Probing the impact of protein and ligand preparation procedures on chemotype enrichment in structure-based virtual screening using DEKOIS 2.0 benchmark sets

por Ibrahim, Tamer M, Bauer, Matthias R, Boeckler, Frank M
Publicado 2014

Applying DEKOIS 2.0 in structure-based virtual screening to probe the impact of preparation procedures and score normalization

por Ibrahim, Tamer M, Bauer, Matthias R, Boeckler, Frank M
Publicado 2015

Use of DEKOIS 2.0 to gain insights for virtual screening

por Boeckler, Frank M, Bauer, Matthias R, Ibrahim, Tamer M, Vogel, Simon M
Publicado 2014

Inferring multi-target QSAR models with taxonomy-based multi-task learning

por Rosenbaum, Lars, Dörr, Alexander, Bauer, Matthias R, Boeckler, Frank M, Zell, Andreas
Publicado 2013

Supporting SARS-CoV-2 Papain-Like Protease Drug Discovery: In silico Methods and Benchmarking

por Ibrahim, Tamer M., Ismail, Muhammad I., Bauer, Matthias R., Bekhit, Adnan A., Boeckler, Frank M.
Publicado 2020

Machine Learning Estimates of Natural Product Conformational Energies

por Rupp, Matthias, Bauer, Matthias R., Wilcken, Rainer, Lange, Andreas, Reutlinger, Michael, Boeckler, Frank M., Schneider, Gisbert
Publicado 2014

Experimental and Theoretical Evaluation of the Ethynyl Moiety as a Halogen Bioisostere

por Wilcken, Rainer, Zimmermann, Markus O., Bauer, Matthias R., Rutherford, Trevor J., Fersht, Alan R., Joerger, Andreas C., Boeckler, Frank M.
Publicado 2015

Harnessing Fluorine–Sulfur Contacts and Multipolar Interactions for the Design of p53 Mutant Y220C Rescue Drugs

por Bauer, Matthias R., Jones, Rhiannon N., Baud, Matthias G. J., Wilcken, Rainer, Boeckler, Frank M., Fersht, Alan R., Joerger, Andreas C., Spencer, John
Publicado 2016

Targeting Cavity-Creating p53 Cancer Mutations with Small-Molecule Stabilizers: the Y220X Paradigm

por Bauer, Matthias R., Krämer, Andreas, Settanni, Giovanni, Jones, Rhiannon N., Ni, Xiaomin, Khan Tareque, Raysa, Fersht, Alan R., Spencer, John, Joerger, Andreas C.
Publicado 2020

DockStream: a docking wrapper to enhance de novo molecular design

por Guo, Jeff, Janet, Jon Paul, Bauer, Matthias R., Nittinger, Eva, Giblin, Kathryn A., Papadopoulos, Kostas, Voronov, Alexey, Patronov, Atanas, Engkvist, Ola, Margreitter, Christian
Publicado 2021

Aminobenzothiazole derivatives stabilize the thermolabile p53 cancer mutant Y220C and show anticancer activity in p53-Y220C cell lines

por Baud, Matthias G.J., Bauer, Matthias R., Verduci, Lorena, Dingler, Felix A., Patel, Ketan J., Horil Roy, Deeptee, Joerger, Andreas C., Fersht, Alan R.
Publicado 2018

Exploiting Transient Protein States for the Design of Small-Molecule Stabilizers of Mutant p53

por Joerger, Andreas C., Bauer, Matthias R., Wilcken, Rainer, Baud, Matthias G.J., Harbrecht, Hannes, Exner, Thomas E., Boeckler, Frank M., Spencer, John, Fersht, Alan R.
Publicado 2015

A structure-guided molecular chaperone approach for restoring the transcriptional activity of the p53 cancer mutant Y220C

por Bauer, Matthias R, Jones, Rhiannon N, Tareque, Raysa K, Springett, Bradley, Dingler, Felix A, Verduci, Lorena, Patel, Ketan J, Fersht, Alan R, Joerger, Andreas C, Spencer, John
Publicado 2019

SLMP53-2 Restores Wild-Type-Like Function to Mutant p53 through Hsp70: Promising Activity in Hepatocellular Carcinoma

por Gomes, Sara, Bosco, Bartolomeo, Loureiro, Joana B., Ramos, Helena, Raimundo, Liliana, Soares, Joana, Nazareth, Nair, Barcherini, Valentina, Domingues, Lucília, Oliveira, Carla, Bisio, Alessandra, Piazza, Silvano, Bauer, Matthias R., Brás, João P., Almeida, Maria Inês, Gomes, Célia, Reis, Flávio, Fersht, Alan R., Inga, Alberto, Santos, Maria M. M., Saraiva, Lucília
Publicado 2019

A type III complement factor D deficiency: Structural insights for inhibition of the alternative pathway

por Sng, Christopher C.T., O'Byrne, Sorcha, Prigozhin, Daniil M., Bauer, Matthias R., Harvey, Jennifer C., Ruhle, Michelle, Challis, Ben G., Lear, Sara, Roberts, Lee D., Workman, Sarita, Janowitz, Tobias, Magiera, Lukasz, Doffinger, Rainer, Buckland, Matthew S., Jodrell, Duncan J., Semple, Robert K., Wilson, Timothy J., Modis, Yorgo, Thaventhiran, James E.D.
Publicado 2018