacology<\/em>\u00a0(2008), 153, SUPPL. 1, S7-S26<\/a><\/p>\n<\/div><\/div><\/div><\/div><\/div>\n","protected":false},"excerpt":{"rendered":"","protected":false},"author":2,"featured_media":2535,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-1869","page","type-page","status-publish","has-post-thumbnail","hentry"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v28.5 - 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