Advances in Computational Polypharmacology

por Feldmann, Christian, Bajorath, Jürgen
Publicado 2022

Biological Activity Profiles of Multitarget Ligands from X-ray Structures

por Feldmann, Christian, Bajorath, Jürgen
Publicado 2020

X-ray Structure-Based Chemoinformatic Analysis Identifies Promiscuous Ligands Binding to Proteins from Different Classes with Varying Shapes

por Feldmann, Christian, Bajorath, Jürgen
Publicado 2020

Machine learning reveals that structural features distinguishing promiscuous and non-promiscuous compounds depend on target combinations

por Feldmann, Christian, Bajorath, Jürgen
Publicado 2021

Differentiating Inhibitors of Closely Related Protein Kinases with Single- or Multi-Target Activity via Explainable Machine Learning and Feature Analysis

por Feldmann, Christian, Bajorath, Jürgen
Publicado 2022

Calculation of exact Shapley values for support vector machines with Tanimoto kernel enables model interpretation

por Feldmann, Christian, Bajorath, Jürgen
Publicado 2022

Calculation of exact Shapley values for explaining support vector machine models using the radial basis function kernel

por Mastropietro, Andrea, Feldmann, Christian, Bajorath, Jürgen
Publicado 2023

Analysis of Biological Screening Compounds with Single- or Multi-Target Activity via Diagnostic Machine Learning

por Feldmann, Christian, Yonchev, Dimitar, Bajorath, Jürgen
Publicado 2020

Prediction of Promiscuity Cliffs Using Machine Learning

por Blaschke, Thomas, Feldmann, Christian, Bajorath, Jürgen
Publicado 2020

Structured data sets of compounds with multi-target and corresponding single-target activity from biological assays

por Feldmann, Christian, Yonchev, Dimitar, Bajorath, Jürgen
Publicado 2021

Explainable machine learning predictions of dual-target compounds reveal characteristic structural features

por Feldmann, Christian, Philipps, Maren, Bajorath, Jürgen
Publicado 2021

Identifying Promiscuous Compounds with Activity against Different Target Classes

por Feldmann, Christian, Miljković, Filip, Yonchev, Dimitar, Bajorath, Jürgen
Publicado 2019

EdgeSHAPer: Bond-centric Shapley value-based explanation method for graph neural networks

por Mastropietro, Andrea, Pasculli, Giuseppe, Feldmann, Christian, Rodríguez-Pérez, Raquel, Bajorath, Jürgen
Publicado 2022

Mapping the S1 and S1’ subsites of cysteine proteases with new dipeptidyl nitrile inhibitors as trypanocidal agents

por Cianni, Lorenzo, Lemke, Carina, Gilberg, Erik, Feldmann, Christian, Rosini, Fabiana, Rocho, Fernanda dos Reis, Ribeiro, Jean F. R., Tezuka, Daiane Y., Lopes, Carla D., de Albuquerque, Sérgio, Bajorath, Jürgen, Laufer, Stefan, Leitão, Andrei, Gütschow, Michael, Montanari, Carlos A.
Publicado 2020