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ArticlesPeer ReviewedFull Text
SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules
Author / Creator:Daina, Antoine ; Michielin, Olivier ; Zoete, Vincent
Publisher:London: Nature Publishing Group UK
Journal title:Scientific reports, 2017-03, Vol.7 (1), p.42717-42717, Article 42717
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Ligand binding at the protein–lipid interface: strategic considerations for drug design
Author / Creator:Payandeh, Jian ; Volgraf, Matthew
Publisher:London: Nature Publishing Group UK
Journal title:Nature reviews. Drug discovery, 2021-09, Vol.20 (9), p.710-722
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ArticlesPeer ReviewedFull Text
Proteasome inhibition for treatment of leishmaniasis, Chagas disease and sleeping sickness
Author / Creator:Khare, Shilpi ; Nagle, Advait S. ; Biggart, Agnes ; Lai, Yin H. ; Liang, Fang ; Davis, Lauren C. ; Barnes, S. Whitney ; Mathison, Casey J. N. ; Myburgh, Elmarie ; Gao, Mu-Yun ; Gillespie, J. Robert ; Liu, Xianzhong ; Tan, Jocelyn L. ; Stinson, Monique ; Rivera, Ianne C. ; Ballard, Jaime ; Yeh, Vince ; Groessl, Todd ; Federe, Glenn ; Koh, Hazel X. Y. ; Venable, John D. ; Bursulaya, Badry ; Shapiro, Michael ; Mishra, Pranab K. ; Spraggon, Glen ; Brock, Ansgar ; Mottram, Jeremy C. ; Buckner, Frederick S. ; Rao, Srinivasa P. S. ; Wen, Ben G. ; Walker, John R. ; Tuntland, Tove ; Molteni, Valentina ; Glynne, Richard J. ; Supek, Frantisek
Publisher:London: Nature Publishing Group UK
Journal title:Nature (London), 2016-09, Vol.537 (7619), p.229-233
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Development of optimized drug-like small molecule inhibitors of the SARS-CoV-2 3CL protease for treatment of COVID-19
Author / Creator:Liu, Hengrui ; Iketani, Sho ; Zask, Arie ; Khanizeman, Nisha ; Bednarova, Eva ; Forouhar, Farhad ; Fowler, Brandon ; Hong, Seo Jung ; Mohri, Hiroshi ; Nair, Manoj S. ; Huang, Yaoxing ; Tay, Nicholas E. S. ; Lee, Sumin ; Karan, Charles ; Resnick, Samuel J. ; Quinn, Colette ; Li, Wenjing ; Shion, Henry ; Xia, Xin ; Daniels, Jacob D. ; Bartolo-Cruz, Michelle ; Farina, Marcelo ; Rajbhandari, Presha ; Jurtschenko, Christopher ; Lauber, Matthew A. ; McDonald, Thomas ; Stokes, Michael E. ; Hurst, Brett L. ; Rovis, Tomislav ; Chavez, Alejandro ; Ho, David D. ; Stockwell, Brent R.
Publisher:London: Nature Publishing Group UK
Journal title:Nature communications, 2022-04, Vol.13 (1), p.1891-1891, Article 1891
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Imitation of β-lactam binding enables broad-spectrum metallo-β-lactamase inhibitors
Author / Creator:Brem, Jürgen ; Panduwawala, Tharindi ; Hansen, Jon Ulf ; Hewitt, Joanne ; Liepins, Edgars ; Donets, Pawel ; Espina, Laura ; Farley, Alistair J. M. ; Shubin, Kirill ; Campillos, Gonzalo Gomez ; Kiuru, Paula ; Shishodia, Shifali ; Krahn, Daniel ; Leśniak, Robert K. ; Schmidt (Adrian), Juliane ; Calvopiña, Karina ; Turrientes, María-Carmen ; Kavanagh, Madeline E. ; Lubriks, Dmitrijs ; Hinchliffe, Philip ; Langley, Gareth W. ; Aboklaish, Ali F. ; Eneroth, Anders ; Backlund, Maria ; Baran, Andrei G. ; Nielsen, Elisabet I. ; Speake, Michael ; Kuka, Janis ; Robinson, John ; Grinberga, Solveiga ; Robinson, Lindsay ; McDonough, Michael A. ; Rydzik, Anna M. ; Leissing, Thomas M. ; Jimenez-Castellanos, Juan Carlos ; Avison, Matthew B. ; Da Silva Pinto, Solange ; Pannifer, Andrew D. ; Martjuga, Marina ; Widlake, Emma ; Priede, Martins ; Hopkins Navratilova, Iva ; Gniadkowski, Marek ; Belfrage, Anna Karin ; Brandt, Peter ; Yli-Kauhaluoma, Jari ; Bacque, Eric ; Page, Malcolm G. P. ; Björkling, Fredrik ; Tyrrell, Jonathan M. ; Spencer, James ; Lang, Pauline A. ; Baranczewski, Pawel ; Cantón, Rafael ; McElroy, Stuart P. ; Jones, Philip S. ; Baquero, Fernando ; Suna, Edgars ; Morrison, Angus ; Walsh, Timothy R. ; Schofield, Christopher J.
Publisher:London: Nature Publishing Group UK
Journal title:Nature chemistry, 2022-01, Vol.14 (1), p.15-24
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Opportunities and challenges in the discovery of allosteric modulators of GPCRs for treating CNS disorders
Author / Creator:Conn, P. Jeffrey ; Lindsley, Craig W. ; Meiler, Jens ; Niswender, Colleen M.
Publisher:London: Nature Publishing Group UK
Journal title:Nature reviews. Drug discovery, 2014-09, Vol.13 (9), p.692-708
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Lenalidomide derivatives and proteolysis-targeting chimeras for controlling neosubstrate degradation
Author / Creator:Yamanaka, Satoshi ; Furihata, Hirotake ; Yanagihara, Yuta ; Taya, Akihito ; Nagasaka, Takato ; Usui, Mai ; Nagaoka, Koya ; Shoya, Yuki ; Nishino, Kohei ; Yoshida, Shuhei ; Kosako, Hidetaka ; Tanokura, Masaru ; Miyakawa, Takuya ; Imai, Yuuki ; Shibata, Norio ; Sawasaki, Tatsuya
Publisher:London: Nature Publishing Group UK
Journal title:Nature communications, 2023-08, Vol.14 (1), p.4683-4683, Article 4683
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ArticlesPeer ReviewedFull Text
Fragment-based lead discovery grows up
Author / Creator:Baker, Monya
Publisher:London: Nature Publishing Group UK
Journal title:Nature reviews. Drug discovery, 2013-01, Vol.12 (1), p.5-7
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ArticlesPeer ReviewedFull Text
The effect of fatty diacid acylation of human PYY3-36 on Y2 receptor potency and half-life in minipigs
Author / Creator:Østergaard, Søren ; Paulsson, Johan F. ; Kofoed, Jacob ; Zosel, Franziska ; Olsen, Jørgen ; Jeppesen, Claus Bekker ; Spetzler, Jane ; Ynddal, Lars ; Schleiss, Luise Gram ; Christoffersen, Berit Østergaard ; Raun, Kirsten ; Sensfuss, Ulrich ; Nielsen, Flemming Seier ; Jørgensen, Rasmus ; Wulff, Birgitte S.
Publisher:London: Nature Publishing Group UK
Journal title:Scientific reports, 2021-10, Vol.11 (1), p.21179-21179, Article 21179
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ArticlesPeer ReviewedFull Text
Harnessing calcineurin-FK506-FKBP12 crystal structures from invasive fungal pathogens to develop antifungal agents
Author / Creator:Juvvadi, Praveen R. ; Fox, David ; Bobay, Benjamin G. ; Hoy, Michael J. ; Gobeil, Sophie M. C. ; Venters, Ronald A. ; Chang, Zanetta ; Lin, Jackie J. ; Averette, Anna Floyd ; Cole, D. Christopher ; Barrington, Blake C. ; Wheaton, Joshua D. ; Ciofani, Maria ; Trzoss, Michael ; Li, Xiaoming ; Lee, Soo Chan ; Chen, Ying-Lien ; Mutz, Mitchell ; Spicer, Leonard D. ; Schumacher, Maria A. ; Heitman, Joseph ; Steinbach, William J.
Publisher:London: Nature Publishing Group UK
Journal title:Nature communications, 2019-09, Vol.10 (1), p.4275-18, Article 4275
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ArticlesPeer ReviewedFull Text
Designing highly potent compounds using a chemical language model
Author / Creator:Chen, Hengwei ; Bajorath, Jürgen
Publisher:London: Nature Publishing Group UK
Journal title:Scientific reports, 2023-05, Vol.13 (1), p.7412-7412, Article 7412
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Development of PVTX-405 as a potent and highly selective molecular glue degrader of IKZF2 for cancer immunotherapy
Author / Creator:Chen, Zhixiang ; Dhruv, Harshil ; Zhang, Xuqing ; Rej, Rohan Kalyan ; Bai, Longchuan ; McEachern, Donna ; Kirchhoff, Paul ; Nagilla, Rakesh ; Jolivette, Larry J. ; Rice, Cory T. ; Orth, Peter ; Strickland, Corey O. ; Priestley, E. Scott ; Mohammad, Helai P. ; Wang, Meilin ; Wen, Bo ; Sun, Duxin ; Sui, Zhihua ; Wang, Shaomeng
Publisher:London: Nature Publishing Group UK
Journal title:Nature communications, 2025-05, Vol.16 (1), p.4095-16, Article 4095
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Novel tricyclic small molecule inhibitors of Nicotinamide N-methyltransferase for the treatment of metabolic disorders
Author / Creator:Ruf, Sven ; Rajagopal, Sridharan ; Kadnur, Sanjay Venkatachalapathi ; Hallur, Mahanandeesha S. ; Rani, Shilpa ; Kristam, Rajendra ; Swaminathan, Srinivasan ; Zope, Bharat Ravindra ; Gondrala, Pavan Kumar ; Swamy, Indu ; Putta, V. P. Rama Kishore ; Kandan, Saravanan ; Zech, Gernot ; Schreuder, Herman ; Rudolph, Christine ; Elvert, Ralf ; Czech, Joerg ; Birudukota, Swarnakumari ; Siddiqui, M. Amir ; Anand, Niranjan Naranapura ; Mane, Vishal Subhash ; Dittakavi, Sreekanth ; Suresh, Juluri ; Gosu, Ramachandraiah ; Ramesh, Mullangi ; Yura, Takeshi ; Dhakshinamoorthy, Saravanakumar ; Kannt, Aimo
Publisher:London: Nature Publishing Group UK
Journal title:Scientific reports, 2022-09, Vol.12 (1), p.15440-15440, Article 15440
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Publisher Correction: A stabilized glycomimetic conjugate vaccine inducing protective antibodies against Neisseria meningitidis serogroup A
Author / Creator:Enotarpi, Jacopo ; Tontini, Marta ; Balocchi, Cristiana ; van der Es, Daan ; Auberger, Ludovic ; Balducci, Evita ; Carboni, Filippo ; Proietti, Daniela ; Casini, Daniele ; Filippov, Dmitri V. ; Overkleeft, Hermen S. ; van der Marel, Gijsbert A. ; Colombo, Cinzia ; Romano, Maria Rosaria ; Berti, Francesco ; Costantino, Paolo ; Codeé, Jeroen D. C. ; Lay, Luigi ; Adamo, Roberto
Publisher:London: Nature Publishing Group UK
Journal title:Nature communications, 2020-11, Vol.11 (1), p.6155-6155, Article 6155
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A general assay platform to study protein pharmacology using ligand-dependent structural dynamics
Author / Creator:Ciulla, Daniel A. ; Dranchak, Patricia K. ; Aitha, Mahesh ; van Neer, Renier H. P. ; Shah, Divia ; Tharakan, Ravi ; Wilson, Kelli M. ; Wang, Yuhong ; Braisted, John C. ; Inglese, James
Publisher:London: Nature Publishing Group UK
Journal title:Nature communications, 2025-05, Vol.16 (1), p.4342-16, Article 4342
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Development of a natural product optimization strategy for inhibitors against MraY, a promising antibacterial target
Author / Creator:Yamamoto, Kazuki ; Sato, Toyotaka ; Hao, Aili ; Asao, Kenta ; Kaguchi, Rintaro ; Kusaka, Shintaro ; Ruddarraju, Radhakrishnam Raju ; Kazamori, Daichi ; Seo, Kiki ; Takahashi, Satoshi ; Horiuchi, Motohiro ; Yokota, Shin-ichi ; Lee, Seok-Yong ; Ichikawa, Satoshi
Publisher:London: Nature Publishing Group UK
Journal title:Nature communications, 2024-06, Vol.15 (1), p.5085-15, Article 5085
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The cannabinoid quinol VCE-004.8 alleviates bleomycin-induced scleroderma and exerts potent antifibrotic effects through peroxisome proliferator-activated receptor-γ and CB2 pathways
Author / Creator:del Río, Carmen ; Navarrete, Carmen ; Collado, Juan A. ; Bellido, M. Luz ; Gómez-Cañas, María ; Pazos, M. Ruth ; Fernández-Ruiz, Javier ; Pollastro, Federica ; Appendino, Giovanni ; Calzado, Marco A. ; Cantarero, Irene ; Muñoz, Eduardo
Publisher:London: Nature Publishing Group UK
Journal title:Scientific reports, 2016-02, Vol.6 (1), p.21703-21703, Article 21703
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Structure-based discovery of mPGES-1 inhibitors suitable for preclinical testing in wild-type mice as a new generation of anti-inflammatory drugs
Author / Creator:Ding, Kai ; Zhou, Ziyuan ; Hou, Shurong ; Yuan, Yaxia ; Zhou, Shuo ; Zheng, Xirong ; Chen, Jianzhong ; Loftin, Charles ; Zheng, Fang ; Zhan, Chang-Guo
Publisher:London: Nature Publishing Group UK
Journal title:Scientific reports, 2018-03, Vol.8 (1), p.5205-9, Article 5205
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ArticlesPeer ReviewedFull Text
A stabilized glycomimetic conjugate vaccine inducing protective antibodies against Neisseria meningitidis serogroup A
Author / Creator:Enotarpi, Jacopo ; Tontini, Marta ; Balocchi, Cristiana ; van der Es, Daan ; Auberger, Ludovic ; Balducci, Evita ; Carboni, Filippo ; Proietti, Daniela ; Casini, Daniele ; Filippov, Dmitri V. ; Overkleeft, Hermen S. ; van der Marel, Gijsbert A. ; Colombo, Cinzia ; Romano, Maria Rosaria ; Berti, Francesco ; Costantino, Paolo ; Codeé, Jeroen D. C. ; Lay, Luigi ; Adamo, Roberto
Publisher:London: Nature Publishing Group UK
Journal title:Nature communications, 2020-09, Vol.11 (1), p.4434-4434, Article 4434
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Leveraging the multivalent p53 peptide-MdmX interaction to guide the improvement of small molecule inhibitors
Author / Creator:Cheng, Xiyao ; Chen, Rong ; Zhou, Ting ; Zhang, Bailing ; Li, Zichun ; Gao, Meng ; Huang, Yongqi ; Liu, Huili ; Su, Zhengding
Publisher:London: Nature Publishing Group UK
Journal title:Nature communications, 2022-02, Vol.13 (1), p.1087-1087, Article 1087
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SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules

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Ligand binding at the protein–lipid interface: strategic considerations for drug design

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Proteasome inhibition for treatment of leishmaniasis, Chagas disease and sleeping sickness

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Development of optimized drug-like small molecule inhibitors of the SARS-CoV-2 3CL protease for treatment of COVID-19

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Imitation of β-lactam binding enables broad-spectrum metallo-β-lactamase inhibitors

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Opportunities and challenges in the discovery of allosteric modulators of GPCRs for treating CNS disorders

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Lenalidomide derivatives and proteolysis-targeting chimeras for controlling neosubstrate degradation

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Fragment-based lead discovery grows up

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The effect of fatty diacid acylation of human PYY3-36 on Y2 receptor potency and half-life in minipigs

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Harnessing calcineurin-FK506-FKBP12 crystal structures from invasive fungal pathogens to develop antifungal agents

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Designing highly potent compounds using a chemical language model

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Development of PVTX-405 as a potent and highly selective molecular glue degrader of IKZF2 for cancer immunotherapy

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Novel tricyclic small molecule inhibitors of Nicotinamide N-methyltransferase for the treatment of metabolic disorders

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Publisher Correction: A stabilized glycomimetic conjugate vaccine inducing protective antibodies against Neisseria meningitidis serogroup A

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A general assay platform to study protein pharmacology using ligand-dependent structural dynamics

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Development of a natural product optimization strategy for inhibitors against MraY, a promising antibacterial target

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The cannabinoid quinol VCE-004.8 alleviates bleomycin-induced scleroderma and exerts potent antifibrotic effects through peroxisome proliferator-activated receptor-γ and CB2 pathways

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Structure-based discovery of mPGES-1 inhibitors suitable for preclinical testing in wild-type mice as a new generation of anti-inflammatory drugs

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A stabilized glycomimetic conjugate vaccine inducing protective antibodies against Neisseria meningitidis serogroup A

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Leveraging the multivalent p53 peptide-MdmX interaction to guide the improvement of small molecule inhibitors

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