ACS Publications. Most Trusted. Most Cited. Most Read
My Activity

Novel Procedure for Modeling Ligand/Receptor Induced Fit Effects

View Author Information
Schrödinger, Inc., 120 West 45th Street, 32nd Floor, New York, New York 10036, Department of Pharmaceutical Chemistry, University of California, San Francisco, California 94143, and Department of Chemistry and Center for Biomolecular Simulation, Columbia University, New York, New York 10027
Cite this: J. Med. Chem. 2006, 49, 2, 534–553
Publication Date (Web):December 23, 2005
Copyright © 2006 American Chemical Society

    Article Views





    Other access options
    Supporting Info (1)»


    Abstract Image

    We present a novel protein−ligand docking method that accurately accounts for both ligand and receptor flexibility by iteratively combining rigid receptor docking (Glide) with protein structure prediction (Prime) techniques. While traditional rigid-receptor docking methods are useful when the receptor structure does not change substantially upon ligand binding, success is limited when the protein must be “induced” into the correct binding conformation for a given ligand. We provide an in-depth description of our novel methodology and present results for 21 pharmaceutically relevant examples. Traditional rigid-receptor docking for these 21 cases yields an average RMSD of 5.5 Å. The average ligand RMSD for docking to a flexible receptor for the 21 pairs is 1.4 Å; the RMSD is ≤1.8 Å for 18 of the cases. For the three cases with RMSDs greater than 1.8 Å, the core of the ligand is properly docked and all key protein/ligand interactions are captured.

    Read this article

    To access this article, please review the available access options below.

    Get instant access

    Purchase Access

    Read this article for 48 hours. Check out below using your ACS ID or as a guest.


    Access through Your Institution

    You may have access to this article through your institution.

    Your institution does not have access to this content. You can change your affiliated institution below.

     Schrödinger, Inc.


     University of California, San Francisco.


     Columbia University.


     To whom correspondence should be addressed. Phone:  646-366-9555. Fax:  646-366-9550. E-mail:  [email protected].

    Supporting Information Available

    Jump To

    Table of protein RMSDs. This material is available free of charge via the Internet at

    Terms & Conditions

    Most electronic Supporting Information files are available without a subscription to ACS Web Editions. Such files may be downloaded by article for research use (if there is a public use license linked to the relevant article, that license may permit other uses). Permission may be obtained from ACS for other uses through requests via the RightsLink permission system:

    Cited By

    This article is cited by 1514 publications.

    1. Zichao Yang, Ziqing Liu, Shanhe Wan, Jianwei Xu, Yaqi Huang, Haiqi He, Ting Liu, Ling Li, Yichang Ren, Jiajie Zhang, Jianjun Chen. Discovery of Novel Small-Molecule-Based Potential PD-L1/EGFR Dual Inhibitors with High Druggability for Glioblastoma Immunotherapy. Journal of Medicinal Chemistry 2024, Article ASAP.
    2. Rongpei Gou, Jingyi Yang, Menghan Guo, Yingjun Chen, Weiwei Xue. CNSMolGen: A Bidirectional Recurrent Neural Network-Based Generative Model for De Novo Central Nervous System Drug Design. Journal of Chemical Information and Modeling 2024, Article ASAP.
    3. Reşit Çakmak, Eyüp Başaran, Kader Sahin, Murat Şentürk, Serdar Durdağı. Synthesis of Novel Hydrazide–Hydrazone Compounds and In Vitro and In Silico Investigation of Their Biological Activities against AChE, BChE, and hCA I and II. ACS Omega 2024, 9 (18) , 20030-20041.
    4. Eric Sparkes, Axelle Timmerman, Jack W. Markham, Rochelle Boyd, Rebecca Gordon, Katelyn A. Walker, Richard C. Kevin, David E. Hibbs, Samuel D. Banister, Elizabeth A. Cairns, Christophe Stove, Adam Ametovski. Synthesis and Functional Evaluation of Synthetic Cannabinoid Receptor Agonists Related to ADB-HEXINACA. ACS Chemical Neuroscience 2024, 15 (9) , 1787-1812.
    5. Jay Conrad, Nick A. Paras, Roy J. Vaz. Model of P-Glycoprotein Ligand Binding and Validation with Efflux Substrate Matched Pairs. Journal of Medicinal Chemistry 2024, 67 (7) , 5854-5865.
    6. Zachary Smith, Michael Strobel, Bodhi P. Vani, Pratyush Tiwary. Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention. Journal of Chemical Information and Modeling 2024, 64 (7) , 2637-2644.
    7. Kuo Hao Lee, Lei Shi. Unraveling Activation-Related Rearrangements and Intrinsic Divergence from Ligand-Specific Conformational Changes of the Dopamine D3 and D2 Receptors. Journal of Chemical Information and Modeling 2024, 64 (6) , 1778-1793.
    8. Balázs Krámos, Zsuzsa Hadady, Attila Makó, Gábor Szántó, Nóra Felföldi, Ildikó Magdó, Amrita Ágnes Bobok, Imre Bata, Viktor Román, András Visegrády, György M. Keserű, István Greiner, János Éles. Novel-Type GABAB PAMs: Structure–Activity Relationship in Light of the Protein Structure. ACS Medicinal Chemistry Letters 2024, 15 (3) , 396-405.
    9. István Ledneczki, Pál Tapolcsányi, Eszter Gábor, János Éles, Júlia Barabás, Zoltán Béni, Balázs Varga, Ottilia Balázs, Viktor Román, László Fodor, Judit Szikra, Mónika Vastag, György Lévay, Éva Schmidt, Balázs Lendvai, István Greiner, Béla Kiss, Zsolt Némethy, Sándor Mahó. Discovery of Novel Steroid-Based Histamine H3 Receptor Antagonists/Inverse Agonists. Journal of Medicinal Chemistry 2024, 67 (5) , 3643-3667.
    10. Ivy A. Guan, Joanna S. T. Liu, Renata C. Sawyer, Xiang Li, Wanting Jiao, Yannasittha Jiramongkol, Mark D. White, Lejla Hagimola, Freda H. Passam, Denise P. Tran, Xiaoming Liu, Simone M. Schoenwaelder, Shaun P. Jackson, Richard J. Payne, Xuyu Liu. Integrating Phenotypic and Chemoproteomic Approaches to Identify Covalent Targets of Dietary Electrophiles in Platelets. ACS Central Science 2024, 10 (2) , 344-357.
    11. Cyrille Lescop, Christine Brotschi, Jodi T. Williams, Christoph P. Sager, Magdalena Birker, Keith Morrison, Sylvie Froidevaux, Stéphane Delahaye, Oliver Nayler, Martin H. Bolli. Discovery of a Novel Orally Active, Selective LPA Receptor Type 1 Antagonist, 4-(4-(2-Isopropylphenyl)-4-((2-methoxy-4-methylphenyl)carbamoyl)piperidin-1-yl)-4-oxobutanoic Acid, with a Distinct Molecular Scaffold. Journal of Medicinal Chemistry 2024, 67 (4) , 2379-2396.
    12. Margarita Stampelou, Graham Ladds, Antonios Kolocouris. Computational Workflow for Refining AlphaFold Models in Drug Design Using Kinetic and Thermodynamic Binding Calculations: A Case Study for the Unresolved Inactive Human Adenosine A3 Receptor. The Journal of Physical Chemistry B 2024, 128 (4) , 914-936.
    13. Matthew S. Smith, Ian S. Knight, Rian C. Kormos, Joseph G. Pepe, Peter Kunach, Marc I. Diamond, Sarah H. Shahmoradian, John J. Irwin, William F. DeGrado, Brian K. Shoichet. Docking for Molecules That Bind in a Symmetric Stack with SymDOCK. Journal of Chemical Information and Modeling 2024, 64 (2) , 425-434.
    14. Ryan P. McGlynn, Meng Cui, Brittany Brems, Otto Holbrook, Raymond G. Booth. Development of 2-Aminotetralin-Type Serotonin 5-HT1 Agonists: Molecular Determinants for Selective Binding and Signaling at 5-HT1A, 5-HT1B, 5-HT1D, and 5-HT1F Receptors. ACS Chemical Neuroscience 2024, 15 (2) , 357-370.
    15. Giulia Turrin, Ettore Lo Cascio, Noah Giacon, Anna Fantinati, Virginia Cristofori, Davide Illuminati, Delia Preti, Giampaolo Morciano, Paolo Pinton, Esther Densu Agyapong, Claudio Trapella, Alessandro Arcovito. Spiropiperidine-Based Oligomycin-Analog Ligands To Counteract the Ischemia–Reperfusion Injury in a Renal Cell Model. Journal of Medicinal Chemistry 2024, 67 (1) , 586-602.
    16. István Ledneczki, Zsolt Némethy, Katalin Dudásné Molnár, Pál Tapolcsányi, Viktor Ilkei, István Vágó, Sándor Kolok, Márta Thán, Judit Laszy, Ottilia Balázs, Balázs Krámos, Áron Szigetvári, Imre Bata, Attila Makó, András Visegrády, László Fodor, Mónika Vastag, György Lévay, Balázs Lendvai, István Greiner, János Éles. Optimization of Novel α7 Nicotinic Acetylcholine Receptor Positive Allosteric Modulators and the Discovery of a Preclinical Development Candidate Molecule (RGH-560). Journal of Medicinal Chemistry 2023, 66 (23) , 16276-16302.
    17. Mohanbabu Mookkan, Saravanan Kandasamy, Abdel-Basit Al-Odayni, Naaser Ahmed Yaseen Abduh, Sugarthi Srinivasan, Bistuvalli Chandrashekara Revannasidappa, Vasantha Kumar, Kalaiarasi Chinnasamy, Sanmargam Aravindhan, Madan Kumar Shankar. A Structural and In Silico Investigation of Potential CDC7 Kinase Enzyme Inhibitors. ACS Omega 2023, 8 (49) , 47187-47200.
    18. Andrea Rizzi, Gabriele Amari, Fausto Pivetti, Maurizio Delcanale, Francesco Amadei, Alice Pappani, Luca Fornasari, Gino Villetti, Gessica Marchini, Anna Rita Pisano, Vanessa Pitozzi, Maria Gloria Pittelli, Marcello Trevisani, Michela Salvadori, Valentina Cenacchi, Alessandro Fioni, Paola Puccini, Maurizio Civelli, Riccardo Patacchini, Charles Baker-Glenn, Hervé Van de Poël, Wesley Blackaby, Kevin Nash, Elisabetta Armani. Optimization of M3 Antagonist–PDE4 Inhibitor (MAPI) Dual Pharmacology Molecules for the Treatment of COPD. Journal of Medicinal Chemistry 2023, 66 (16) , 11476-11497.
    19. Annukka Kallinen, Karine Mardon, Samuel Lane, Andrew P. Montgomery, Rajiv Bhalla, Damion H. R. Stimson, Muneer Ahamed, Gary J. Cowin, David Hibbs, Eryn L. Werry, Roger Fulton, Mark Connor, Michael Kassiou. Synthesis and Preclinical Evaluation of Fluorinated 5-Azaindoles as CB2 PET Radioligands. ACS Chemical Neuroscience 2023, 14 (16) , 2902-2921.
    20. Hanna D. Clements, Autumn R. Flynn, Bryce T. Nicholls, Daria Grosheva, Sarah J. Lefave, Morgan T. Merriman, Todd K. Hyster, Matthew S. Sigman. Using Data Science for Mechanistic Insights and Selectivity Predictions in a Non-Natural Biocatalytic Reaction. Journal of the American Chemical Society 2023, 145 (32) , 17656-17664.
    21. Edyta Pindelska, Mateusz A. Mogilnicki, Jolanta Jaśkowska, Izabela D. Madura. Multimethod Approach to Understanding the Different Affinity for the 5-HT1A Receptor of Three Regioisomers of Novel Arylpiperazine Salicylamide Ligand. Crystal Growth & Design 2023, 23 (8) , 5827-5838.
    22. Pradeep Paudel, Pankaj Pandey, Jason J. Paris, Nicole M. Ashpole, Fakhri Mahdi, Jun-Mian Tian, Joseph Lee, Mei Wang, Min Xu, Amar G. Chittiboyina, Ikhlas A. Khan, Samir A. Ross, Xing-Cong Li. Cannabinoid Receptor Type II Ligands from Sandalwood Oil and Synthetic α-Santalol Derivatives. Journal of Natural Products 2023, 86 (7) , 1786-1792.
    23. Shengzhe Deng, Haiwei Zhang, Rongpei Gou, Ding Luo, Zerong Liu, Feng Zhu, Weiwei Xue. Structure-Based Discovery of a Novel Allosteric Inhibitor against Human Dopamine Transporter. Journal of Chemical Information and Modeling 2023, 63 (14) , 4458-4467.
    24. Simona Musella, Danilo D’Avino, Lukas Klaus Peltner, Veronica Di Sarno, Ida Cerqua, Fabrizio Merciai, Vincenzo Vestuto, Tania Ciaglia, Gerardina Smaldone, Francesca Di Matteo, Simone Di Micco, Valeria Napolitano, Giuseppe Bifulco, Giacomo Pepe, Eduardo Maria Sommella, Manuela Giovanna Basilicata, Giovanna Aquino, Isabel M. Gomez-Monterrey, Pietro Campiglia, Carmine Ostacolo, Fiorentina Roviezzo, Oliver Werz, Antonietta Rossi, Alessia Bertamino. Design, Synthesis, and Pharmacological Characterization of a Potent Soluble Epoxide Hydrolase Inhibitor for the Treatment of Acute Pancreatitis. Journal of Medicinal Chemistry 2023, 66 (13) , 9201-9222.
    25. Matthew E. Griffin, Taku Tsukidate, Howard C. Hang. N-Arylpyrazole NOD2 Agonists Promote Immune Checkpoint Inhibitor Therapy. ACS Chemical Biology 2023, 18 (6) , 1368-1377.
    26. Darren J. Hsu, Russell B. Davidson, Ada Sedova, Jens Glaser. tinyIFD: A High-Throughput Binding Pose Refinement Workflow Through Induced-Fit Ligand Docking. Journal of Chemical Information and Modeling 2023, 63 (11) , 3438-3447.
    27. Nicholas R. Fragola, Brittany M. Brems, Munmun Mukherjee, Meng Cui, Raymond G. Booth. Conformationally Selective 2-Aminotetralin Ligands Targeting the alpha2A- and alpha2C-Adrenergic Receptors. ACS Chemical Neuroscience 2023, 14 (10) , 1884-1895.
    28. Gao Tu, Binbin Xu, Ding Luo, Jin Liu, Zerong Liu, Gang Chen, Weiwei Xue. Multi-state Model-Based Identification of Cryptic Allosteric Sites on Human Serotonin Transporter. ACS Chemical Neuroscience 2023, 14 (9) , 1686-1694.
    29. Hossam Nada, Aneesh Sivaraman, Qili Lu, Kyoungho Min, Sungdo Kim, Ja-Il Goo, Yongseok Choi, Kyeong Lee. Perspective for Discovery of Small Molecule IL-6 Inhibitors through Study of Structure–Activity Relationships and Molecular Docking. Journal of Medicinal Chemistry 2023, 66 (7) , 4417-4433.
    30. Alessandro Nicoli, Franziska Haag, Patrick Marcinek, Ruiming He, Johanna Kreißl, Jörg Stein, Alessandro Marchetto, Andreas Dunkel, Thomas Hofmann, Dietmar Krautwurst, Antonella Di Pizio. Modeling the Orthosteric Binding Site of the G Protein-Coupled Odorant Receptor OR5K1. Journal of Chemical Information and Modeling 2023, 63 (7) , 2014-2029.
    31. Madeline R. Hennessy, Anna M. Gutridge, Alexander R. French, Elizabeth S. Rhoda, Yazan J. Meqbil, Meghna Gill, Yavnika Kashyap, Kevin Appourchaux, Barnali Paul, Zaijie Jim Wang, Richard M. van Rijn, Andrew P. Riley. Modified Akuamma Alkaloids with Increased Potency at the Mu-opioid Receptor. Journal of Medicinal Chemistry 2023, 66 (5) , 3312-3326.
    32. Giorgia Canini, Ettore Lo Cascio, Stefano Della Longa, Francesco Cecconi, Alessandro Arcovito. Human Glucosylceramide Synthase at Work as Provided by “In Silico” Molecular Docking, Molecular Dynamics, and Metadynamics. ACS Omega 2023, 8 (9) , 8755-8765.
    33. Sathiyaraj Subramaniyan, Nasim Najjarzadeh, Sudarsana Reddy Vanga, Anna Liguori, Per-Olof Syrén, Minna Hakkarainen. Designed for Circularity: Chemically Recyclable and Enzymatically Degradable Biorenewable Schiff Base Polyester-Imines. ACS Sustainable Chemistry & Engineering 2023, 11 (8) , 3451-3465.
    34. Johanna Huttunen, Thales Kronenberger, Ahmed B. Montaser, Adéla Králová, Tetsuya Terasaki, Antti Poso, Kristiina M. Huttunen. Sodium-Dependent Neutral Amino Acid Transporter 2 Can Serve as a Tertiary Carrier for l-Type Amino Acid Transporter 1-Utilizing Prodrugs. Molecular Pharmaceutics 2023, 20 (2) , 1331-1346.
    35. Pierluigi Caboni, Antonio Laus, Kodjo Eloh, Nikoletta G. Ntalli, Mattia Casula, Sabrina Di Giorgi, Graziella Tocco. Structural Elucidation of Relevant Gibberellic Acid Impurities and In Silico Investigation of Their Interaction with Soluble Gibberellin Receptor GID1. ACS Omega 2023, 8 (2) , 1957-1966.
    36. R. Benjamin Free, Ashley N. Nilson, Noelia M. Boldizsar, Trevor B. Doyle, Ramona M. Rodriguiz, Vladimir M. Pogorelov, Mayako Machino, Kuo Hao Lee, Jeremiah W. Bertz, Jinbin Xu, Herman D. Lim, Andrés E. Dulcey, Robert H. Mach, James H. Woods, J Robert Lane, Lei Shi, Juan J. Marugan, William C. Wetsel, David R. Sibley. Identification and Characterization of ML321: A Novel and Highly Selective D2 Dopamine Receptor Antagonist with Efficacy in Animal Models That Predict Atypical Antipsychotic Activity. ACS Pharmacology & Translational Science 2023, 6 (1) , 151-170.
    37. Liesl K. Janssens, Adam Ametovski, Eric Sparkes, Rochelle Boyd, Felcia Lai, Callan J. Maloney, Dane Rhook, Roy R. Gerona, Matthew Connolly, Huiling Liu, David E. Hibbs, Elizabeth A. Cairns, Samuel D. Banister, Christophe P. Stove. Comprehensive Characterization of a Systematic Library of Alkyl and Alicyclic Synthetic Cannabinoids Related to CUMYL-PICA, CUMYL-BUTICA, CUMYL-CBMICA, and CUMYL-PINACA. ACS Chemical Neuroscience 2023, 14 (1) , 35-52.
    38. Lucianna H. Santos, Thales Kronenberger, Renata G. Almeida, Elany B. Silva, Rafael E. O. Rocha, Joyce C. Oliveira, Luiza V. Barreto, Danielle Skinner, Pavla Fajtová, Miriam A. Giardini, Brendon Woodworth, Conner Bardine, André L. Lourenço, Charles S. Craik, Antti Poso, Larissa M. Podust, James H. McKerrow, Jair L. Siqueira-Neto, Anthony J. O’Donoghue, Eufrânio N. da Silva Júnior, Rafaela S. Ferreira. Structure-Based Identification of Naphthoquinones and Derivatives as Novel Inhibitors of Main Protease Mpro and Papain-like Protease PLpro of SARS-CoV-2. Journal of Chemical Information and Modeling 2022, 62 (24) , 6553-6573.
    39. Yaron Bram, Xiaohua Duan, Benjamin E. Nilsson-Payant, Vasuretha Chandar, Hao Wu, Derek Shore, Alvaro Fajardo, Saloni Sinha, Nora Hassan, Harel Weinstein, Benjamin R. TenOever, Shuibing Chen, Robert E. Schwartz. Dual-Reporter System for Real-Time Monitoring of SARS-CoV-2 Main Protease Activity in Live Cells Enables Identification of an Allosteric Inhibition Path. ACS Bio & Med Chem Au 2022, 2 (6) , 627-641.
    40. Lucas B. Fallot, R. Rama Suresh, Courtney L. Fisher, Veronica Salmaso, Robert D. O’Connor, Noy Kaufman, Zhan-Guo Gao, John A. Auchampach, Kenneth A. Jacobson. Structure–Activity Studies of 1H-Imidazo[4,5-c]quinolin-4-amine Derivatives as A3 Adenosine Receptor Positive Allosteric Modulators. Journal of Medicinal Chemistry 2022, 65 (22) , 15238-15262.
    41. Ida Cerqua, Simona Musella, Lukas Klaus Peltner, Danilo D’Avino, Veronica Di Sarno, Elisabetta Granato, Vincenzo Vestuto, Rita Di Matteo, Simona Pace, Tania Ciaglia, Rossella Bilancia, Gerardina Smaldone, Francesca Di Matteo, Simone Di Micco, Giuseppe Bifulco, Giacomo Pepe, Manuela Giovanna Basilicata, Manuela Rodriquez, Isabel M. Gomez-Monterrey, Pietro Campiglia, Carmine Ostacolo, Fiorentina Roviezzo, Oliver Werz, Antonietta Rossi, Alessia Bertamino. Discovery and Optimization of Indoline-Based Compounds as Dual 5-LOX/sEH Inhibitors: In Vitro and In Vivo Anti-Inflammatory Characterization. Journal of Medicinal Chemistry 2022, 65 (21) , 14456-14480.
    42. Diana Zelencova-Gopejenko, Aiga Grandane, Einars Loza, Daina Lola, Anda Sipola, Edgars Liepinsh, Pavel Arsenyan, Kristaps Jaudzems. Binding versus Enzymatic Processing of ε-Trimethyllysine Dioxygenase Substrate Analogues. ACS Medicinal Chemistry Letters 2022, 13 (11) , 1723-1729.
    43. Samantha P. Kelly, Vikram V. Shende, Autumn R. Flynn, Qingyun Dan, Ying Ye, Janet L. Smith, Sachiko Tsukamoto, Matthew S. Sigman, David H. Sherman. Data Science-Driven Analysis of Substrate-Permissive Diketopiperazine Reverse Prenyltransferase NotF: Applications in Protein Engineering and Cascade Biocatalytic Synthesis of (−)-Eurotiumin A. Journal of the American Chemical Society 2022, 144 (42) , 19326-19336.
    44. Thanh T. Lai, David Kuntz, Angela K. Wilson. Molecular Screening and Toxicity Estimation of 260,000 Perfluoroalkyl and Polyfluoroalkyl Substances (PFASs) through Machine Learning. Journal of Chemical Information and Modeling 2022, 62 (19) , 4569-4578.
    45. Tianchuan Xu, Kai Zhu, Alexandre Beautrait, Jeremie Vendome, Kenneth W. Borrelli, Robert Abel, Richard A. Friesner, Edward B. Miller. Induced-Fit Docking Enables Accurate Free Energy Perturbation Calculations in Homology Models. Journal of Chemical Theory and Computation 2022, 18 (9) , 5710-5724.
    46. Simona Musella, Lidia Carotenuto, Nunzio Iraci, Giulia Baroli, Tania Ciaglia, Piera Nappi, Manuela Giovanna Basilicata, Emanuela Salviati, Vincenzo Barrese, Vincenzo Vestuto, Giuseppe Pignataro, Giacomo Pepe, Eduardo Sommella, Veronica Di Sarno, Michele Manfra, Pietro Campiglia, Isabel Gomez-Monterrey, Alessia Bertamino, Maurizio Taglialatela, Carmine Ostacolo, Francesco Miceli. Beyond Retigabine: Design, Synthesis, and Pharmacological Characterization of a Potent and Chemically Stable Neuronal Kv7 Channel Activator with Anticonvulsant Activity. Journal of Medicinal Chemistry 2022, 65 (16) , 11340-11364.
    47. Gengyang Yuan, Maeva Dhaynaut, Nicolas J. Guehl, Sepideh Afshar, Dalena Huynh, Sung-Hyun Moon, Suhasini M. Iyengar, Manish Kumar Jain, Julie E. Pickett, Hye Jin Kang, Mary Jo Ondrechen, Georges El Fakhri, Marc D. Normandin, Anna-Liisa Brownell. Design, Synthesis, and Characterization of [18F]mG2P026 as a High-Contrast PET Imaging Ligand for Metabotropic Glutamate Receptor 2. Journal of Medicinal Chemistry 2022, 65 (14) , 9939-9954.
    48. Ina Pöhner, Antonio Quotadamo, Joanna Panecka-Hofman, Rosaria Luciani, Matteo Santucci, Pasquale Linciano, Giacomo Landi, Flavio Di Pisa, Lucia Dello Iacono, Cecilia Pozzi, Stefano Mangani, Sheraz Gul, Gesa Witt, Bernhard Ellinger, Maria Kuzikov, Nuno Santarem, Anabela Cordeiro-da-Silva, Maria P. Costi, Alberto Venturelli, Rebecca C. Wade. Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1. Journal of Medicinal Chemistry 2022, 65 (13) , 9011-9033.
    49. Jin Liu, Lin Yuan, Yong Ruan, Bulian Deng, Zicao Yang, Yichang Ren, Ling Li, Ting Liu, Huiting Zhao, Ruiyao Mai, Jianjun Chen. Novel CRBN-Recruiting Proteolysis-Targeting Chimeras as Degraders of Stimulator of Interferon Genes with In Vivo Anti-Inflammatory Efficacy. Journal of Medicinal Chemistry 2022, 65 (9) , 6593-6611.
    50. Richard C. Kevin, Somayeh Mirlohi, Jamie J. Manning, Rochelle Boyd, Elizabeth A. Cairns, Adam Ametovski, Felcia Lai, Jia Lin Luo, William Jorgensen, Ross Ellison, Roy R. Gerona, David E. Hibbs, Iain S. McGregor, Michelle Glass, Mark Connor, Chris Bladen, Gerald W. Zamponi, Samuel D. Banister. Putative Synthetic Cannabinoids MEPIRAPIM, 5F-BEPIRAPIM (NNL-2), and Their Analogues Are T-Type Calcium Channel (CaV3) Inhibitors. ACS Chemical Neuroscience 2022, 13 (9) , 1395-1409.
    51. Negar Khazan, Kyu Kwang Kim, Jeanne N. Hansen, Niloy A. Singh, Taylor Moore, Cameron W. A. Snyder, Ravina Pandita, Myla Strawderman, Michiko Fujihara, Yuta Takamura, Ye Jian, Nicholas Battaglia, Naohiro Yano, Yuki Teramoto, Leggy A. Arnold, Russell Hopson, Keshav Kishor, Sneha Nayak, Debasmita Ojha, Ashoke Sharon, John M. Ashton, Jian Wang, Michael T. Milano, Hiroshi Miyamoto, David C. Linehan, Scott A. Gerber, Nada Kawar, Ajay P. Singh, Erdem D. Tabdanov, Nikolay V. Dokholyan, Hiroki Kakuta, Peter W. Jurutka, Nina F. Schor, Rachael B. Rowswell-Turner, Rakesh K. Singh, Richard G. Moore. Identification of a Vitamin-D Receptor Antagonist, MeTC7, which Inhibits the Growth of Xenograft and Transgenic Tumors In Vivo. Journal of Medicinal Chemistry 2022, 65 (8) , 6039-6055.
    52. Lucy Kate Ladefoged, Rebekka Koch, Philip C. Biggin, Birgit Schiøtt. Binding and Activation of Serotonergic G-Protein Coupled Receptors by the Multimodal Antidepressant Vortioxetine. ACS Chemical Neuroscience 2022, 13 (8) , 1129-1142.
    53. Jack Markham, Eric Sparkes, Rochelle Boyd, Shuli Chen, Jamie J. Manning, David Finlay, Felcia Lai, Eila McGregor, Callan J. Maloney, Roy R. Gerona, Mark Connor, Iain S. McGregor, David E. Hibbs, Michelle Glass, Richard C. Kevin, Samuel D. Banister. Defining Steric Requirements at CB1 and CB2 Cannabinoid Receptors Using Synthetic Cannabinoid Receptor Agonists 5F-AB-PINACA, 5F-ADB-PINACA, PX-1, PX-2, NNL-1, and Their Analogues. ACS Chemical Neuroscience 2022, 13 (8) , 1281-1295.
    54. Alexander Neumann, Isaac Attah, Haneen Al-Hroub, Vigneshwaran Namasivayam, Christa E. Müller. Discovery of P2Y2 Receptor Antagonist Scaffolds through Virtual High-Throughput Screening. Journal of Chemical Information and Modeling 2022, 62 (6) , 1538-1549.
    55. C. Johan van der Westhuizen, André Stander, Darren L. Riley, Jenny-Lee Panayides. Discovery of Novel Acetylcholinesterase Inhibitors by Virtual Screening, In Vitro Screening, and Molecular Dynamics Simulations. Journal of Chemical Information and Modeling 2022, 62 (6) , 1550-1572.
    56. Piermichele Kobauri, Nicole S. Galenkamp, Albert M. Schulte, Jisk de Vries, Nadja A. Simeth, Giovanni Maglia, Sebastian Thallmair, Dušan Kolarski, Wiktor Szymanski, Ben L. Feringa. Hypothesis-Driven, Structure-Based Design in Photopharmacology: The Case of eDHFR Inhibitors. Journal of Medicinal Chemistry 2022, 65 (6) , 4798-4817.
    57. Gengyang Yuan, Maeva Dhaynaut, Yu Lan, Nicolas J. Guehl, Dalena Huynh, Suhasini M. Iyengar, Sepideh Afshar, Manish Kumar Jain, Julie E. Pickett, Hye Jin Kang, Hao Wang, Sung-Hyun Moon, Mary Jo Ondrechen, Changning Wang, Timothy M. Shoup, Georges El Fakhri, Marc D. Normandin, Anna-Liisa Brownell. Synthesis and Characterization of 5-(2-Fluoro-4-[11C]methoxyphenyl)-2,2-dimethyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxamide as a PET Imaging Ligand for Metabotropic Glutamate Receptor 2. Journal of Medicinal Chemistry 2022, 65 (3) , 2593-2609.
    58. Sang Hoon Kim, Fiona L. Kearns, Mia A. Rosenfeld, Lorenzo Casalino, Micah J. Papanikolas, Carlos Simmerling, Rommie E. Amaro, Ronit Freeman. GlycoGrip: Cell Surface-Inspired Universal Sensor for Betacoronaviruses. ACS Central Science 2022, 8 (1) , 22-42.
    59. Francesco Bavo, Heleen de-Jong, Jonas Petersen, Christina Birkedahl Falk-Petersen, Rebekka Löffler, Emma Sparrow, Frederik Rostrup, Jannik Nicklas Eliasen, Kristine S. Wilhelmsen, Kasper Barslund, Christoffer Bundgaard, Birgitte Nielsen, Uffe Kristiansen, Petrine Wellendorph, Yury Bogdanov, Bente Frølund. Structure–Activity Studies of 3,9-Diazaspiro[5.5]undecane-Based γ-Aminobutyric Acid Type A Receptor Antagonists with Immunomodulatory Effect. Journal of Medicinal Chemistry 2021, 64 (24) , 17795-17812.
    60. Antonella Ciancetta, Amandeep Kaur Gill, Tianyi Ding, Dmitry S. Karlov, George Chalhoub, Peter J. McCormick, Irina G. Tikhonova. Probe Confined Dynamic Mapping for G Protein-Coupled Receptor Allosteric Site Prediction. ACS Central Science 2021, 7 (11) , 1847-1862.
    61. Dimitrios Kolokouris, Iris E. Kalenderoglou, Antonios Kolocouris. Inside and Out of the Pore: Comparing Interactions and Molecular Dynamics of Influenza A M2 Viroporin Complexes in Standard Lipid Bilayers. Journal of Chemical Information and Modeling 2021, 61 (11) , 5550-5568.
    62. Lance M. Westerhoff Zheng Zheng . Fast, Routine Free Energy of Binding Estimation Using MovableType. , 247-265.
    63. Johanna Tiroch, Sonja Sterneder, Antonella Di Pizio, Barbara Lieder, Kathrin Hoelz, Ann-Katrin Holik, Marc Pignitter, Maik Behrens, Mark Somoza, Jakob P. Ley, Veronika Somoza. Bitter Sensing TAS2R50 Mediates the trans-Resveratrol-Induced Anti-inflammatory Effect on Interleukin 6 Release in HGF-1 Cells in Culture. Journal of Agricultural and Food Chemistry 2021, 69 (45) , 13339-13349.
    64. Adam Ametovski, Elizabeth A. Cairns, Katharina Elisabeth Grafinger, Annelies Cannaert, Marie H. Deventer, Shuli Chen, Xinyi Wu, Caitlin E. Shepperson, Felcia Lai, Ross Ellison, Roy Gerona, Karen Blakey, Richard Kevin, Iain S. McGregor, David E. Hibbs, Michelle Glass, Christophe Stove, Volker Auwärter, Samuel D. Banister. NNL-3: A Synthetic Intermediate or a New Class of Hydroxybenzotriazole Esters with Cannabinoid Receptor Activity?. ACS Chemical Neuroscience 2021, 12 (21) , 4020-4036.
    65. Paolo Di Fruscia, Anna Carbone, Giovanni Bottegoni, Francesco Berti, Francesca Giacomina, Stefano Ponzano, Chiara Pagliuca, Annalisa Fiasella, Daniela Pizzirani, Jose Antonio Ortega, Andrea Nuzzi, Glauco Tarozzo, Luisa Mengatto, Roberta Giampà, Ilaria Penna, Debora Russo, Elisa Romeo, Maria Summa, Rosalia Bertorelli, Andrea Armirotti, Sine Mandrup Bertozzi, Angelo Reggiani, Tiziano Bandiera, Fabio Bertozzi. Discovery and SAR Evolution of Pyrazole Azabicyclo[3.2.1]octane Sulfonamides as a Novel Class of Non-Covalent N-Acylethanolamine-Hydrolyzing Acid Amidase (NAAA) Inhibitors for Oral Administration. Journal of Medicinal Chemistry 2021, 64 (18) , 13327-13355.
    66. Elany Barbosa da Silva, Débora A. Rocha, Isadora S. Fortes, Wenqian Yang, Ludovica Monti, Jair L. Siqueira-Neto, Conor R. Caffrey, James McKerrow, Saulo F. Andrade, Rafaela S. Ferreira. Structure-Based Optimization of Quinazolines as Cruzain and TbrCATL Inhibitors. Journal of Medicinal Chemistry 2021, 64 (17) , 13054-13071.
    67. Misa Sayama, Akiharu Uwamizu, Masaya Ikubo, Luying Chen, Ge Yan, Yuko Otani, Asuka Inoue, Junken Aoki, Tomohiko Ohwada. Switching Lysophosphatidylserine G Protein-Coupled Receptor Agonists to Antagonists by Acylation of the Hydrophilic Serine Amine. Journal of Medicinal Chemistry 2021, 64 (14) , 10059-10101.
    68. Lauren Leung, Siyan Liao, Chun Wu. To Probe the Binding Interactions between Two FDA Approved Migraine Drugs (Ubrogepant and Rimegepant) and Calcitonin-Gene Related Peptide Receptor (CGRPR) Using Molecular Dynamics Simulations. ACS Chemical Neuroscience 2021, 12 (14) , 2629-2642.
    69. Roberta Tesch, Marcel Rak, Monika Raab, Lena M. Berger, Thales Kronenberger, Andreas C. Joerger, Benedict-Tilman Berger, Ismahan Abdi, Thomas Hanke, Antti Poso, Klaus Strebhardt, Mourad Sanhaji, Stefan Knapp. Structure-Based Design of Selective Salt-Inducible Kinase Inhibitors. Journal of Medicinal Chemistry 2021, 64 (12) , 8142-8160.
    70. Ana Mallo-Abreu, Irene Reyes-Resina, Jhonny Azuaje, Rafael Franco, Aitor García-Rey, Maria Majellaro, Darío Miranda-Pastoriza, Xerardo García-Mera, Willem Jespers, Hugo Gutiérrez-de-Terán, Gemma Navarro, Eddy Sotelo. Potent and Subtype-Selective Dopamine D2 Receptor Biased Partial Agonists Discovered via an Ugi-Based Approach. Journal of Medicinal Chemistry 2021, 64 (12) , 8710-8726.
    71. Dehui Zhang, David A. Perrey, Ann M. Decker, Tiffany L. Langston, Vijayakumar Mavanji, Danni L. Harris, Catherine M. Kotz, Yanan Zhang. Discovery of Arylsulfonamides as Dual Orexin Receptor Agonists. Journal of Medicinal Chemistry 2021, 64 (12) , 8806-8825.
    72. Zhisong Wang, Yan Gao, Lei He, Shuhao Sun, Tingting Xia, Lu Hu, Licheng Yao, Liangliang Wang, Dan Li, Hui Shi, Xuebin Liao. Structure-Based Design of Highly Potent Toll-like Receptor 7/8 Dual Agonists for Cancer Immunotherapy. Journal of Medicinal Chemistry 2021, 64 (11) , 7507-7532.
    73. Michael S. Malamas, Spiro Pavlopoulos, Shakiru O. Alapafuja, Shrouq I. Farah, Alexander Zvonok, Khadijah A. Mohammad, Jay West, Nicholas Thomas Perry, Dimitrios N. Pelekoudas, Girija Rajarshi, Christina Shields, Honrao Chandrashekhar, Jodi Wood, Alexandros Makriyannis. Design and Structure–Activity Relationships of Isothiocyanates as Potent and Selective N-Acylethanolamine-Hydrolyzing Acid Amidase Inhibitors. Journal of Medicinal Chemistry 2021, 64 (9) , 5956-5972.
    74. Marina Bantzi, Fiona Augsburger, Jérémie Loup, Yan Berset, Sofia Vasilakaki, Vassilios Myrianthopoulos, Emmanuel Mikros, Csaba Szabo, Christian G. Bochet. Novel Aryl-Substituted Pyrimidones as Inhibitors of 3-Mercaptopyruvate Sulfurtransferase with Antiproliferative Efficacy in Colon Cancer. Journal of Medicinal Chemistry 2021, 64 (9) , 6221-6240.
    75. S. Kaleem Ahmed, Nicole N. Haese, Jaden T. Cowan, Vibha Pathak, Omar Moukha-Chafiq, Valerie J. Smith, Kevin J. Rodzinak, Fahim Ahmad, Sixue Zhang, Kiley M. Bonin, Aaron D. Streblow, Cassilyn E. Streblow, Craig N. Kreklywich, Clayton Morrison, Sanjay Sarkar, Nathaniel Moorman, Wes Sander, Robbie Allen, Victor DeFilippis, Babu L. Tekwani, Mousheng Wu, Alec J. Hirsch, Jessica L. Smith, Nichole A. Tower, Lynn Rasmussen, Robert Bostwick, Joseph A. Maddry, Subramaniam Ananthan, John M Gerdes, Corinne E. Augelli-Szafran, Mark J. Suto, Thomas E. Morrison, Mark T. Heise, Daniel N. Streblow, Ashish K. Pathak. Targeting Chikungunya Virus Replication by Benzoannulene Inhibitors. Journal of Medicinal Chemistry 2021, 64 (8) , 4762-4786.
    76. Edward B. Miller, Robert B. Murphy, Daniel Sindhikara, Kenneth W. Borrelli, Matthew J. Grisewood, Fabio Ranalli, Steven L. Dixon, Steven Jerome, Nicholas A. Boyles, Tyler Day, Phani Ghanakota, Sayan Mondal, Salma B. Rafi, Dawn M. Troast, Robert Abel, Richard A. Friesner. Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein–Ligand Binding. Journal of Chemical Theory and Computation 2021, 17 (4) , 2630-2639.
    77. Ferah Comert Onder, Nermin Kahraman, Esen Bellur Atici, Ali Cagir, Hakan Kandemir, Gizem Tatar, Tugba Taskin Tok, Goknur Kara, Bekir Karliga, Serdar Durdagi, Mehmet Ay, Bulent Ozpolat. Target-Driven Design of a Coumarinyl Chalcone Scaffold Based Novel EF2 Kinase Inhibitor Suppresses Breast Cancer Growth In Vivo. ACS Pharmacology & Translational Science 2021, 4 (2) , 926-940.
    78. Tasia Amelia, Jacobus P. D. van Veldhoven, Matteo Falsini, Rongfang Liu, Laura H. Heitman, Gerard J. P. van Westen, Elena Segala, Grégory Verdon, Robert K. Y. Cheng, Robert M. Cooke, Daan van der Es, Adriaan P. IJzerman. Crystal Structure and Subsequent Ligand Design of a Nonriboside Partial Agonist Bound to the Adenosine A2A Receptor. Journal of Medicinal Chemistry 2021, 64 (7) , 3827-3842.
    79. Johnny Birch, Sanaullah Khan, Mikkel Madsen, Christian Kjeldsen, Marie Sofie Møller, Emil G. P. Stender, Günther H. J. Peters, Jens Ø. Duus, Birthe B. Kragelund, Birte Svensson. Binding Sites for Oligosaccharide Repeats from Lactic Acid Bacteria Exopolysaccharides on Bovine β-Lactoglobulin Identified by NMR Spectroscopy. ACS Omega 2021, 6 (13) , 9039-9052.
    80. Hahnbeom Park, Guangfeng Zhou, Minkyung Baek, David Baker, Frank DiMaio. Force Field Optimization Guided by Small Molecule Crystal Lattice Data Enables Consistent Sub-Angstrom Protein–Ligand Docking. Journal of Chemical Theory and Computation 2021, 17 (3) , 2000-2010.
    81. Lucy Kate Ladefoged, Birgit Schiøtt, Natalya U. Fedosova. Beneficent and Maleficent Effects of Cations on Bufadienolide Binding to Na+,K+-ATPase. Journal of Chemical Information and Modeling 2021, 61 (2) , 976-986.
    82. Matthew P. Davies, Rocio Benitez, Concepción Perez, Sven Jakupovic, Philip Welsby, Klaudia Rzepecka, Jane Alder, Colin Davidson, Ana Martinez, Joseph M. Hayes. Structure-Based Design of Potent Selective Nanomolar Type-II Inhibitors of Glycogen Synthase Kinase-3β. Journal of Medicinal Chemistry 2021, 64 (3) , 1497-1509.
    83. Eunsun Park, Sun Joo Lee, Heegyum Moon, Jongmi Park, Hyeonho Jeon, Ji Sun Hwang, Hayoung Hwang, Ki Bum Hong, Seung-Hee Han, Sun Choi, Soosung Kang. Discovery and Biological Evaluation of N-Methyl-pyrrolo[2,3-b]pyridine-5-carboxamide Derivatives as JAK1-Selective Inhibitors. Journal of Medicinal Chemistry 2021, 64 (2) , 958-979.
    84. Fabio Begnini, Vasanthanathan Poongavanam, Björn Over, Marie Castaldo, Stefan Geschwindner, Patrik Johansson, Mohit Tyagi, Christian Tyrchan, Lisa Wissler, Peter Sjö, Stefan Schiesser, Jan Kihlberg. Mining Natural Products for Macrocycles to Drug Difficult Targets. Journal of Medicinal Chemistry 2021, 64 (2) , 1054-1072.
    85. Tai-Sung Lee, Bryce K. Allen, Timothy J. Giese, Zhenyu Guo, Pengfei Li, Charles Lin, T. Dwight McGee, Jr., David A. Pearlman, Brian K. Radak, Yujun Tao, Hsu-Chun Tsai, Huafeng Xu, Woody Sherman, Darrin M. York. Alchemical Binding Free Energy Calculations in AMBER20: Advances and Best Practices for Drug Discovery. Journal of Chemical Information and Modeling 2020, 60 (11) , 5595-5623.
    86. Zheng Zheng, Oleg Y. Borbulevych, Hao Liu, Jianpeng Deng, Roger I. Martin, Lance M. Westerhoff. MovableType Software for Fast Free Energy-Based Virtual Screening: Protocol Development, Deployment, Validation, and Assessment. Journal of Chemical Information and Modeling 2020, 60 (11) , 5437-5456.
    87. Alexander Hillisch, Kersten M. Gericke, Swen Allerheiligen, Susanne Roehrig, Martina Schaefer, Adrian Tersteegen, Simone Schulz, Philip Lienau, Mark Gnoth, Vera Puetter, Roman C. Hillig, Stefan Heitmeier. Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics. Journal of Medicinal Chemistry 2020, 63 (21) , 12574-12594.
    88. Amy E. Moritz, Alessandro Bonifazi, Adrian M. Guerrero, Vivek Kumar, R. Benjamin Free, J. Robert Lane, Ravi Kumar Verma, Lei Shi, Amy Hauck Newman, David R. Sibley. Evidence for a Stereoselective Mechanism for Bitopic Activity by Extended-Length Antagonists of the D3 Dopamine Receptor. ACS Chemical Neuroscience 2020, 11 (20) , 3309-3320.
    89. Zoe Cournia, Bryce K. Allen, Thijs Beuming, David A. Pearlman, Brian K. Radak, Woody Sherman. Rigorous Free Energy Simulations in Virtual Screening. Journal of Chemical Information and Modeling 2020, 60 (9) , 4153-4169.
    90. Andreas Dunkel, Thomas Hofmann, Antonella Di Pizio. In Silico Investigation of Bitter Hop-Derived Compounds and Their Cognate Bitter Taste Receptors. Journal of Agricultural and Food Chemistry 2020, 68 (38) , 10414-10423.
    91. Philip Ryan, Mingming Xu, Kousar Jahan, Andrew K. Davey, Prasad V. Bharatam, Shailendra Anoopkumar-Dukie, Michael Kassiou, George D. Mellick, Santosh Rudrawar. Novel Furan-2-yl-1H-pyrazoles Possess Inhibitory Activity against α-Synuclein Aggregation. ACS Chemical Neuroscience 2020, 11 (15) , 2303-2315.
    92. Rakesh H. Vekariya, Wei Lei, Abhisek Ray, Surendra K. Saini, Sixue Zhang, Gabriella Molnar, Deborah Barlow, Kelly L. Karlage, Edward J. Bilsky, Karen L. Houseknecht, Tally M. Largent-Milnes, John M. Streicher, Subramaniam Ananthan. Synthesis and Structure–Activity Relationships of 5′-Aryl-14-alkoxypyridomorphinans: Identification of a μ Opioid Receptor Agonist/δ Opioid Receptor Antagonist Ligand with Systemic Antinociceptive Activity and Diminished Opioid Side Effects. Journal of Medicinal Chemistry 2020, 63 (14) , 7663-7694.
    93. Júlia G. B. Pedreira, Philipp Nahidino, Mark Kudolo, Tatu Pantsar, Benedict-Tilman Berger, Michael Forster, Stefan Knapp, Stefan Laufer, Eliezer J. Barreiro. Bioisosteric Replacement of Arylamide-Linked Spine Residues with N-Acylhydrazones and Selenophenes as a Design Strategy to Novel Dibenzosuberone Derivatives as Type I 1/2 p38α MAP Kinase Inhibitors. Journal of Medicinal Chemistry 2020, 63 (13) , 7347-7354.
    94. Dan Teng, Jianhui Chen, Dongping Li, Zengrui Wu, Weihua Li, Yun Tang, Guixia Liu. Computational Insights into Molecular Activation and Positive Cooperative Mechanisms of FFAR1 Modulators. Journal of Chemical Information and Modeling 2020, 60 (6) , 3214-3230.
    95. Anhui Wang, Yuebin Zhang, Huiying Chu, Chenyi Liao, Zhichao Zhang, Guohui Li. Higher Accuracy Achieved for Protein–Ligand Binding Pose Prediction by Elastic Network Model-Based Ensemble Docking. Journal of Chemical Information and Modeling 2020, 60 (6) , 2939-2950.
    96. Tatjana Lang, Roman Lang, Antonella Di Pizio, Verena Karolin Mittermeier, Verena Schlagbauer, Thomas Hofmann, Maik Behrens. Numerous Compounds Orchestrate Coffee’s Bitterness. Journal of Agricultural and Food Chemistry 2020, 68 (24) , 6692-6700.
    97. Amy E. Moritz, R. Benjamin Free, Warren S. Weiner, Emmanuel O. Akano, Disha Gandhi, Ara Abramyan, Thomas M. Keck, Marc Ferrer, Xin Hu, Noel Southall, Joseph Steiner, Jeffrey Aubé, Lei Shi, Kevin J. Frankowski, David R. Sibley. Discovery, Optimization, and Characterization of ML417: A Novel and Highly Selective D3 Dopamine Receptor Agonist. Journal of Medicinal Chemistry 2020, 63 (10) , 5526-5567.
    98. Jessica Caciolla, Angelo Spinello, Silvia Martini, Alessandra Bisi, Nadia Zaffaroni, Silvia Gobbi, Alessandra Magistrato. Targeting Orthosteric and Allosteric Pockets of Aromatase via Dual-Mode Novel Azole Inhibitors. ACS Medicinal Chemistry Letters 2020, 11 (5) , 732-739.
    99. Soraya S. Bosch, Sergey Lunev, Fernando A. Batista, Marleen Linzke, Thales Kronenberger, Alexander S. S. Dömling, Matthew R. Groves, Carsten Wrenger. Molecular Target Validation of Aspartate Transcarbamoylase from Plasmodium falciparum by Torin 2. ACS Infectious Diseases 2020, 6 (5) , 986-999.
    100. Bichu Cheng, Johannes Morstein, Lucy Kate Ladefoged, Jannick Bang Maesen, Birgit Schiøtt, Steffen Sinning, Dirk Trauner. A Photoswitchable Inhibitor of the Human Serotonin Transporter. ACS Chemical Neuroscience 2020, 11 (9) , 1231-1237.
    Load more citations

    Pair your accounts.

    Export articles to Mendeley

    Get article recommendations from ACS based on references in your Mendeley library.

    Pair your accounts.

    Export articles to Mendeley

    Get article recommendations from ACS based on references in your Mendeley library.

    You’ve supercharged your research process with ACS and Mendeley!

    STEP 1:
    Click to create an ACS ID

    Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

    Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

    Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

    Your Mendeley pairing has expired. Please reconnect