Bulge Induced Kinks in DNA Molecules - Validation of Experimental Results by Molecular Modeling Techniques. - Alexander Hillisch; Stphan Diekmann (German Conference on Bioinformatics, 1996)

Best of Both Worlds: Combining Pharma Data and State of the Art Modeling Technology To Improve in Silico pKa Prediction. - Robert Fraczkiewicz; Mario Lobell; Andreas H. Göller; Ursula Krenz; Rolf Schoenneis; Robert D. Clark; Alexander Hillisch (J. Chem. Inf. Model., 2015)

Reliable and Performant Identification of Low-Energy Conformers in the Gas Phase and Water. - Anna Theresa Cavasin; Alexander Hillisch; Felix Uellendahl; Sebastian Schneckener; Andreas H. Göller (J. Chem. Inf. Model., 2018)

Prediction of Oral Bioavailability in Rats: Transferring Insights from in Vitro Correlations to (Deep) Machine Learning Models Using in Silico Model Outputs and Chemical Structure Parameters. - Sebastian Schneckener; Sergio Grimbs; Jessica Hey; Stephan Menz; Maren Osmers; Steffen Schaper; Alexander Hillisch; Andreas H. Göller (J. Chem. Inf. Model., 2019)

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)

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)