Eva Nittinger

13PUBLICATIONS
31CO-AUTHORS
Biomolecular modelling and designBioinformatic methods developmentComputational chemistryCheminformatics and quantitative structure-activity relationshipsCondensed matter modelling and density functional theory
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Publications (13)

|Feb 17, 2025
AI-Augmented R-Group Exploration in Medicinal Chemistry.

Hongtao Zhao, Karolina Kwapień, Eva Nittinger

|Feb 14, 2025
The Need for Continuing Blinded Pose- and Activity Prediction Benchmarks.

Christian Kramer, John Chodera, Kelly L Damm-Ganamet

|Nov 01, 2024
Challenge for Deep Learning: Protein Structure Prediction of Ligand-Induced Conformational Changes at Allosteric and Orthosteric Sites.

Gustav Olanders, Giulia Testa, Alessandro Tibo

|Aug 25, 2024
Exhaustive local chemical space exploration using a transformer model.

Alessandro Tibo, Jiazhen He, Jon Paul Janet

|Aug 08, 2022
Implications of Additivity and Nonadditivity for Machine Learning and Deep Learning Models in Drug Design.

Karolina Kwapien, Eva Nittinger, Jiazhen He

|Jul 03, 2021
Nonadditivity in public and inhouse data: implications for drug design.

D Gogishvili, E Nittinger, C Margreitter

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Frequent Collaborators

4 joint publications

Matthias Rarey

3 joint publications

Christian Tyrchan

2 joint publications

Agnes Meyder

2 joint publications

Hongtao Zhao