Transformer-based molecular optimization beyond matched molecular pairs

por He, Jiazhen, Nittinger, Eva, Tyrchan, Christian, Czechtizky, Werngard, Patronov, Atanas, Bjerrum, Esben Jannik, Engkvist, Ola
Publicado 2022

Molecular optimization by capturing chemist’s intuition using deep neural networks

por He, Jiazhen, You, Huifang, Sandström, Emil, Nittinger, Eva, Bjerrum, Esben Jannik, Tyrchan, Christian, Czechtizky, Werngard, Engkvist, Ola
Publicado 2021

Machine learning/molecular dynamic protein structure prediction approach to investigate the protein conformational ensemble

por Audagnotto, Martina, Czechtizky, Werngard, De Maria, Leonardo, Käck, Helena, Papoian, Garegin, Tornberg, Lars, Tyrchan, Christian, Ulander, Johan
Publicado 2022

Gymnotic uptake of AntimiRs alter microRNA-34a levels in 2D and 3D epithelial cell culture

por Weidner, Julie, Kolosionek, Ewa, Holmila, Reetta, Ax, Elisabeth, Garreau, Marion, Gnerlich, Felix, Olsson, Henric, Czechtizky, Werngard, Vollmer, Stefan, Rydzik, Anna M.
Publicado 2023

Pyrimidin‐6‐yl Trifluoroborate Salts as Versatile Templates for Heterocycle Synthesis

por Cousins, David L., Fricero, Prisca, Kopf, Kenji P. M., McColl, Elliot J., Czechtizky, Werngard, Lim, Yee Hwee, Harrity, Joseph P. A.
Publicado 2021

How well does molecular simulation reproduce environment-specific conformations of the intrinsically disordered peptides PLP, TP2 and ONEG?

por Reid, Lauren M., Guzzetti, Ileana, Svensson, Tor, Carlsson, Anna-Carin, Su, Wu, Leek, Tomas, von Sydow, Lena, Czechtizky, Werngard, Miljak, Marija, Verma, Chandra, De Maria, Leonardo, Essex, Jonathan W.
Publicado 2022

Sequence-based prediction of the intrinsic solubility of peptides containing non-natural amino acids

por Oeller, Marc, Kang, Ryan J. D., Bolt, Hannah L., Gomes dos Santos, Ana L., Weinmann, Annika Langborg, Nikitidis, Antonios, Zlatoidsky, Pavol, Su, Wu, Czechtizky, Werngard, De Maria, Leonardo, Sormanni, Pietro, Vendruscolo, Michele
Publicado 2023