List of works - Daniel Reker

"Inactive" ingredients in oral medications

scientific article published on 01 March 2019

Active learning for computational chemogenomics

scientific article published on 6 March 2017

Active-learning strategies in computer-assisted drug discovery

scientific article published on 9 December 2014

Artificial intelligence for natural product drug discovery ⬇️

scientific article from 2023

Bioinformatic challenges in targeted proteomics

scientific article published on 23 August 2012

Chemically Advanced Template Search (CATS) for Scaffold-Hopping and Prospective Target Prediction for 'Orphan' Molecules

scientific article published on 07 February 2013

Chemography of natural product space

scientific article published on 26 February 2015

Common non-epigenetic drugs as epigenetic modulators

scientific article

Computation of mutual information from Hidden Markov Models

scientific article published on 22 September 2010

Computational advances in combating colloidal aggregation in drug discovery

scientific article published on 15 April 2019

Computationally guided high-throughput design of self-assembling drug nanoparticles

scientific article published on 25 March 2021

Coping with polypharmacology by computational medicinal chemistry

scientific article

Counting on natural products for drug design

scientific article published on 25 April 2016

De Novo Fragment Design for Drug Discovery and Chemical Biology

scientific article

De novo design and optimization of Aurora A kinase inhibitors

Deorphaning pyrrolopyrazines as potent multi-target antimalarial agents

scientific article published on 4 June 2014

Deorphaning the Macromolecular Targets of the Natural Anticancer Compound Doliculide

scientific article published on 8 September 2016

Fragment-Based De Novo Design Reveals a Small-Molecule Inhibitor of Helicobacter Pylori HtrA.

scientific article published on 9 June 2015

Identifying the macromolecular targets of de novo-designed chemical entities through self-organizing map consensus

scientific article published on 03 March 2014

Matrix-based Molecular Descriptors for Prospective Virtual Compound Screening

scientific article

Multi-objective active machine learning rapidly improves structure-activity models and reveals new protein-protein interaction inhibitors

scholarly article by Daniel Reker et al published 1 June 2016 in Chemical Science

Multidimensional De Novo Design Reveals 5-HT2BReceptor-Selective Ligands

scientific article published on 04 December 2014

New use of an old drug: inhibition of breast cancer stem cells by benztropine mesylate

scientific article

Predicting protein-ligand interactions based on bow-pharmacological space and Bayesian additive regression trees

scientific article published on 22 May 2019

Revealing the Macromolecular Targets of Fragment-Like Natural Products

scientific article published on 17 July 2015

Revealing the macromolecular targets of complex natural products

scientific article published on 2 November 2014

Robotically handled whole-tissue culture system for the screening of oral drug formulations

scientific article published on 27 April 2020

Selection of Informative Examples in Chemogenomic Datasets

Spotting and designing promiscuous ligands for drug discovery

scientific article published on 01 January 2016

List of works by Daniel Reker

"Inactive" ingredients in oral medications

Active learning for computational chemogenomics

Active-learning strategies in computer-assisted drug discovery

Artificial intelligence for natural product drug discovery ⬇️

Bioinformatic challenges in targeted proteomics

Chemically Advanced Template Search (CATS) for Scaffold-Hopping and Prospective Target Prediction for 'Orphan' Molecules

Chemography of natural product space

Common non-epigenetic drugs as epigenetic modulators

Computation of mutual information from Hidden Markov Models

Computational advances in combating colloidal aggregation in drug discovery

Computationally guided high-throughput design of self-assembling drug nanoparticles

Coping with polypharmacology by computational medicinal chemistry

Counting on natural products for drug design

De Novo Fragment Design for Drug Discovery and Chemical Biology

De novo design and optimization of Aurora A kinase inhibitors

Deorphaning pyrrolopyrazines as potent multi-target antimalarial agents

Deorphaning the Macromolecular Targets of the Natural Anticancer Compound Doliculide

Fragment-Based De Novo Design Reveals a Small-Molecule Inhibitor of Helicobacter Pylori HtrA.

Identifying the macromolecular targets of de novo-designed chemical entities through self-organizing map consensus

Matrix-based Molecular Descriptors for Prospective Virtual Compound Screening

Multi-objective active machine learning rapidly improves structure-activity models and reveals new protein-protein interaction inhibitors

Multidimensional De Novo Design Reveals 5-HT2BReceptor-Selective Ligands

New use of an old drug: inhibition of breast cancer stem cells by benztropine mesylate

Predicting protein-ligand interactions based on bow-pharmacological space and Bayesian additive regression trees

Revealing the Macromolecular Targets of Fragment-Like Natural Products

Revealing the macromolecular targets of complex natural products

Robotically handled whole-tissue culture system for the screening of oral drug formulations

Selection of Informative Examples in Chemogenomic Datasets

Spotting and designing promiscuous ligands for drug discovery