Bernd Beck

发表

VESPA: A new, fast approach to electrostatic potential-derived atomic charges from semiempirical methods

Bernd Beck, Timothy Clark, Robert C. Glen, 1997, J. Comput. Chem..

A Quantum Mechanical/Neural Net Model for Boiling Points with Error Estimation

Andrew J. Chalk, Bernd Beck, Timothy Clark, 2001, J. Chem. Inf. Comput. Sci..

A support vector machine approach to classify human cytochrome P450 3A4 inhibitors

Bernd Beck, Thomas Arnhold, Thomas Fox, 2005, J. Comput. Aided Mol. Des..

Insolubility Classification with Accurate Prediction Probabilities Using a MetaClassifier

Bernd Beck, Timothy Clark, Christian Kramer, 2010, J. Chem. Inf. Model..

Enhanced 3D-Databases: A Fully Electrostatic Database of AM1-Optimized Structures

Bernd Beck, Timothy Clark, John E. Carpenter, 1998, J. Chem. Inf. Comput. Sci..

The natural atomic orbital point charge model for PM3: Multipole moments and molecular electrostatic potentials

Bernd Beck, Timothy Clark, Guntram Rauhut, 1994, J. Comput. Chem..

Sharpening the Toolbox of Computational Chemistry: A New Approximation of Critical F-Values for Multiple Linear Regression

Bernd Beck, Timothy Clark, Christian Kramer, 2009, J. Chem. Inf. Model..

Multi-task generative topographic mapping in virtual screening

Bernd Beck, Gilles Marcou, Alexandre Varnek, 2019, Journal of Computer-Aided Molecular Design.

The impact of data integrity on decision making in early lead discovery

Bernd Beck, Jan M. Kriegl, Daniel Seeliger, 2015, Journal of Computer-Aided Molecular Design.

QM/NN QSPR Models with Error Estimation: Vapor Pressure and LogP

Bernd Beck, Timothy Clark, Andreas Breindl, 2000, J. Chem. Inf. Comput. Sci..

Onion design and its application to a pharmaceutical QSAR problem

Bernd Beck, Erik Johansson, Thomas Arnhold, 2004 .

A Surface-Integral Model for Log POW

Bernd Beck, Timothy Clark, Christian Kramer, 2010, J. Chem. Inf. Model..

Fuzzy Matched Pairs: A Means To Determine the Pharmacophore Impact on Molecular Interaction

Bernd Beck, Tim Geppert, Tim Geppert, 2014, J. Chem. Inf. Model..

Splitting chemical structure data sets for federated privacy-preserving machine learning

Bernd Beck, Yves Moreau, Jaak Simm, 2021 .

VESPA: A new, fast approach to electrostatic potential‐derived atomic charges from semiempirical methods

Bernd Beck, Timothy Clark, Robert C. Glen, 1997 .

Descriptors, physical properties, and drug-likeness.

Bernd Beck, Timothy Clark, Torsten Schindler, 2002, Journal of medicinal chemistry.

A Composite Model for hERG Blockade

Bernd Beck, Timothy Clark, Christian Kramer, 2008, ChemMedChem.

A Temperature-Dependent Quantum Mechanical/Neural Net Model for Vapor Pressure.

Andrew J. Chalk, Bernd Beck, Timothy Clark, 2001 .

Enhanced 3D‐Databases: A Fully Electrostatic Database of AM1‐Optimized Structures.

Bernd Beck, Timothy Clark, John E. Carpenter, 1999 .

Multivariate modeling of cytochrome P450 3A4 inhibition.

Bernd Beck, Erik Johansson, Lennart Eriksson, 2005, European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences.

Prediction of the n-Octanol/Water Partition Coefficient, logP, Using a Combination of Semiempirical MO-Calculations and a Neural Network

Bernd Beck, Timothy Clark, Robert C. Glen, 1997 .

The Inhibition of α-chymotrypsin predicted using theoretically derived molecular properties

Bernd Beck, Timothy Clark, Robert C. Glen, 1996 .