List of works - Christian Kramer

A composite model for HERG blockade

scientific article published on 01 February 2008

A consistent dataset of kinetic solubilities for early-phase drug discovery

scientific article published in September 2009

A surface-integral model for log P OW.

scientific article published in March 2010

Atomic multipoles: electrostatic potential fit, local reference axis systems, and conformational dependence

scientific article published on 28 April 2012

Binding Pose Flip Explained via Enthalpic and Entropic Contributions.

scientific article published on 12 January 2017

Comparability of mixed IC₅₀ data - a statistical analysis

scientific article

Computational analysis of structure-activity relationships

scientific article published on January 2010

Conformation-dependent QSPR models: logPOW

scientific article published on 29 August 2011

Deriving static atomic multipoles from the electrostatic potential

scientific article published on 5 December 2013

Discovery and Characterization of Diazenylaryl Sulfonic Acids as Inhibitors of Viral and Bacterial Neuraminidases.

scientific article published on 15 February 2017

Dynamics Govern Specificity of a Protein-Protein Interface: Substrate Recognition by Thrombin

scientific article

Global Free Energy Scoring Functions Based on Distance-Dependent Atom-Type Pair Descriptors ⬇️

scientific article published on February 22, 2011

Identification of FAH domain-containing protein 1 (FAHD1) as oxaloacetate decarboxylase

scientific article

Identification of a soluble guanylate cyclase in RBCs: preserved activity in patients with coronary artery disease

scientific article

Independent Metrics for Protein Backbone and Side-Chain Flexibility: Time Scales and Effects of Ligand Binding

scientific article published on 24 February 2015

Insolubility classification with accurate prediction probabilities using a MetaClassifier

scientific article published in March 2010

Learning Medicinal Chemistry Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) Rules from Cross-Company Matched Molecular Pairs Analysis (MMPA).

scientific article published on 28 September 2017

Leave-cluster-out cross-validation is appropriate for scoring functions derived from diverse protein data sets.

scientific article

Left ventricular diastolic dysfunction in Nrf2 knock out mice is associated with cardiac hypertrophy, decreased expression of SERCA2a, and preserved endothelial function

scientific article

Leveraging Symmetries of Static Atomic Multipole Electrostatics in Molecular Dynamics Simulations.

scientific article published on 20 November 2013

MM/GBSA binding energy prediction on the PDBbind data set: successes, failures, and directions for further improvement.

scientific article

Matched Molecular Series: Measuring SAR Similarity.

scientific article published on May 2017

Modulation of Local and Systemic Heterocellular Communication by Mechanical Forces: A Role of Endothelial Nitric Oxide Synthase.

scientific article published on 07 December 2016

Multipole-Based Force Fields from ab Initio Interaction Energies and the Need for Jointly Refitting All Intermolecular Parameters.

scientific article published on 15 February 2013

NOS, NO, and the Red Cell

Nonadditivity Analysis

scientific article published on 11 September 2019

On the Effects of Reactive Oxygen Species and Nitric Oxide on Red Blood Cell Deformability.

scientific article

Potent inhibitors of tRNA-guanine transglycosylase, an enzyme linked to the pathogenicity of the Shigella bacterium: charge-assisted hydrogen bonding

scientific article published in 2007

Quantitative Correlation of Conformational Binding Enthalpy with Substrate Specificity of Serine Proteases

scientific article published on 28 December 2015

Red Blood Cell Function and Dysfunction: Redox Regulation, Nitric Oxide Metabolism, Anemia

scientific article

Scoring multipole electrostatics in condensed-phase atomistic simulations

scientific article

Sharpening the toolbox of computational chemistry: a new approximation of critical f-values for multiple linear regression.

scientific article

Substrate-driven mapping of the degradome by comparison of sequence logos

scientific article (publication date: 2013)

Synthesis of all four stereoisomers of 3-(tert-butoxycarbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

scientific article published on 28 August 2013

The experimental uncertainty of heterogeneous public K(i) data.

scientific article

Three Descriptor Model Sets a High Standard for the CSAR-NRC HiQ Benchmark ⬇️

scientific article published on June 27, 2011

mmpdb: An Open-Source Matched Molecular Pair Platform for Large Multiproperty Data Sets

scientific article published on 17 May 2018

List of works by Christian Kramer

A composite model for HERG blockade

A consistent dataset of kinetic solubilities for early-phase drug discovery

A surface-integral model for log P OW.

Atomic multipoles: electrostatic potential fit, local reference axis systems, and conformational dependence

Binding Pose Flip Explained via Enthalpic and Entropic Contributions.

Comparability of mixed IC₅₀ data - a statistical analysis

Computational analysis of structure-activity relationships

Conformation-dependent QSPR models: logPOW

Deriving static atomic multipoles from the electrostatic potential

Discovery and Characterization of Diazenylaryl Sulfonic Acids as Inhibitors of Viral and Bacterial Neuraminidases.

Dynamics Govern Specificity of a Protein-Protein Interface: Substrate Recognition by Thrombin

Global Free Energy Scoring Functions Based on Distance-Dependent Atom-Type Pair Descriptors ⬇️

Identification of FAH domain-containing protein 1 (FAHD1) as oxaloacetate decarboxylase

Identification of a soluble guanylate cyclase in RBCs: preserved activity in patients with coronary artery disease

Independent Metrics for Protein Backbone and Side-Chain Flexibility: Time Scales and Effects of Ligand Binding

Insolubility classification with accurate prediction probabilities using a MetaClassifier

Learning Medicinal Chemistry Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) Rules from Cross-Company Matched Molecular Pairs Analysis (MMPA).

Leave-cluster-out cross-validation is appropriate for scoring functions derived from diverse protein data sets.

Left ventricular diastolic dysfunction in Nrf2 knock out mice is associated with cardiac hypertrophy, decreased expression of SERCA2a, and preserved endothelial function

Leveraging Symmetries of Static Atomic Multipole Electrostatics in Molecular Dynamics Simulations.

MM/GBSA binding energy prediction on the PDBbind data set: successes, failures, and directions for further improvement.

Matched Molecular Series: Measuring SAR Similarity.

Modulation of Local and Systemic Heterocellular Communication by Mechanical Forces: A Role of Endothelial Nitric Oxide Synthase.

Multipole-Based Force Fields from ab Initio Interaction Energies and the Need for Jointly Refitting All Intermolecular Parameters.

NOS, NO, and the Red Cell

Nonadditivity Analysis

On the Effects of Reactive Oxygen Species and Nitric Oxide on Red Blood Cell Deformability.

Potent inhibitors of tRNA-guanine transglycosylase, an enzyme linked to the pathogenicity of the Shigella bacterium: charge-assisted hydrogen bonding

Quantitative Correlation of Conformational Binding Enthalpy with Substrate Specificity of Serine Proteases

Red Blood Cell Function and Dysfunction: Redox Regulation, Nitric Oxide Metabolism, Anemia

Scoring multipole electrostatics in condensed-phase atomistic simulations

Sharpening the toolbox of computational chemistry: a new approximation of critical f-values for multiple linear regression.

Substrate-driven mapping of the degradome by comparison of sequence logos

Synthesis of all four stereoisomers of 3-(tert-butoxycarbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

The experimental uncertainty of heterogeneous public K(i) data.

Three Descriptor Model Sets a High Standard for the CSAR-NRC HiQ Benchmark ⬇️

mmpdb: An Open-Source Matched Molecular Pair Platform for Large Multiproperty Data Sets