Similarity-Based Methods and Machine Learning Approaches for Target Prediction in Early Drug Discovery: Performance and Scope

by Neann Mathai, Johannes Kirchmair
Published 2020-05-01

BonMOLière: Small-Sized Libraries of Readily Purchasable Compounds, Optimized to Produce Genuine Hits in Biological Screens across the Protein Space

by Neann Mathai, Conrad Stork, Johannes Kirchmair
Published 2021-07-01

GLORY: Generator of the Structures of Likely Cytochrome P450 Metabolites Based on Predicted Sites of Metabolism

by Christina de Bruyn Kops, Conrad Stork, Martin Šícho, Martin Šícho, Nikolay Kochev, Nikolay Kochev, Daniel Svozil, Nina Jeliazkova, Johannes Kirchmair, Johannes Kirchmair, Johannes Kirchmair
Published 2019-06-01

NP-Scout: Machine Learning Approach for the Quantification and Visualization of the Natural Product-Likeness of Small Molecules

by Ya Chen, Conrad Stork, Steffen Hirte, Johannes Kirchmair
Published 2019-01-01

How Diverse Are the Protein-Bound Conformations of Small-Molecule Drugs and Cofactors?

by Nils-Ole Friedrich, Méliné Simsir, Méliné Simsir, Johannes Kirchmair
Published 2018-03-01

CYPstrate: A Set of Machine Learning Models for the Accurate Classification of Cytochrome P450 Enzyme Substrates and Non-Substrates

by Malte Holmer, Christina de Bruyn Kops, Conrad Stork, Johannes Kirchmair
Published 2021-08-01

Skin Doctor: Machine Learning Models for Skin Sensitization Prediction that Provide Estimates and Indicators of Prediction Reliability

by Anke Wilm, Conrad Stork, Christoph Bauer, Andreas Schepky, Jochen Kühnl, Johannes Kirchmair
Published 2019-09-01

Rationality over fashion and hype in drug design [version 1; peer review: 2 approved]

by José L. Medina-Franco, Karina Martinez-Mayorga, Eli Fernández-de Gortari, Johannes Kirchmair, Jürgen Bajorath
Published 2021-05-01

Predicting the Skin Sensitization Potential of Small Molecules with Machine Learning Models Trained on Biologically Meaningful Descriptors

by Anke Wilm, Marina Garcia de Lomana, Conrad Stork, Neann Mathai, Steffen Hirte, Ulf Norinder, Jochen Kühnl, Johannes Kirchmair
Published 2021-08-01

G392E neuroserpin causing the dementia FENIB is secreted from cells but is not synaptotoxic

by Thies Ingwersen, Christian Linnenberg, Emanuela D’Acunto, Shabnam Temori, Irene Paolucci, David Wasilewski, Behnam Mohammadi, Johannes Kirchmair, Robert C. Glen, Elena Miranda, Markus Glatzel, Giovanna Galliciotti
Published 2021-04-01

Computational Applications in Secondary Metabolite Discovery (CAiSMD): an online workshop

by Fidele Ntie-Kang, Kiran K. Telukunta, Serge A. T. Fobofou, Victor Chukwudi Osamor, Samuel A. Egieyeh, Marilia Valli, Yannick Djoumbou-Feunang, Maria Sorokina, Conrad Stork, Neann Mathai, Paul Zierep, Ana L. Chávez-Hernández, Miquel Duran-Frigola, Smith B. Babiaka, Romuald Tematio Fouedjou, Donatus B. Eni, Simeon Akame, Augustine B. Arreyetta-Bawak, Oyere T. Ebob, Jonathan A. Metuge, Boris D. Bekono, Mustafa A. Isa, Raphael Onuku, Daniel M. Shadrack, Thommas M. Musyoka, Vaishali M. Patil, Justin J. J. van der Hooft, Vanderlan da Silva Bolzani, José L. Medina-Franco, Johannes Kirchmair, Tilmann Weber, Özlem Tastan Bishop, Marnix H. Medema, Ludger A. Wessjohann, Jutta Ludwig-Müller
Published 2021-09-01