Knowledge-Based Loop Prediction. - Uta F. Lessel; Dietmar Schomburg (German Conference on Bioinformatics, 1996)

Flexsim-X: A Method for the Detection of Molecules with Similar Biological Activity. - Uta F. Lessel; Hans Briem (J. Chem. Inf. Comput. Sci., 2000)

Searching Fragment Spaces with Feature Trees. - Uta F. Lessel; Bernd Wellenzohn; Markus Lilienthal; Holger Claussen 002 (J. Chem. Inf. Model., 2009)

LoFT: Similarity-Driven Multiobjective Focused Library Design. - J. Robert Fischer; Uta F. Lessel; Matthias Rarey (J. Chem. Inf. Model., 2010)

Improving Similarity-Driven Library Design: Customized Matching and Regioselective Feature Trees. - J. Robert Fischer; Uta F. Lessel; Matthias Rarey (J. Chem. Inf. Model., 2011)

Design of Combinatorial Libraries for the Exploration of Virtual Hits from Fragment Space Searches with LoFT. - Uta F. Lessel; Bernd Wellenzohn; J. Robert Fischer; Matthias Rarey (J. Chem. Inf. Model., 2012)

Peptidic Macrocycles - Conformational Sampling and Thermodynamic Characterization. - Anna S. Kamenik; Uta F. Lessel; Julian E. Fuchs; Thomas Fox; Klaus R. Liedl (J. Chem. Inf. Model., 2018)

Identification of Highly Selective Orexin 1 Receptor Antagonists Driven by Structure-Based Design. - Uta F. Lessel; Marco Ferrara; Niklas Heine; Chiara Marelli; Laura Carrettoni; Roland Pfau; Esther Schmidt; Doris Riether (J. Chem. Inf. Model., 2021)

CACHE Challenge #1: Targeting the WDR Domain of LRRK2, A Parkinson's Disease Associated Protein. - Fengling Li; Suzanne Ackloo; Cheryl H. Arrowsmith; Fuqiang Ban; Christopher J. Barden; Hartmut Beck; Jan Beránek; Francois Berenger; Albina Bolotokova; Guillaume Bret; Marko Breznik; Emanuele Carosati; et al. (J. Chem. Inf. Model., 2024)

Enhanced Calculation of Property Distributions in Chemical Fragment Spaces. - Justin Lübbers; Uta F. Lessel; Matthias Rarey (J. Chem. Inf. Model., 2024)

CACHE Challenge #2: Targeting the RNA Site of the SARS-CoV-2 Helicase Nsp13. - Oleksandra Herasymenko; Madhushika Silva; Abd Al-Aziz A. Abu-Saleh; Ayaz Ahmad; Jesus Alvarado-Huayhuaz; Oscar Emilio Arrúa Arce; Roly J. Armstrong; Cheryl H. Arrowsmith; Kelly E. Bachta; Hartmut Beck; Dénes Berta; Mateusz K. Bieniek; et al. (J. Chem. Inf. Model., 2025)

The Need for Continuing Blinded Pose- and Activity Prediction Benchmarks. - Christian Kramer; John D. Chodera; Kelly L. Damm-Ganamet; Michael K. Gilson; Judith Guenther; Uta F. Lessel; Richard A. Lewis; David L. Mobley; Eva Nittinger; Adam Pecina; Matthieu Schapira; W. Patrick Walters (J. Chem. Inf. Model., 2025)