N. Heinrich

发表

Predicting Lipophilicity of Drug‐Discovery Molecules using Gaussian Process Models

K. Müller, S. Mika, Anton Schwaighofer, 2007, ChemMedChem.

Machine learning models for lipophilicity and their domain of applicability.

Klaus-Robert Müller, Sebastian Mika, Anton Schwaighofer, 2007, Molecular pharmaceutics.

Benchmark Data Set for in Silico Prediction of Ames Mutagenicity

Klaus-Robert Müller, Sebastian Mika, Thomas Steger-Hartmann, 2009, J. Chem. Inf. Model..

Estimating the domain of applicability for machine learning QSAR models: a study on aqueous solubility of drug discovery molecules

Klaus-Robert Müller, Sebastian Mika, Anton Schwaighofer, 2007, J. Comput. Aided Mol. Des..

Accurate Solubility Prediction with Error Bars for Electrolytes: A Machine Learning Approach

Klaus-Robert Müller, Sebastian Mika, Anton Schwaighofer, 2007, J. Chem. Inf. Model..

A Probabilistic Approach to Classifying Metabolic Stability

Klaus-Robert Müller, Sebastian Mika, Anton Schwaighofer, 2008, J. Chem. Inf. Model..

Classifying 'Drug-likeness' with Kernel-Based Learning Methods

Gunnar Rätsch, Klaus-Robert Müller, Sebastian Mika, 2005, J. Chem. Inf. Model..

Computational Chemistry in the Pharmaceutical Industry: From Childhood to Adolescence

N. Heinrich, A. Hillisch, H. Wild, 2015, ChemMedChem.

Chemogenomic Analysis of G-Protein Coupled Receptors and Their Ligands Deciphers Locks and Keys Governing Diverse Aspects of Signalling

Jörg D. Wichard, Ronald Kühne, Gerd Krause, 2011, PloS one.

Different ligands–different receptor conformations: Modeling of the hERα LBD in complex with agonists and antagonists

N. Heinrich, J. Wurtz, M. Ruff, 2001, Medicinal research reviews.

Characterization of new estrogen receptor destabilizing compounds: effects on estrogen-sensitive and tamoxifen-resistant breast cancer.

Martin R. Schneider, N. Heinrich, J. Hoffmann, 2004, Journal of the National Cancer Institute.

Generation of the distonic ion CH2NH3.bul.+: nucleophilic substitution of the ketene cation radical by ammonia and unimolecular decarbonylation of ionized acetamide

N. Heinrich, H. Schwarz, T. Weiske, 1987 .

On the use of koopmans' theorem to estimate negative electron affinities

N. Heinrich, G. Frenking, W. Koch, 1986 .

Competing reactions of the acetone cation radical: RRKM−QET calculations on an ab initio potential energy surface

N. Heinrich, H. Schwarz, C. Lifshitz, 1988 .

Transformation matrices as tool to investigate the changes in the electronic structure of reacting molecules along the reaction coordinate

N. Heinrich, G. Frenking, 1984 .

On the role of ion/dipole complexes in the isomerization/dissociation reactions of ionized acetic acid and its enol in the gas phase. An ab initio molecular orbital study

N. Heinrich, H. Schwarz, 1987 .

Experimental and Theoretical Investigation of the Azide Anion (N−3) in the Gas Phase

N. Heinrich, G. Frenking, J. I. Brauman, 1985 .

On the mechanism of (C,H3,O).cntdot.loss from inoized methyl acetate. An ab initio molecular orbital study

N. Heinrich, H. Schwarz, Y. Apeloig, 1987 .

CO2 Elimination from Vinylene Carbonate Radical Anions and Charge Reversal in C2H2O⊙⊖: Reactions Involving the Radical Anion and Cation of Oxirene?

N. Heinrich, H. Schwarz, W. Koch, 1987 .

Pharmacology and clinical use of sex steroid hormone receptor modulators.

N. Heinrich, B. Haendler, T. Wintermantel, 2012, Handbook of experimental pharmacology.

Further examples of skeletal rearrangements of the Wagner‐Meerwein type in chemical ionization mass spectrometry: The case of [C6H9]+ ions

N. Heinrich, J. Tabet, R. Houriet, 1983 .

Combined experimental and ab initio molecular orbital studies on gaseous OHn2+ species (n = 1–4)☆

N. Heinrich, H. Schwarz, W. Koch, 1985 .

Unimolecular Chemistry of Methyl Formate Cation Radical. A Combined Theoretical and Experimental Study

J. C. Morrow, N. Heinrich, H. Schwarz, 1992 .

Substituent effects on neutral and ionized carbon-carbon and carbon-oxygen double bonds and their implications for the stability order of keto/enol tautomers

N. Heinrich, G. Frenking, H. Schwarz, 1986 .

Mindo/3 and mndo calculations of closed‐ and open‐shell cations containing C, H, N, and O

N. Heinrich, G. Frenking, W. Koch, 1986, Journal of computational chemistry.

On the origin of the different activation energies for hydrogen additions at the C and O centres of RCO+ ions (R = H, CH3): A theoretical interpretation

N. Heinrich, G. Frenking, H. Schwarz, 1984 .

A theoretical study of the reaction of ketene radical cation with ethylene: nucleophilic addition or concerted [2 + 1] cycloaddition?

J. C. Morrow, N. Heinrich, H. Schwarz, 1988 .

Substituent Effects on Neutral and Ionized C = C and C = O Double Bonds and Their Implications for the Stability Order of Keto/Enol Tautomers.

N. Heinrich, G. Frenking, H. Schwarz, 1986 .

On the gas phase chemistry of ionized glycine and its enol. A combined experimental and ab initio molecular orbital study

N. Heinrich, H. Schwarz, G. Depke, 1984 .

Experimental and theoretical studies on the mechanism of 1,2-migration of vinyl and formyl substituents in free radicals

N. Heinrich, B. Giese, H. Schwarz, 1986 .

Generation of the Distonic Ion CH2NH·+ 3: Nucleophilic Substitution of the Ketene Cation Radical by Ammonia and Unimolecular Decarbonylation of Ionized Acetamide.

N. Heinrich, H. Schwarz, T. Weiske, 1987 .

7α,15α-Ethano bridged steroids. Synthesis and progesterone receptor interaction

N. Heinrich, U. Egner, A. Müller-Fahrnow, 1999 .

7α,15α‐Ethano Bridged Steroids. Synthesis and Progesterone Receptor Interaction.

N. Heinrich, U. Egner, J. Kuhnke, 2000 .

11β-Aryl steroids in the androstene series. The role of the 11β-region in steroid progesterone receptor interaction

N. Heinrich, E. Ottow, U. Klar, 1996 .

Computational prediction of the chromosome-damaging potential of chemicals.

Thomas Steger-Hartmann, Andreas Rothfuss, Nikolaus Heinrich, 2006, Chemical research in toxicology.

Efficiency of different measures for defining the applicability domain of classification models

Miriam Mathea, Knut Baumann, Nikolaus Heinrich, 2017, Journal of Cheminformatics.

ab initio Calculations on Organic Ion Structures

N. Heinrich, 1987 .

Computational Chemistry in the Pharmaceutical Industry: From Childhood to Adolescence

N. Heinrich, A. Hillisch, H. Wild, 2015, ChemMedChem.

Estimating the domain of applicability for machine learning QSAR models: a study on aqueous solubility of drug discovery molecules

K. Müller, S. Mika, T. Schroeter, 2007, Journal of computer-aided molecular design.

Theoretical Chemistry as Part of the Interdisciplinary Approach to Rational Drug Design

E. Eckle, N. Heinrich, N. Heinrich, 1995 .

Three-dimensional models of estrogen receptor ligand binding domain complexes, based on related crystal structures and mutational and structure-activity relationship data.

N Heinrich, N. Heinrich, D. Moras, 1998, Journal of medicinal chemistry.