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Confab - Systematic generation of diverse low-energy conformers

Confab - Systematic generation of diverse low-energy conformers

http://www.wikidata.org/entity/Q28741259

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Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on Open Babel: An open chemical toolbox BCL::Conf: small molecule conformational sampling using a knowledge based rotamer library A fast topological analysis algorithm for large-scale similarity evaluations of ligands and binding pockets Open source molecular modeling Small-molecule 3D structure prediction using open crystallography data FTMAP: extended protein mapping with user-selected probe molecules.Indole diketopiperazines from endophytic Chaetomium sp 88194 induce breast cancer cell apoptotic death.The FTMap family of web servers for determining and characterizing ligand-binding hot spots of proteins.Generation of crystal structures using known crystal structures as analogues.Development of a web-based platform for studying lithiation reactions in silico.Quantitative structure-property relationship modeling of Grätzel solar cell dyes.Efficient conformational ensemble generation of protein-bound peptides.Cytotoxic and Antibacterial Compounds from the Coral-Derived Fungus Aspergillus tritici SP2-8-1.Protein-ligand docking using FFT based sampling: D3R case study.Bioactive focus in conformational ensembles: a pluralistic approach.A program for automatically predicting supramolecular aggregates and its application to urea and porphin.New anti-inflammatory guaianes from the Atlantic hydrotherm-derived fungus Graphostroma sp. MCCC 3A00421.Chlorinated Azaphilone Pigments with Antimicrobial and Cytotoxic Activities Isolated from the Deep Sea Derived Fungus Chaetomium sp. NA-S01-R1.Conformational Sampling of Small Molecules With iCon: Performance Assessment in Comparison With OMEGA.Chrysoxanthones A⁻C, Three New Xanthone⁻Chromanone Heterdimers from Sponge-Associated HLS111 Treated with Histone Deacetylase Inhibitor Large-scale calculations of gas phase thermochemistry: Enthalpy of formation, standard entropy, and heat capacity Phenol Derivatives From the Sponge-Derived Fungus sp. SCSIO F46

P2860

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P2860

Confab - Systematic generation of diverse low-energy conformers

http://www.wikidata.org/entity/Q28741259

description

2011 nî lūn-bûn

@nan

2011 թուականի Մարտին հրատարակուած գիտական յօդուած

@hyw

2011 թվականի մարտին հրատարակված գիտական հոդված

@hy

2011年の論文

@ja

2011年論文

@yue

2011年論文

@zh-hant

2011年論文

@zh-hk

2011年論文

@zh-mo

2011年論文

@zh-tw

2011年论文

@wuu

name

Confab - Systematic generation of diverse low-energy conformers

@ast

Confab - Systematic generation of diverse low-energy conformers

@en

Confab - Systematic generation of diverse low-energy conformers

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type

label

Confab - Systematic generation of diverse low-energy conformers

@ast

Confab - Systematic generation of diverse low-energy conformers

@en

Confab - Systematic generation of diverse low-energy conformers

@nl

prefLabel

Confab - Systematic generation of diverse low-energy conformers

@ast

Confab - Systematic generation of diverse low-energy conformers

@en

Confab - Systematic generation of diverse low-energy conformers

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P1433

Journal of Cheminformatics

P1476

Confab - Systematic generation of diverse low-energy conformers

@en

P2093

Christopher J Flynn

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

P2860

Rapid calculation of RMSDs using a quaternion-based characteristic polynomial

Benchmarking sets for molecular docking

Conformer generation with OMEGA: algorithm and validation using high quality structures from the Protein Databank and Cambridge Structural Database.

DG-AMMOS: a new tool to generate 3d conformation of small molecules using distance geometry and automated molecular mechanics optimization for in silico screening

Assessment of conformational ensemble sizes necessary for specific resolutions of coverage of conformational space.

Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit.

MS-DOCK: accurate multiple conformation generator and rigid docking protocol for multi-step virtual ligand screening.

MED-3DMC: a new tool to generate 3D conformation ensembles of small molecules with a Monte Carlo sampling of the conformational space.

Frog2: Efficient 3D conformation ensemble generator for small compounds.

Impact of conformational flexibility on three-dimensional similarity searching using correlation vectors.

P2888

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8

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scholarly article

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10.1186/1758-2946-3-8

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1

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3

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Geoffrey R. Hutchison

Tim Vandermeersch

Anita R Maguire

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2011-03-16T00:00:00Z

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50408569

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1047919519

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21410983

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P932

3073927

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