Interpretation of Compound Activity Predictions from Complex Machine Learning Models Using Local Approximations and Shapley Values von Rodríguez-Pérez, Raquel, Bajorath, Jürgen

Volltext

Interpretation of machine learning models using shapley values: application to compound potency and multi-target activity predictions von Rodríguez-Pérez, Raquel, Bajorath, Jürgen

Volltext

How Frequently Are Pan-Assay Interference Compounds Active? Large-Scale Analysis of Screening Data Reveals Diverse Activity Profiles, Low Global Hit Frequency, and Many Consistentl... von Jasial, Swarit, Hu, Ye, Bajorath, Jürgen

Volltext

Integration of virtual and high-throughput screening von Bajorath, Jürgen

Volltext

Polypharmacology: challenges and opportunities in drug discovery von Anighoro, Andrew, Bajorath, Jürgen, Rastelli, Giulio

Volltext

Exploring Activity Cliffs in Medicinal Chemistry: Miniperspective von Stumpfe, Dagmar, Bajorath, Jürgen

Volltext

Chemical language models for molecular design von Bajorath, Jürgen

Volltext

MMP-Cliffs: Systematic Identification of Activity Cliffs on the Basis of Matched Molecular Pairs von Hu, Xiaoying, Hu, Ye, Vogt, Martin, Stumpfe, Dagmar, Bajorath, Jürgen

Volltext

Current Trends in Ligand-Based Virtual Screening: Molecular Representations, Data Mining Methods, New Application Areas, and Performance Evaluation von Geppert, Hanna, Vogt, Martin, Bajorath, Jürgen

Volltext

QSAR without borders von Muratov, Eugene N, Bajorath, Jürgen, Sheridan, Robert P, Tetko, Igor V, Filimonov, Dmitry, Poroikov, Vladimir, Oprea, Tudor I, Baskin, Igor I, Varnek, Alexandre, Roitberg, Adrian, Isayev, Olexandr, Curtalolo, Stefano, Fourches, Denis, Cohen, Yoram, Aspuru-Guzik, Alan, Winkler, David A, Agrafiotis, Dimitris, Cherkasov, Artem, Tropsha, Alexander

Volltext

Recent Advances in Scaffold Hopping von Hu, Ye, Stumpfe, Dagmar, Bajorath, Jürgen

Volltext

Combining a Chemical Language Model and the Structure–Activity Relationship Matrix Formalism for Generative Design of Potent Compounds with Core Structure and Substituent Modificat... von Chen, Hengwei, Bajorath, Jürgen

Volltext

Molecular similarity in medicinal chemistry von Maggiora, Gerald, Vogt, Martin, Stumpfe, Dagmar, Bajorath, Jürgen

Volltext

Current Trends, Overlooked Issues, and Unmet Challenges in Virtual Screening von Stumpfe, Dagmar, Bajorath, Jürgen

Volltext

Similarity Searching Using 2D Structural Fingerprints von Willett, Peter

Volltext

Generative kinase inhibitor modeling viewed from a medicinal chemistry perspective von Bajorath, Jürgen

Volltext

Compound promiscuity: what can we learn from current data? von Hu, Ye, Bajorath, Jürgen

Volltext

Machine learning reveals that structural features distinguishing promiscuous and non-promiscuous compounds depend on target combinations von Feldmann, Christian, Bajorath, Jürgen

Volltext

Evolving Concept of Activity Cliffs von Stumpfe, Dagmar, Hu, Huabin, Bajorath, Jürgen

Volltext

Quo Vadis, Virtual Screening? A Comprehensive Survey of Prospective Applications von Ripphausen, Peter, Nisius, Britta, Peltason, Lisa, Bajorath, Jürgen

Volltext