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Journal of Cheminformatics

ISSN Print: 1758-2946

ISSN Online:

主页: http://www.jcheminf.com

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Chemical datuments as scientific enablers

Rzepa Henry S

PubChem3D: conformer ensemble accuracy

Kim Sunghwan,Bolton Evan E,Bryant Stephen H

Drug-likeness analysis of traditional Chinese medicines: 2. Characterization of scaffold architectures for drug-like compounds, non-drug-like compounds, and natural compounds from traditional Chinese medicines

Tian Sheng,Li Youyong,Wang Junmei,Xu Xiaojie

Modeling of non-additive mixture properties using the Online CHEmical database and Modeling environment (OCHEM)

Oprisiu Ioana,Novotarskyi Sergii,Tetko Igor V

New solvation free energy function comprising intermolecular solvation and intramolecular self-solvation terms

Choi Hwanho,Kang Hongsuk,Park Hwangseo

Blind trials of computer-assisted structure elucidation software

Arvin Moser, Mikhail E Elyashberg, Antony J Williams, Kirill A Blinov, Joseph C DiMartino

Improving integrative searching of systems chemical biology data using semantic annotation

Bin Chen, Ying Ding, David J Wild

Predicting the mechanism of phospholipidosis

Robert Lowe, Hamse Y Mussa, Florian Nigsch, Robert C Glen, John BO Mitchell

LICSS - a chemical spreadsheet in microsoft excel

Kevin R Lawson, Jonty Lawson

A physicochemical descriptor-based scoring scheme for effective and rapid filtering of kinase-like chemical space

Narender Singh, Hongmao Sun, Sidhartha Chaudhury, Mohamed AbdulHameed, Anders Wallqvist, Gregory Tawa

CheS-Mapper - Chemical Space Mapping and Visualization in 3D

Martin Gütlein, Andreas Karwath, Stefan Kramer

The Molecule Cloud - compact visualization of large collections of molecules

Peter Ertl, Bernhard Rohde

Building an R&D chemical registration system

Elyette Martin, Aurélien Monge, Jacques-Antoine Duret, Federico Gualandi, Manuel C Peitsch, Pavel Pospisil

Structure-based classification and ontology in chemistry

Janna Hastings, Despoina Magka, Colin Batchelor, Lian Duan, Robert Stevens, Marcus Ennis, Christoph Steinbeck

In-silico predictive mutagenicity model generation using supervised learning approaches

Abhik Seal, Anurag Passi, UC Abdul Jaleel, David J. Wild, OSDD Consortium

A chemical specialty semantic network for the Unified Medical Language System

C. Paul Morrey, Yehoshua Perl, Michael Halper, Ling Chen, Huanying Gu

Making SharePoint？ Chemically Aware？

Kartik Tallapragada, Joseph Chewning, David Kombo, Beverly Ludwick

Automated compound classification using a chemical ontology

Bobach Claudia,B？hme Timo,Laube Ulf,Püschel Anett

Mining collections of compounds with Screening Assistant 2

Guilloux Vincent,Arrault Alban,Colliandre Lionel,Bourg Stéphane

Simulating the drug discovery pipeline: a Monte Carlo approach

Yu Melvin J

Consistency of systematic chemical identifiers within and between small-molecule databases

Akhondi Saber A,Kors Jan A,Muresan Sorel

Drug-likeness analysis of traditional Chinese medicines: 1. property distributions of drug-like compounds, non-drug-like compounds and natural compounds from traditional Chinese medicines

Shen Mingyun,Tian Sheng,Li Youyong,Li Qian

Systematic benchmark of substructure search in molecular graphs - From Ullmann to VF2

Ehrlich Hans-Christian,Rarey Matthias

Effects of multiple conformers per compound upon 3-D similarity search and bioassay data analysis

Kim Sunghwan,Bolton Evan E,Bryant Stephen H

FragVLib a free database mining software for generating "Fragment-based Virtual Library" using pocket similarity search of ligand-receptor complexes

Khashan Raed

A rule-based algorithm for automatic bond type perception

Zhang Qian,Zhang Wei,Li Youyong,Wang Junmei

Voting-based consensus clustering for combining multiple clusterings of chemical structures

Saeed Faisal,Salim Naomie,Abdo Ammar

http://Mcule.com: a public web service for drug discovery

Kiss Robert,Sandor Mark,Szalai Ferenc A

Applied and implied semantics in crystallographic publishing

McMahon Brian

Template-based combinatorial enumeration of virtual compound libraries for lipids

Sud Manish,Fahy Eoin,Subramaniam Shankar

Review of “Statistical Modelling of Molecular Descriptors in QSAR/QSPR” by Matthias Dehmer, Kurt Varmuza, and Danail Bonchev

Balaban Alexandru T

HSQC spectral based similarity matching of compounds using nearest neighbours and a fast discrete genetic algorithm

Pierens Gregory K,Brossi Steven,Yang Zhengyi,Reutens David C

Semantic physical science

Murray-Rust Peter,Rzepa Henry S

InChI: a user’s perspective

Bachrach Steven M

InChIKey collision resistance: an experimental testing

Pletnev Igor,Erin Andrey,McNaught Alan,Blinov Kirill

InChI: connecting and navigating chemistry

Williams Antony J

USRCAT: real-time ultrafast shape recognition with pharmacophoric constraints

Schreyer Adrian M,Blundell Tom

Synergistic approach of structure-based and ligand-based drug design for the development of selective cannabinod receptor ligands

Günther Robert,Brust Peter

Computational analysis and predictive modeling of small molecule modulators of microRNA

Jamal Salma,Periwal Vinita,Consortium OpenSourceDrugDiscovery,Scaria Vinod

The semantics of Chemical Markup Language (CML) for computational chemistry : CompChem

Phadungsukanan Weerapong,Kraft Markus,Townsend Joe A,Murray-Rust Peter

OMG: Open Molecule Generator

Peironcely Julio E,Rojas-Chertó Miguel,Fichera Davide,Reijmers Theo

Fast rule-based bioactivity prediction using associative classification mining

Yu Pulan,Wild David J

Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI

O’Boyle Noel M

Avogadro: an advanced semantic chemical editor, visualization, and analysis platform

Hanwell Marcus D,Curtis Donald E,Lonie David C,Vandermeersch Tim

Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on

Noel M O'Boyle, Rajarshi Guha, Egon L Willighagen, Samuel E Adams, Jonathan Alvarsson, Jean-Claude Bradley, Igor V Filippov, Robert M Hanson, Marcus D Hanwell, Geoffrey R Hutchison, Craig A James, Nina Jeliazkova, Andrew SID Lang, Karol M Langner, David C Lonie, Daniel M Lowe, Jér？me Pansanel, Dmitry Pavlov, Ola Spjuth, Christoph Steinbeck, Adam L Tenderholt, Kevin J Theisen, Peter Murray-Rust

CMLLite: a design philosophy for CML

Joe A Townsend, Peter Murray-Rust

Mining chemical information from open patents

David M Jessop, Sam E Adams, Peter Murray-Rust

The semantics of Chemical Markup Language (CML): dictionaries and conventions

Peter Murray-Rust, Joe A Townsend, Sam E Adams, Weerapong Phadungsukanan, Jens Thomas

PubChem3D: Similar conformers

Evan E Bolton, Sunghwan Kim, Stephen H Bryant

Analysis of in vitro bioactivity data extracted from drug discovery literature and patents: Ranking 1654 human protein targets by assayed compounds and molecular scaffolds

Christopher Southan, Kiran Boppana, Sarma ARP Jagarlapudi, Sorel Muresan

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