Lista de obras - Peter Gedeck - Dominio Público Uruguay

A Cryptosporidium PI(4)K inhibitor is a drug candidate for cryptosporidiosis

artículo científico publicado en 2017

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

artículo científico publicado en 2012

Avoidance of the Ames test liability for aryl-amines via computation

artículo científico publicado en 2011

Benefit of Retraining pKa Models Studied Using Internally Measured Data.

artículo científico publicado en 2015

Calculation of intersubstituent similarity using R-group descriptors

artículo científico publicado en 2003

Capturing mixture composition: an open machine-readable format for representing mixed substances

article

Comparability of mixed IC₅₀ data - a statistical analysis

artículo científico publicado en 2013

Computational Chemistry at Novartis

Computational analysis of structure-activity relationships

artículo científico publicado en 2010

Deriving static atomic multipoles from the electrostatic potential

artículo científico publicado en 2013

Design and synthesis of a library of chemokine antagonists ⬇️

artículo científico publicado el 10 de septiembre de 2011

Developing Collaborative QSAR Models Without Sharing Structures.

artículo científico

Development of a Cytopathic Effect-Based Phenotypic Screening Assay against Cryptosporidium.

artículo científico publicado en 2018

Development of isoform selective PI3-kinase inhibitors as pharmacological tools for elucidating the PI3K pathway

artículo científico publicado en 2012

Drug block of the hERG potassium channel: insight from modeling.

artículo científico publicado en 2007

Exploiting QSAR models in lead optimization.

scientific article published on July 2008

FOCUS--Development of a Global Communication and Modeling Platform for Applied and Computational Medicinal Chemists.

artículo científico publicado en 2015

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

artículo científico publicado el 22 de febrero de 2011

Insight into the mechanism of inactivation and pH sensitivity in potassium channels from molecular dynamics simulations.

artículo científico publicado en 2008

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

artículo científico publicado en 2010

Long-chain formoterol analogues: an investigation into the effect of increasing amino-substituent chain length on the beta2-adrenoceptor activity

artículo científico publicado en 2004

Matched molecular pair analysis: significance and the impact of experimental uncertainty

artículo científico publicado en 2014

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

artículo científico publicado en 2013

Mutations in the Plasmodium falciparum Cyclic Amine Resistance Locus (PfCARL) Confer Multidrug Resistance

artículo científico publicado en 2016

New highly potent and selective adenosine A(3) receptor antagonists.

artículo científico publicado en 2004

Prediction of pKa Using Machine Learning Methods with Rooted Topological Torsion Fingerprints: Application to Aliphatic Amines

scientific article published on 05 November 2019

QSAR--how good is it in practice? Comparison of descriptor sets on an unbiased cross section of corporate data sets

artículo científico publicado en 2006

Shared Consensus Machine Learning Models for Predicting Blood Stage Malaria Inhibition

artículo científico publicado en 2017

Synthesis and evaluation of two series of 4'-aza-carbocyclic nucleosides as adenosine A2A receptor agonists

artículo científico publicado en 2009

The Reaction Mechanism of Bovine Lens Leucine Aminopeptidase

artículo científico publicado en 2002

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

artículo científico publicado en 2012

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

artículo científico publicado el 27 de junio de 2011

UDP-galactose and acetyl-CoA transporters as Plasmodium multidrug resistance genes

artículo científico publicado en 2016

Visual and computational analysis of structure--activity relationships in high-throughput screening data.

artículo científico publicado en 2001

Lista de obras de Peter Gedeck

A Cryptosporidium PI(4)K inhibitor is a drug candidate for cryptosporidiosis

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

Avoidance of the Ames test liability for aryl-amines via computation

Benefit of Retraining pKa Models Studied Using Internally Measured Data.

Calculation of intersubstituent similarity using R-group descriptors

Capturing mixture composition: an open machine-readable format for representing mixed substances

Comparability of mixed IC₅₀ data - a statistical analysis

Computational Chemistry at Novartis

Computational analysis of structure-activity relationships

Deriving static atomic multipoles from the electrostatic potential

Design and synthesis of a library of chemokine antagonists ⬇️

Developing Collaborative QSAR Models Without Sharing Structures.

Development of a Cytopathic Effect-Based Phenotypic Screening Assay against Cryptosporidium.

Development of isoform selective PI3-kinase inhibitors as pharmacological tools for elucidating the PI3K pathway

Drug block of the hERG potassium channel: insight from modeling.

Exploiting QSAR models in lead optimization.

FOCUS--Development of a Global Communication and Modeling Platform for Applied and Computational Medicinal Chemists.

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

Insight into the mechanism of inactivation and pH sensitivity in potassium channels from molecular dynamics simulations.

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

Long-chain formoterol analogues: an investigation into the effect of increasing amino-substituent chain length on the beta2-adrenoceptor activity

Matched molecular pair analysis: significance and the impact of experimental uncertainty

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

Mutations in the Plasmodium falciparum Cyclic Amine Resistance Locus (PfCARL) Confer Multidrug Resistance

New highly potent and selective adenosine A(3) receptor antagonists.

Prediction of pKa Using Machine Learning Methods with Rooted Topological Torsion Fingerprints: Application to Aliphatic Amines

QSAR--how good is it in practice? Comparison of descriptor sets on an unbiased cross section of corporate data sets

Shared Consensus Machine Learning Models for Predicting Blood Stage Malaria Inhibition

Synthesis and evaluation of two series of 4'-aza-carbocyclic nucleosides as adenosine A2A receptor agonists

The Reaction Mechanism of Bovine Lens Leucine Aminopeptidase

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

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

UDP-galactose and acetyl-CoA transporters as Plasmodium multidrug resistance genes

Visual and computational analysis of structure--activity relationships in high-throughput screening data.