DOGS: reaction-driven de novo design of bioactive compounds (Q28480868)

6

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Matthias Rupp

object named as

Matthias Rupp

4

0 references

Gisbert Schneider

9

object named as

Gisbert Schneider

0 references

author name string

Markus Hartenfeller

1

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Heiko Zettl

2

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Miriam Walter

3

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Felix Reisen

5

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Sascha Weggen

7

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Holger Stark

PLOS Computational Biology

8

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language of work or name

English

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publication date

2012

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published in

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volume

8

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issue

2

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page(s)

e1002380

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copyright license

Creative Commons Attribution 4.0 International

start time

16 February 2012

1 reference

April 2022 Public Data File from Crossref

copyright status

copyrighted

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cites work

Recent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo- and Bioinformatics

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uses method in cited work

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Diverse compounds mimic Alzheimer disease-causing mutations by augmenting Abeta42 production

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ZINC--a free database of commercially available compounds for virtual screening

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The Chemistry Development Kit (CDK): an open-source Java library for Chemo- and Bioinformatics

19 March 2017

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19 March 2017

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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

2022

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A potent and selective histamine H4 receptor antagonist with anti-inflammatory properties

19 March 2017

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Bioisosteric Replacement and Scaffold Hopping in Lead Generation and Optimization

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De novo design: balancing novelty and confined chemical space

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Reaction-driven de novo design, synthesis and testing of potential type II kinase inhibitors.

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Alzheimer's disease: strategies for disease modification

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Piperazinyl pyrimidine derivatives as potent gamma-secretase modulators

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Histamine H3 and H4 receptors as novel drug targets.

29 September 2017

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FOG: Fragment Optimized Growth algorithm for the de novo generation of molecules occupying druglike chemical space

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High constitutive activity and a G-protein-independent high-affinity state of the human histamine H(4)-receptor.

29 September 2017

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Potential utility of histamine H3 receptor antagonist pharmacophore in antipsychotics

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Reaction-MQL: line notation for functional transformation

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Concept of combinatorial de novo design of drug-like molecules by particle swarm optimization

29 September 2017

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Recent developments in de novo design and scaffold hopping

29 September 2017

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Identification of 2-arylbenzimidazoles as potent human histamine H4 receptor ligands

29 September 2017

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Computer-based de novo design of drug-like molecules

29 September 2017

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Direct thrombin inhibitors: current status and future prospects

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De novo design of molecular architectures by evolutionary assembly of drug-derived building blocks

29 September 2017

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RECAP--retrosynthetic combinatorial analysis procedure: a powerful new technique for identifying privileged molecular fragments with useful applications in combinatorial chemistry

29 September 2017

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Lipophilicity in molecular modeling

29 September 2017

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From machine learning to natural product derivatives that selectively activate transcription factor PPARgamma

29 September 2017

1 reference

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New orally active serine protease inhibitors

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Effects of E-3123, a new protease inhibitor, on several protease activities and on experimental acute pancreatitis

2 June 2018

1 reference

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Kinetic study on the mechanism of inhibition of trypsin and trypsin-like enzymes by p-guanidinobenzoate ester

2 June 2018

1 reference

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Molecular complexity analysis of de novo designed ligands.

2 June 2018

1 reference

https://api.crossref.org/works/10.1371%2FJOURNAL.PCBI.1002380

Flux (1): a virtual synthesis scheme for fragment-based de novo design.

21 January 2018

1 reference

https://api.crossref.org/works/10.1371%2FJOURNAL.PCBI.1002380

Flux (2): comparison of molecular mutation and crossover operators for ligand-based de novo design.

21 January 2018

1 reference

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Strategic Pooling of Compounds for High-Throughput Screening

21 January 2018

1 reference

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Kernel approach to molecular similarity based on iterative graph similarity.

21 January 2018

1 reference

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Feature trees: a new molecular similarity measure based on tree matching.

21 January 2018

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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

21 January 2018

1 reference

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Partition coefficients and their uses

21 January 2018

1 reference

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Trypsin cleaves exclusively C-terminal to arginine and lysine residues

21 January 2018

1 reference

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Exploring the chemical space of gamma-secretase modulators.

21 January 2018

1 reference

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A subset of NSAIDs lower amyloidogenic Abeta42 independently of cyclooxygenase activity

21 January 2018

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Design, synthesis, and biological evaluation of a novel class of gamma-secretase modulators with PPARgamma activity

21 January 2018

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Fragment based design of new H4 receptor-ligands with anti-inflammatory properties in vivo

21 January 2018

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Homology model adjustment and ligand screening with a pseudoreceptor of the human histamine H4 receptor

21 January 2018

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2,4-Diaminopyrimidines as histamine H4 receptor ligands--Scaffold optimization and pharmacological characterization

21 January 2018

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In silico characterization of ligand binding modes in the human histamine H4 receptor and their impact on receptor activation

21 January 2018

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In-depth study of tripeptide-based alpha-ketoheterocycles as inhibitors of thrombin. Effective utilization of the S1' subsite and its implications to structure-based drug design

21 January 2018

1 reference

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Novel thrombin inhibitors incorporating non-basic partially saturated heterobicyclic P1-arginine mimetics

21 January 2018

1 reference

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SYNOPSIS: SYNthesize and OPtimize System in Silico

21 January 2018

1 reference

12 December 2020

Discovery of a novel, selective, and orally bioavailable class of thrombin inhibitors incorporating aminopyridyl moieties at the P1 position

1 reference

12 December 2020

The X-ray crystal structure of thrombin in complex with N alpha-2-naphthylsulfonyl-L-3-amidino-phenylalanyl-4-methylpiperidide: the beneficial effect of filling out an empty cavity

1 reference

12 December 2020

Virtual Screening for Bioactive Molecules by Evolutionary De Novo Design Special thanks to Neil R. Taylor for his help in preparation of the manuscript

1 reference

12 December 2020

10.1371/JOURNAL.PCBI.1002380

Identifiers

DOI

1 reference

Consolidated OpenCitations Corpus – April 2017

OpenCitations bibliographic resource ID

0 references

journals/ploscb/HartenfellerZWRRPWSS12

1 reference

DBLP Dataset 2021-01-02

OpenCitations bibliographic resource ID

28 January 2021

4265127

1 reference