DOGS: reaction-driven de novo design of bioactive compounds - Wikidata - awgldk - TriplyDB

DOGS: reaction-driven de novo design of bioactive compounds

DOGS: reaction-driven de novo design of bioactive compounds

http://www.wikidata.org/entity/Q28480868

about

De Novo Fragment Design for Drug Discovery and Chemical Biology BIGCHEM: Challenges and Opportunities for Big Data Analysis in Chemistry OOMMPPAA: a tool to aid directed synthesis by the combined analysis of activity and structural data.Significance estimation for sequence-based chemical similarity searching (PhAST) and application to AuroraA kinase inhibitors.Balancing novelty with confined chemical space in modern drug discovery.Fragment-Based De Novo Design Reveals a Small-Molecule Inhibitor of Helicobacter Pylori HtrA.Pharmacophore Alignment Search Tool (PhAST): Significance Assessment of Chemical Similarity.Identifying the macromolecular targets of de novo-designed chemical entities through self-organizing map consensus.The potential role of in silico approaches to identify novel bioactive molecules from natural resources.Future De Novo Drug Design.Towards the Next Generation of Computational Chemogenomics Tools.Molecular de-novo design through deep reinforcement learning.Steering target selectivity and potency by fragment-based de novo drug design.Drugs by numbers: reaction-driven de novo design of potent and selective anticancer leads.Is computer-assisted rescaffolding the future in lead generation?Multi-objective molecular de novo design by adaptive fragment prioritization.Harnessing the potential of natural products in drug discovery from a cheminformatics vantage point.A Pareto Algorithm for Efficient De Novo Design of Multi-functional Molecules.Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks.Ring system-based chemical graph generation for de novo molecular design.Applicability Domains and Consistent Structure Generation.Chemical Space Expansion of Bromodomain Ligands Guided by in Silico Virtual Couplings (AutoCouple).Preclinical evaluation and molecular docking of 1,3-benzodioxole propargyl ether derivatives as novel inhibitor for combating the histone deacetylase enzyme in cancer.Exploring G Protein-Coupled Receptors (GPCRs) Ligand Space via Cheminformatics Approaches: Impact on Rational Drug Design.A poised fragment library enables rapid synthetic expansion yielding the first reported inhibitors of PHIP(2), an atypical bromodomain† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c5sc03115j.IADE: a system for intelligent automatic design of bioisosteric analogs Scaffold hopping from synthetic RXR modulators by virtual screening and design

P2860

Q27702495-1C9C9ACD-4CEE-48EC-8054-28AC46F2A608 Q28591396-1BACE63F-D9B3-4FE3-AEC5-41868FFC1318 Q30854428-5CA9BC9F-0B65-43B9-B28C-6ED930206397 Q34454041-AC73150B-4615-4CF2-B50B-73E9BF777D04 Q35071339-ADC13B34-4AC1-42A0-AA77-35AEA4C2A9FB Q35662083-CA6DEC9E-CEBD-4BD7-B5C9-7F54D65AE4DF Q36092217-1E331310-D4A6-456F-BE06-0FC5B7858D5C Q37659834-64B2EFD6-B83A-4B91-81AA-28A5BACE2413 Q38637348-3FCF4773-B833-419C-AC9C-758F65CB9E30 Q39184034-7A7521CE-FC52-4ACB-89DE-6D7B83243A70 Q39535940-3DA2F16B-3944-43A1-91B8-8726AACF0B16 Q42766915-AD22CF9B-CEF7-4EAA-B00D-EE6277580847 Q44053377-C860FFBC-3F66-4877-8FCB-2CBBC6E2F4A3 Q44095812-EA4F2D51-44D8-4982-887B-8878EF5FCE74 Q44460652-F9154FD6-EA16-4D1D-B024-65283B3D105C Q45957534-283E305A-D987-4B85-92E6-88453C5B3E5F Q47626065-EE4769D8-9139-4A9A-8F83-8D7EED7455A0 Q47995351-62C15BD1-1F29-44D2-920C-3F18D70C9D5D Q48024105-D8515396-6E75-470F-AF7B-F3663A04BC6F Q50627884-CE33D3AC-1C5F-4D45-9831-E43C2D7B8143 Q51028424-13DABEF4-E2E1-49EC-B7E2-8BA7ECDC737A Q52659146-E11619C2-32DF-4CFE-832E-5B07EA06294C Q52757724-A344F775-1755-4128-B4DB-92ABBBFF4DE0 Q53076714-75744D2B-F0C0-4B82-85D8-5B3BA494A762 Q55098311-0F4673DE-B03C-4B39-A654-DBACF0991AB8 Q56918926-F68554DC-6BB6-465F-91AA-CEB5A49628C7 Q58880988-5B23B585-1094-42D8-8F57-64A6BE5FDBDC

P2860

DOGS: reaction-driven de novo design of bioactive compounds

http://www.wikidata.org/entity/Q28480868

description

2012 nî lūn-bûn

@nan

2012 թուականին հրատարակուած գիտական յօդուած

@hyw

2012 թվականին հրատարակված գիտական հոդված

@hy

2012年の論文

@ja

2012年学术文章

@wuu

2012年学术文章

@zh-cn

2012年学术文章

@zh-hans

2012年学术文章

@zh-my

2012年学术文章

@zh-sg

2012年學術文章

@yue

name

DOGS: reaction-driven de novo design of bioactive compounds

@ast

DOGS: reaction-driven de novo design of bioactive compounds

@en

DOGS: reaction-driven de novo design of bioactive compounds

@nl

type

label

DOGS: reaction-driven de novo design of bioactive compounds

@ast

DOGS: reaction-driven de novo design of bioactive compounds

@en

DOGS: reaction-driven de novo design of bioactive compounds

@nl

prefLabel

DOGS: reaction-driven de novo design of bioactive compounds

@ast

DOGS: reaction-driven de novo design of bioactive compounds

@en

DOGS: reaction-driven de novo design of bioactive compounds

@nl

P1433

Q28480868-D5FE6D1B-E34C-4BF7-9C6B-1D58EBDB2CE2

P1476

Q28480868-AFA4F223-2566-47E9-A469-1A8AAA4FE99B

P2093

Q28480868-13B40558-3BCC-4407-812E-4D224A0469AA

Q28480868-52E5B2BB-D2B9-49CC-A77E-595FAE974A92

Q28480868-77C2693A-1C79-4747-9A1F-8377948A7765

Q28480868-A6C65665-6DF4-4AB8-BEB0-53C99519E315

Q28480868-E73E6878-9D7F-4752-841B-68555BF66815

Q28480868-FA5DB294-79AF-4D72-999C-C155A3D8DC6E

P2860

Q28480868-0FA53552-A9DE-46ED-AC13-444BC3D27B42

Q28480868-12578207-9D67-42A4-A229-0307BC47E341

Q28480868-126FD8C6-666B-4477-A6CD-01C141884E09

Q28480868-141315F0-0854-403C-9D10-9CF2A3C11AB9

Q28480868-19F33735-5BF4-4475-94C7-5699E683F77A

Q28480868-1CB8A5AC-8BA4-4D38-9CD3-B1B4D04B4BE7

Q28480868-24140442-35E3-402A-891B-6499FA1C4A8B

Q28480868-26E9BADF-653D-4977-8E1F-BBBC32B16E57

Q28480868-2F525545-2ECA-4604-B6C7-A3F29C8DD5EE

Q28480868-3B281581-CE68-4672-9CE0-1E350F7F10A5

P304

Q28480868-05A3E14B-E3D8-4FC0-9C37-711BEFB9E46E

P31

Q28480868-ADD61843-9010-433E-A7E4-3B87C3B4449A

P3181

Q28480868-7E738291-FFB7-4B65-82EB-034DECD060C2

P356

Q28480868-09E23A7F-C8CB-46B4-A0AA-96E0A99B6CAE

P407

Q28480868-F8FF7D63-4659-4603-9FE1-D116CDD9C931

P433

Q28480868-F578D672-C543-4B39-953E-7EAE4270CE04

P478

Q28480868-0194A39B-BC6E-4693-97F8-58E3C7F3F009

P50

Q28480868-122167D5-87BC-4A26-ABC0-40D81A8B315A

Q28480868-45CFD251-9510-484E-97BE-CDC1F14B61E6

Q28480868-512C1F34-283C-4B8C-8811-4A0A7E6260B5

P577

Q28480868-503A79B9-7815-496A-8DE8-60854E257268

P5875

Q28480868-39C9A074-DB60-4983-8F23-BA7F21B6D58A

P698

Q28480868-70818454-B445-4D66-B709-6EAD26364A41

P932

Q28480868-156608E5-0448-4EE5-BB15-9FAAB6A29598

P3181

P356

JOURNAL.PCBI.1002380

P1433

PLOS Computational Biology

P1476

DOGS: reaction-driven de novo design of bioactive compounds

@en

P2093

Felix Reisen

http://www.w3.org/2001/XMLSchema#string

Heiko Zettl

http://www.w3.org/2001/XMLSchema#string

Holger Stark

http://www.w3.org/2001/XMLSchema#string

Markus Hartenfeller

http://www.w3.org/2001/XMLSchema#string

Miriam Walter

http://www.w3.org/2001/XMLSchema#string

Sascha Weggen

http://www.w3.org/2001/XMLSchema#string

P2860

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

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

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

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

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

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

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

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

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

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

P304

e1002380

http://www.w3.org/2001/XMLSchema#string

P31

scholarly article

P3181

4265127

http://www.w3.org/2001/XMLSchema#string

P356

10.1371/JOURNAL.PCBI.1002380

http://www.w3.org/2001/XMLSchema#string

P407

P433

2

http://www.w3.org/2001/XMLSchema#string

P478

8

http://www.w3.org/2001/XMLSchema#string

P50

Ewgenij Proschak

Gisbert Schneider

P577

2012-01-01T00:00:00Z

http://www.w3.org/2001/XMLSchema#dateTime

P5875

221855986

http://www.w3.org/2001/XMLSchema#string

P698

22359493

http://www.w3.org/2001/XMLSchema#string

P932

3280956

http://www.w3.org/2001/XMLSchema#string