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List of works by Andreas H Göller

11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.

scientific article (publication date: April 2016)

Best of both worlds: combining pharma data and state of the art modeling technology to improve in Silico pKa prediction

scientific article

Combined experimental and quantum mechanical elucidation of the synthetically accessible stereoisomers of Hydroxyestradienone (HED), the starting material for vilaprisan synthesis

scientific article published on 23 October 2020

CypScore: Quantitative prediction of reactivity toward cytochromes P450 based on semiempirical molecular orbital theory

scientific article published in April 2009

Ensemble completeness in conformer sampling: the case of small macrocycles

scientific article

Gaussian Process Regression Models for the Prediction of Hydrogen Bond Acceptor Strengths

scientific article published on 25 November 2018

In silico prediction of buffer solubility based on quantum-mechanical and HQSAR- and topology-based descriptors

scientific article published in March 2006

Mechanistic Reactivity Descriptors for the Prediction of Ames Mutagenicity of Primary Aromatic Amines

scientific article published on 13 February 2019

MetScore: Site of Metabolism Prediction Beyond Cytochrome P450 Enzymes

scientific article published on 02 October 2018

Predicting drug metabolism: experiment and/or computation?

scientific article published on 24 April 2015

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

scientific article published on 12 November 2019

Reliable and Performant Identification of Low-Energy Conformers in the Gas Phase and Water

scientific article published on 16 May 2018

Site of Metabolism Prediction Based on ab initio Derived Atom Representations

scientific article

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