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Chemical space docking enables large-scale structure-based virtual screening to discover ROCK1 kinase inhibitors

Nature communications, 2022-10, Vol.13 (1), p.6447-6447, Article 6447

2022

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SAR by Space: Enriching Hit Sets from the Chemical Space

Molecules (Basel, Switzerland), 2019-08, Vol.24 (17), p.3096

2019

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Similarity Searching and Scaffold Hopping in Synthetically Accessible Combinatorial Chemistry Spaces

Journal of medicinal chemistry, 2008-04, Vol.51 (8), p.2468-2480

2008

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Comparison of Large Chemical Spaces

ACS medicinal chemistry letters, 2019-10, Vol.10 (10), p.1504-1510

2019

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Small molecule superposition: A comprehensive overview on pose scoring of the latest methods

Wiley interdisciplinary reviews. Computational molecular science, 2023-03, Vol.13 (2), p.e1640-n/a

2023

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Novel technologies for virtual screening

Drug discovery today, 2004-01, Vol.9 (1), p.27-34

2004

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FlexS: A Method for Fast Flexible Ligand Superposition

Journal of medicinal chemistry, 1998-11, Vol.41 (23), p.4502-4520

1998

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The FlexX database docking environment--rational extraction of receptor based pharmacophores

Current drug discovery technologies, 2004-01, Vol.1 (1), p.49-60

2004

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Accessing Open PHACTS: interactive exploration of compounds and targets from the semantic web

Journal of cheminformatics, 2014-03, Vol.6 (Suppl 1), p.P52-P52, Article P52

2014

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Active Learning with Support Vector Machines in the Drug Discovery Process

Journal of Chemical Information and Computer Sciences, 2003-03, Vol.43 (2), p.667-673

2003

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The Internet as Scientific Knowledge Base: Navigating the Chem-Bio Space

Molecular informatics, 2012-08, Vol.31 (8), p.543-546

2012

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Discovery of Novel Histamine H4 and Serotonin Transporter Ligands Using the Topological Feature Tree Descriptor

Journal of chemical information and modeling, 2012-01, Vol.52 (1), p.233-242

2012

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A Novel Subshape Molecular Descriptor

Journal of Chemical Information and Computer Sciences, 2003-09, Vol.43 (5), p.1623-1635

2003

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A Novel Shape-Feature Based Approach to Virtual Library Screening

Journal of Chemical Information and Computer Sciences, 2002-09, Vol.42 (5), p.1230-1240

2002

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Coupling structure-based design with combinatorial chemistry: application of active site derived pharmacophores with informative library design

Journal of molecular graphics & modelling, 2002-06, Vol.20 (6), p.469-477

2002

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F lex S: A Method for Fast Flexible Ligand Superposition

Journal of medicinal chemistry, 1998-11, Vol.41 (23), p.4502-4520

1998

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Using Ensembles to Classify Compounds for Drug Discovery

Journal of Chemical Information and Computer Sciences, 2003-11, Vol.43 (6), p.2163-2169

2003

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Algorithmic Engines in Virtual Screening

Chemoinformatics in Drug Discovery, 2005, p.59-115

2005

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Using Ensembles to Classify Compounds for Drug Discovery

ChemInform, 2004-02, Vol.35 (6), p.no-no

2004

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Active Learning with Support Vector Machines in the Drug Discovery Process

ChemInform, 2003-06, Vol.34 (22), p.no-no

2003

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The Characteristics of 50 Hospitalized COVID-19 Patients With and Without ARDS

Deutsches Ärzteblatt international, 2020-04, Vol.117 (16), p.271-278

2020

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Digitale Transformation des Gesundheitswesens – eine Delphi-Studie der Arbeitsgruppen Digital Health und Validierung und Linkage von Sekundärdaten des Deutschen Netzwerk Versorgungsforschung (DNVF)

Gesundheitswesen (Bundesverband der Ärzte des Öffentlichen Gesundheitsdienstes (Germany)), 2022-07, Vol.84 (7), p.581-596

2022

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An Innovative Telemedical Network to Improve Infectious Disease Management in Critically Ill Patients and Outpatients (TELnet@NRW): Stepped-Wedge Cluster Randomized Controlled Trial

Journal of medical Internet research, 2022-03, Vol.24 (3), p.e34098-e34098

2022

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Infektionskrankheiten in der Notaufnahme: Masern, Windpocken und Co

Notaufnahme up2date, 2021-01, Vol.3 (1), p.83-101

2021

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Fire hazard modulation by long-term dynamics in land cover and dominant forest type in eastern and central Europe

Biogeosciences, 2020-03, Vol.17 (5), p.1213-1230

2020

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Chemical space docking enables large-scale structure-based virtual screening to discover ROCK1 kinase inhibitors

SAR by Space: Enriching Hit Sets from the Chemical Space

Similarity Searching and Scaffold Hopping in Synthetically Accessible Combinatorial Chemistry Spaces

Comparison of Large Chemical Spaces

Small molecule superposition: A comprehensive overview on pose scoring of the latest methods

Novel technologies for virtual screening

FlexS: A Method for Fast Flexible Ligand Superposition

The FlexX database docking environment--rational extraction of receptor based pharmacophores

Accessing Open PHACTS: interactive exploration of compounds and targets from the semantic web

Active Learning with Support Vector Machines in the Drug Discovery Process

The Internet as Scientific Knowledge Base: Navigating the Chem-Bio Space

Discovery of Novel Histamine H4 and Serotonin Transporter Ligands Using the Topological Feature Tree Descriptor

A Novel Subshape Molecular Descriptor

A Novel Shape-Feature Based Approach to Virtual Library Screening

Coupling structure-based design with combinatorial chemistry: application of active site derived pharmacophores with informative library design

F lex S: A Method for Fast Flexible Ligand Superposition

Using Ensembles to Classify Compounds for Drug Discovery

Algorithmic Engines in Virtual Screening

Using Ensembles to Classify Compounds for Drug Discovery

Active Learning with Support Vector Machines in the Drug Discovery Process

The Characteristics of 50 Hospitalized COVID-19 Patients With and Without ARDS

Digitale Transformation des Gesundheitswesens – eine Delphi-Studie der Arbeitsgruppen Digital Health und Validierung und Linkage von Sekundärdaten des Deutschen Netzwerk Versorgungsforschung (DNVF)

An Innovative Telemedical Network to Improve Infectious Disease Management in Critically Ill Patients and Outpatients (TELnet@NRW): Stepped-Wedge Cluster Randomized Controlled Trial

Infektionskrankheiten in der Notaufnahme: Masern, Windpocken und Co

Fire hazard modulation by long-term dynamics in land cover and dominant forest type in eastern and central Europe

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