Impact of Dynamically Exposed Polarity on Permeability and Solubility of Chameleonic Drugs Beyond the Rule of 5
Rossi Sebastiano, Matteo, Doak, Bradley C, Backlund, Maria, Poongavanam, Vasanthanathan, Over, Björn, Ermondi, Giuseppe, Caron, Giulia, Matsson, Pär, Kihlberg, Jan
Published in Journal of medicinal chemistry (10.05.2018)
Published in Journal of medicinal chemistry (10.05.2018)
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Journal Article
Solution Conformations Shed Light on PROTAC Cell Permeability
Atilaw, Yoseph, Poongavanam, Vasanthanathan, Nilsson, Caroline Svensson, Duy Nguyen, Giese, Anja, Meibom, Daniel, Erdelyi, Mate, Kihlberg, Jan
Published in ACS medicinal chemistry letters (14.01.2021)
Published in ACS medicinal chemistry letters (14.01.2021)
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Journal Article
Steering New Drug Discovery Campaigns: Permeability, Solubility, and Physicochemical Properties in the bRo5 Chemical Space
Caron, Giulia, Kihlberg, Jan, Goetz, Gilles, Ratkova, Ekaterina, Poongavanam, Vasanthanathan, Ermondi, Giuseppe
Published in ACS medicinal chemistry letters (14.01.2021)
Published in ACS medicinal chemistry letters (14.01.2021)
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Journal Article
Recent developments in the medicinal chemistry of single boron atom-containing compounds
Song, Shu, Gao, Ping, Sun, Lin, Kang, Dongwei, Kongsted, Jacob, Poongavanam, Vasanthanathan, Zhan, Peng, Liu, Xinyong
Published in Acta pharmaceutica Sinica. B (01.10.2021)
Published in Acta pharmaceutica Sinica. B (01.10.2021)
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Journal Article
Predicting the Permeability of Macrocycles from Conformational Sampling – Limitations of Molecular Flexibility
Poongavanam, Vasanthanathan, Atilaw, Yoseph, Ye, Sofie, Wieske, Lianne H.E., Erdelyi, Mate, Ermondi, Giuseppe, Caron, Giulia, Kihlberg, Jan
Published in Journal of pharmaceutical sciences (01.01.2021)
Published in Journal of pharmaceutical sciences (01.01.2021)
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Journal Article
Conformational Sampling of Macrocyclic Drugs in Different Environments: Can We Find the Relevant Conformations?
Poongavanam, Vasanthanathan, Danelius, Emma, Peintner, Stefan, Alcaraz, Lilian, Caron, Giulia, Cummings, Maxwell D, Wlodek, Stanislaw, Erdelyi, Mate, Hawkins, Paul C. D, Ermondi, Giuseppe, Kihlberg, Jan
Published in ACS omega (30.09.2018)
Published in ACS omega (30.09.2018)
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Journal Article
Classification of Cytochrome P450 1A2 Inhibitors and Noninhibitors by Machine Learning Techniques
VASANTHANATHAN, Poongavanam, TABOUREAU, Olivier, OOSTENBRINK, Chris, VERMEULEN, Nico P. E, OLSEN, Lars, JORGENSEN, Flemming Steen
Published in Drug metabolism and disposition (01.03.2009)
Published in Drug metabolism and disposition (01.03.2009)
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Journal Article
Macrocyclic Peptides Uncover a Novel Binding Mode for Reversible Inhibitors of LSD1
Yang, Jie, Talibov, Vladimir O, Peintner, Stefan, Rhee, Claire, Poongavanam, Vasanthanathan, Geitmann, Matthis, Sebastiano, Matteo Rossi, Simon, Bernd, Hennig, Janosch, Dobritzsch, Doreen, Danielson, U. Helena, Kihlberg, Jan
Published in ACS omega (03.03.2020)
Published in ACS omega (03.03.2020)
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Discovery of piperidine-substituted thiazolo[5,4-d]pyrimidine derivatives as potent and orally bioavailable HIV-1 non-nucleoside reverse transcriptase inhibitors
Kang, Dongwei, Zhao, Tong, Wang, Zhao, Feng, Da, Zhang, Heng, Huang, Boshi, Wu, Gaochan, Wei, Fenju, Zhou, Zhongxia, Jing, Lanlan, Zuo, Xiaofang, Tian, Ye, Poongavanam, Vasanthanathan, Kongsted, Jacob, De Clercq, Erik, Pannecouque, Christophe, Zhan, Peng, Liu, Xinyong
Published in Communications chemistry (28.06.2019)
Published in Communications chemistry (28.06.2019)
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Journal Article
Virtual Screening and Prediction of Site of Metabolism for Cytochrome P450 1A2 Ligands
Vasanthanathan, Poongavanam, Hritz, Jozef, Taboureau, Olivier, Olsen, Lars, Steen Jørgensen, Flemming, Vermeulen, Nico P. E, Oostenbrink, Chris
Published in Journal of Chemical Information and Modeling (01.01.2009)
Published in Journal of Chemical Information and Modeling (01.01.2009)
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Journal Article
Conformation of the Macrocyclic Drug Lorlatinib in Polar and Nonpolar Environments: A MD Simulation and NMR Study
Peng, Cheng, Atilaw, Yoseph, Wang, Jinan, Xu, Zhijian, Poongavanam, Vasanthanathan, Shi, Jiye, Kihlberg, Jan, Zhu, Weiliang, Erdélyi, Máté
Published in ACS omega (24.12.2019)
Published in ACS omega (24.12.2019)
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Journal Article
Computational Prediction of Binding Affinity for CYP1A2-Ligand Complexes Using Empirical Free Energy Calculations
VASANTHANATHAN, Poongavanam, OLSEN, Lars, STEEN JORGENSEN, Flemming, VERMEULEN, Nico P. E, OOSTENBRINK, Chris
Published in Drug metabolism and disposition (01.08.2010)
Published in Drug metabolism and disposition (01.08.2010)
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Journal Article
Annotating Human P-Glycoprotein Bioassay Data
Zdrazil, Barbara, Pinto, Marta, Vasanthanathan, Poongavanam, Williams, Antony J., Balderud, Linda Zander, Engkvist, Ola, Chichester, Christine, Hersey, Anne, Overington, John P., Ecker, Gerhard F.
Published in Molecular informatics (01.08.2012)
Published in Molecular informatics (01.08.2012)
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