Search filters

List of works by Jan M Kriegl

A composite model for HERG blockade

scientific article published on 01 February 2008

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

scientific article published in March 2005

Applications of Deep-Learning in Exploiting Large-Scale and Heterogeneous Compound Data in Industrial Pharmaceutical Research

scientific article published on 05 November 2019

Architectural repertoire of ligand-binding pockets on protein surfaces

scientific article published in March 2010

Bias-correction of regression models: a case study on hERG inhibition

scientific article published in June 2009

Charge recombination and protein dynamics in bacterial photosynthetic reaction centers entrapped in a sol-gel matrix

scientific article

Computational approaches to predict drug metabolism

scientific article published on 01 January 2009

Computer-aided drug design at Boehringer Ingelheim.

scientific article published on 20 September 2016

Designing Multi-target Compound Libraries with Gaussian Process Models

scientific article

Form follows function: shape analysis of protein cavities for receptor-based drug design

scientific article published in January 2009

From molecular shape to potent bioactive agents I: bioisosteric replacement of molecular fragments

scientific article published on 01 January 2009

Ligand binding and protein dynamics in neuroglobin

scientific article

Ligand dynamics in a protein internal cavity

scientific article

Ligand-Based Virtual Screening

scientific article

Machine learning techniques for in silico modeling of drug metabolism

scientific article published on January 2006

Mining Electronic Laboratory Notebooks: Analysis, Retrosynthesis, and Reaction Based Enumeration ⬇️

scientific article published on June 15, 2012

Multivariate modeling of cytochrome P450 3A4 inhibition

scientific article published on 01 April 2005

Probing electric fields in protein cavities by using the vibrational stark effect of carbon monoxide

scientific article published on 13 December 2004

Rodent selectivity of piperidine-4-yl-1H-indoles, a series of CC chemokine receptor-3 (CCR3) antagonists: insights from a receptor model

scientific article published on 27 November 2014

Self-organizing fuzzy graphs for structure-based comparison of protein pockets

scientific article published on 22 October 2010

Structural dynamics in the active site of murine neuroglobin and its effects on ligand binding

scientific article published on 11 March 2004

Structural dynamics of myoglobin: effect of internal cavities on ligand migration and binding

scientific article

Structural dynamics of myoglobin: spectroscopic and structural characterization of ligand docking sites in myoglobin mutant L29W.

scientific article

Structural, dynamic, and energetic aspects of long-range electron transfer in photosynthetic reaction centers.

scientific article

Target Profile Prediction: Cross-Activation of Peroxisome Proliferator-Activated Receptor (PPAR) and Farnesoid X Receptor (FXR)

scientific article published on 19 February 2010

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

scientific article

What can we learn from molecular dynamics simulations for GPCR drug design?

scientific article published on 10 December 2014

Paulina is supported by:

About Paulina

Help