摘要:本文收集了采用药物设计软件Ligandscout药效团技术发表的文章,包括基于配体的药效团识别、基于结构的药效团识别、虚拟筛选、基于药效团片段的虚拟筛选、靶标预测、蛋白-蛋白相互作用干扰剂的发现等领域的应用。

编译:肖高铿
第一次发布:2017-12-17
最近更新:2018-05-11

一. 前言

已经有科研人员发表了1000多篇文章报道了用Ligandscout获得的优异成果,它们来自于生命科学研究的不同领域: 包括制药、化妆品、农业化学、营养学科等科研领域。Ligandscout为这些研究提供了高效的生物活性分子的发现技术。本文只是精选了部分同行评议过的文章,主题包括:不同靶标的苗头化合物的识别性能,基于片段的设计用于先导物生成、优化。

二. Ligandscout的功能介绍

论文集 | LigandScout药效团技术-墨灵格的博客

三. 论文集

使用方法:点击Title,跳转到原文

下载:Ligandscout(2017)论文集


Title Author(s) Publication Year

Design, Synthesis, and Pharmacological Evaluation of Novel β2/3 Subunit-Selective γ‑Aminobutyric Acid Type A (GABAA) Receptor Modulators
Marco
Stadler, Marco; Monticelli, Serena; Journal of Medicinal Chemistry 2019
Selective inhibitors of T cell receptor recognition of antigen-MHC complexes for rheumatoid arthritis Francesco Ria, Davide Pirolli, Gabriele Di Sante, Benedetta ACS Medicinal Chemistry Letters 2019
First-of-its-kind STARD 3 Inhibitor: In Silico Identification and Biological Evaluation as Anticancer Agent Lapillo, Margherita;Salis, Barbara;Palazzolo, Stefano ACS Medicinal Chemistry Letters 2019
Phenylthiomethyl Ketone-Based Fragments Show Selective and Irreversible Inhibition of Enteroviral 3C Proteases Schulz, Robert;Atef, Amira;Becker, Daniel;Gottschalk, Franziska;Tauber, Carolin;Wagner, Stefan;Arkona, Christoph;Abdel-Hafez, Atef A.;Farag, Hassan H.;Rademann, Jörg;Wolber, Gerhard Journal of Medicinal Chemistry 2018
Pharmacoinformatics and Molecular Docking Studies Reveal Potential Novel Compounds Against Schizophrenia by Target SYN II. Tahir, Rana Adnan;Sehgal, Sheikh Arslan Combinatorial chemistry & high throughput screening 2018
A significant mechanism of molecular recognition between bioflavonoids and P-glycoprotein leading to herb-drug interactions Wongrattanakamon, Pathomwat;Nimmanpipug, Piyarat;Sirithunyalug, Busaban;Chansakaow, Sunee;Jiranusornkul, Supat Toxicology Mechanisms and Methods 2018
Discovery of Novel Potent Reversible and Irreversible Myeloperoxidase Inhibitors Using Virtual Screening Procedure Jalal Soubhye, Ibaa Chikh Alard, Iyas Aldib, Martine Prévost, Michel Gelbcke, Annelise De Carvalho, Paul G. Furtmüller, Christian Obinger, Jörg Flemmig, Sara Tadrent, Franck Meyer, Alexandre Rousseau, Jean Nève, Véronique Mathieu, Karim Zouaoui Boudjeltia, François Dufrasne, and Pierre Van Antwerpen Journal of Medicinal Chemistry 2017
Trisubstituted Pyridinylimidazoles as Potent Inhibitors of the Clinically Resistant L858R/T790M/C797S EGFR Mutant: Targeting of Both Hydrophobic Regions and the Phosphate Binding Site Günther, Marcel;Lategahn, Jonas;Juchum, Michael;Döring, Eva;Keul, Marina;Engel, Julian;Tumbrink, Hannah L;Rauh, Daniel;Laufer, Stefan Journal of Medicinal Chemistry 2017
Targeting the Apoptotic Mcl-1-PUMA Interface with a Dual-Acting Compound Liu, J.; Tian, Z.; Zhou, N.; Liu, X.; Liao, C.; Lei, B.; Li, J.; Zhang, S.; Chen, H Oncotarget 2017
Structure based in silico identification of potentially non-steroidal brassinosteroids mimics Beilei Lei,Ningjuan Heng,Xiaoxue Dang,Jiyuan Liu,Xiaojun Yaod,Cunli Zhang Molecular BioSystems 2017
Discovery of the first dual inhibitor of the 5-lipoxygenase-activating protein and soluble epoxide hydrolase using pharmacophore-based virtual screening Veronika Temml, Ulrike Garscha, Erik Romp, Gregor Schubert, Jana Gerstmeier, Zsofia Kutil, Barbara Matuszczak, Birgit Waltenberger, Hermann Stuppner, Oliver Werz, Daniela Schuster Scientific Reports 2017
Potential Antiosteoporotic Natural Product Lead Compounds That Inhibit 17β-Hydroxysteroid Dehydrogenase Type 2 Anna Vuorinen, Roger T. Engeli, Susanne Leugger, Fabio Bachmann, Muhammad Akram, Atanas G. Atanasov, Birgit Waltenberger, Veronika Temml, Hermann Stuppner, Liselotte Krenn, Sylvin B. Ateba, Dieudonné Njamen, Rohan A. Davis, Alex Odermatt, and Daniela Schuster Journal of Natural Products 2017
Pharmacophore guided discovery of small-molecule interleukin 15 inhibitors Żyżyńska-Granica, Barbara;Trzaskowski, Bartosz;Niewieczerzał, Szymon;Filipek, Sławomir;Zegrocka-Stendel, Oliwia;Dutkiewicz, Małgorzata;Krzeczyński, Piotr;Kowalewska, Magdalena;Koziak, Katarzyna European Journal of Medicinal Chemistry 2017
Molecular Docking and 3D-Pharmacophore Modeling to Study the Interactions of Chalcone Derivatives with Estrogen Receptor Alpha Muchtaridi, Muchtaridi;Syahidah, Hasna Nur;Subarnas, Anas;Yusuf, Muhammad;Bryant, Sharon D;Langer, Thierry Pharmaceuticals 2017
Discovery of Potent Soluble Epoxide Hydrolase (sEH) Inhibitors by Pharmacophore-Based Virtual Screening Waltenberger, Birgit;Garscha, Ulrike;Temml, Veronika;Liers, Josephine;Werz, Oliver;Schuster, Daniela;Stuppner, Hermann Journal of Chemical Information and Modeling 2016
Evaluating The Stability of Pharmacophore Features Using Molecular Dynamic Simulations. Wieder, Marcus;Perricone, Ugo;Boresch, Stefan;Seidel, Thomas;Langer, Thierry Biochemical and Biophysical Research Communications 2016
In silico exploration for agonists/antagonists of brassinolide Takimoto, Seisuke;Sugiura, Airi;Minami, Saki;Tasaka, Tomohiko;Nakagawa, Yoshiaki;Miyagawa, Hisashi Bioorganic & Medicinal Chemistry Letters 2016
In Silico Prediction of Human Sulfotransferase 1E1 Activity Guided by Pharmacophores from Molecular Dynamics Simulations Rakers, Christin;Schumacher, Fabian;Meinl, Walter;Glatt, Hansruedi;Kleuser, Burkhard;Wolber, Gerhard Journal of Biological Chemistry 2016
Discovery of novel dual inhibitors against Mdm2 and Mdmx proteins by in silico approaches and binding assay Golestanian, Sahand;Sharifi, Amirhossein;Popowicz, Grzegorz M;Azizian, Homa;Foroumadi, Alireza;Szwagierczak, Aleksandra;Holak, Tad A;Amanlou, Massoud Life Sciences 2016
Fragment pharmacophore-based in silico screening: a powerful approach for efficient lead discovery Deyon-Jung, Laurence;Morice, Christophe;Chéry, Florence;Gay, Julie;Langer, Thierry;Frantz, Marie-Céline;Rozot, Roger;Dalko-Csiba, Maria Med. Chem. Commun. 2016
Structure-based discovery of potentially active semiochemicals for Cydia pomonella (L.) Liu, Jiyuan;Tian, Zhen;Zhang, Yalin Scientific Reports 2016
Discriminating agonist and antagonist ligands of the nuclear receptors using 3D-pharmacophores Lagarde, Nathalie;Delahaye, Solenne;Zagury, Jean-François;Montes, Matthieu Journal of Cheminformatics 2016
Computational evidence of a compound with nicotinic α4β2-Ach receptor partial agonist properties as possible coadjuvant for the treatment of obesity Den Haan, Helena;Hernandez Morante, Juan Jose;Perez-Sanchez, Horacio bioRxiv 2016
Exploring new scaffolds for angiotensin II receptor antagonism Kritsi, Eftichia;Matsoukas, Minos-Timotheos;Potamitis, Constantinos;Karageorgos, Vlasios;Detsi, Anastasia;Magafa, Vasilliki;Liapakis, George;Mavromoustakos, Thomas;Zoumpoulakis, Panagiotis Bioorganic & Medicinal Chemistry 2016
Design, Virtual Screening, and Synthesis of Antagonists of αIIbβ3 as Antiplatelet Agents Polishchuk, Pavel G.;Samoylenko, Georgiy V.;Khristova, Tetiana M.;Krysko, Olga L.;Kabanova, Tatyana a.;Kabanov, Vladimir M.;Kornylov, Alexander Yu.;Klimchuk, Olga;Langer, Thierry;Andronati, Sergei A.;Kuz’min, Victor E.;Krysko, Andrei A.;Varnek, Alexandre Journal of Medicinal Chemistry 2015
Potent Human Telomerase Inhibitors: Molecular Dynamic Simulations, Multiple Pharmacophore-Based Virtual Screening, and Biochemical Assays Shirgahi Talari, Faezeh;Bagherzadeh, Kowsar;Golestanian, Sahand;Jarstfer, Michael;Amanlou, Massoud Journal of Chemical Information and Modeling 2015
Combining in silico and in cerebro approaches for virtual screening and pose prediction in SAMPL4 Voet, Arnout R.D.;Kumar, Ashutosh;Berenger, Francois;Zhang, Kam Y.J. Journal of Computer-Aided Molecular Design 2014
Ligand-Based Pharmacophore Modeling and Virtual Screening for the Discovery of Novel 17β-Hydroxysteroid Dehydrogenase 2 Inhibitors Vuorinen, Anna;Engeli, Roger;Meyer, Arne;Bachmann, Fabio;Griesser, Ulrich J;Schuster, Daniela;Odermatt, Alex Journal of Medicinal Chemistry 2014
Highly SpecIfic and Sensitive Pharmacophore Model for Identifying CXCR4 Antagonists. Comparison with Docking and Shape-Matching Virtual Screening Performance Karaboga, Arnaud S.;Planesas, Jesús M.;Petronin, Florent;Teixidó, Jordi;Souchet, Michel;Pérez-Nueno, Violeta I. Journal of Chemical Information and Modeling 2013
New Use for an Old Drug: Inhibiting ABCG2 with Sorafenib Wei, Y.;Ma, Y.;Zhao, Q.;Ren, Z.;Li, Y.;Hou, T.;Peng, H. Molecular Cancer Therapeutics 2012
Comparative Analysis of Pharmacophore Screening Tools Sanders, Marijn P A;Barbosa, Arménio J M;Zarzycka, Barbara;Nicolaes, Gerry A F;Klomp, Jan P G;de Vlieg, Jacob;Del Rio, Alberto Journal of Chemical Information and Modeling 2012
3-Acetyl-2,5-diaryl-2,3-dihydro-1,3,4-oxadiazoles: A New Scaffold for the Selective Inhibition of Monoamine Oxidase B Maccioni, Elias;Alcaro, Stefano;Cirilli, Roberto;Vigo, Sara;Cardia, Maria Cristina;Sanna, Maria Luisa;Meleddu, Rita;Yanez, Matilde;Costa, Giosuè;Casu, Laura;Matyus, Peter;Distinto, Simona Journal of Medicinal Chemistry 2011
Discovery of novel benzene 1,3-dicarboxylic acid inhibitors of bacterial MurD and MurE ligases by structure-based virtual screening approach Perdih, Andrej;Kovač, Andreja;Wolber, Gerhard;Blanot, Didier;Gobec, Stanislav;Solmajer, Tom Bioorganic & Medicinal Chemistry Letters 2009
Structure–Activity Relationship of S-Trityl-l-Cysteine Analogues as Inhibitors of the Human Mitotic Kinesin Eg5 DeBonis, Salvatore;Skoufias, Dimitrios A;Indorato, Rose-Laure;Liger, François;Marquet, Bernard;Laggner, Christian;Joseph, Benoît;Kozielski, Frank Journal of Medicinal Chemistry 2008
Structure-Based Pharmacophore Identification of New Chemical Scaffolds as Non-Nucleoside Reverse Transcriptase Inhibitors Barreca, Maria Letizia;De Luca, Laura;Iraci, Nunzio;Rao, Angela;Ferro, Stefania;Maga, Giovanni;Chimirri, Alba Journal of Chemical Information and Modeling 2007

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