Ingo Muegge

7PUBLICATIONS
4CO-AUTHORS
Deep learningComputational chemistryBiomolecular modelling and designCheminformatics and quantitative structure-activity relationships
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Publications (7)

|Feb 08, 2025
How does machine learning augment alchemical binding free energy calculations?

Ingo Muegge, Yunhui Ge

|Jan 29, 2024
Prediction of Human Clearance Using In Silico Models with Reduced Bias.

Franco Lombardo, Jörg Bentzien, Giuliano Berellini

|Mar 16, 2023
Recent Advances in Alchemical Binding Free Energy Calculations for Drug Discovery.

Ingo Muegge, Yuan Hu

|Sep 02, 2022
In Silico Positional Analogue Scanning with Amber GPU-TI.

Yuan Hu, Ingo Muegge

|Apr 25, 2020
Positional Analogue Scanning: An Effective Strategy for Multiparameter Optimization in Drug Design.

Lewis D Pennington, Brian M Aquila, Younggi Choi

|Aug 10, 2017
Kinase Crystal Miner: A Powerful Approach to Repurposing 3D Hinge Binding Fragments and Its Application to Finding Novel Bruton Tyrosine Kinase Inhibitors.

Prasenjit Mukherjee, Jörg Bentzien, Todd Bosanac

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Frequent Collaborators

2 joint publications

Yuan Hu

1 joint publications

Lewis D Pennington

1 joint publications

Jörg Bentzien

1 joint publications

Yunhui Ge