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
三. 论文集
使用方法：点击Title，跳转到原文
| 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 |
| Conformational Sampling of Small Molecules With iCon: Performance Assessment in Comparison With OMEGA | Giulio Poli, Thomas Seidel, Thierry Langer | Front Chem | 2018 |
| 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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