相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Towards automation of chemical process route selection based on data mining
P. -M. Jacob et al.
GREEN CHEMISTRY (2017)
Overcoming barriers to green chemistry in the pharmaceutical industry - the Green Aspiration Level (TM) concept
F. Roschangar et al.
GREEN CHEMISTRY (2015)
Many InChIs and quite some feat
Wendy A. Warr
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2015)
A Short Review of Chemical Reaction Database Systems, Computer-Aided Synthesis Design, Reaction Prediction and Synthetic Feasibility
Wendy A. Warr
MOLECULAR INFORMATICS (2014)
KNIME-CDK: Workflow-driven cheminformatics
Stephan Beisken et al.
BMC BIOINFORMATICS (2013)
From data to analysis: linking NWChem and Avogadro with the syntax and semantics of Chemical Markup Language
Wibe A. de Jong et al.
JOURNAL OF CHEMINFORMATICS (2013)
International chemical identifier for reactions (RInChI)
Guenter Grethe et al.
JOURNAL OF CHEMINFORMATICS (2013)
InChI - the worldwide chemical structure identifier standard
Stephen Heller et al.
JOURNAL OF CHEMINFORMATICS (2013)
Parallel Optimization of Synthetic Pathways within the Network of Organic Chemistry
Mikolaj Kowalik et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2012)
Estimating chemical reactivity and cross-influence from collective chemical knowledge
Siowling Soh et al.
CHEMICAL SCIENCE (2012)
InChIKey collision resistance: an experimental testing
Igor Pletnev et al.
JOURNAL OF CHEMINFORMATICS (2012)
The semantics of Chemical Markup Language (CML) for computational chemistry: CompChem
Weerapong Phadungsukanan et al.
JOURNAL OF CHEMINFORMATICS (2012)
The semantics of Chemical Markup Language (CML): dictionaries and conventions
Peter Murray-Rust et al.
JOURNAL OF CHEMINFORMATICS (2011)
CML: Evolution and design
Peter Murray-Rust et al.
JOURNAL OF CHEMINFORMATICS (2011)
Chemoinformatics: a history
Peter Willett
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2011)
Representation of chemical structures
Wendy A. Warr
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2011)
Chemoinformatics-An Introduction for Computer Scientists
Nathan Brown
ACM COMPUTING SURVEYS (2009)
The 'wired' universe of organic chemistry
Bartosz A. Grzybowski et al.
NATURE CHEMISTRY (2009)
Global Green Chemistry Metrics Analysis Algorithm and Spreadsheets: Evaluation of the Material Efficiency Performances of Synthesis Plans for Oseltamivir Phosphate (Tamiflu) as a Test Case
John Andraos
ORGANIC PROCESS RESEARCH & DEVELOPMENT (2009)
Suzuki-Miyaura Coupling Reactions Using Phosphite Ligands
Mihee Jang et al.
SYNTHESIS-STUTTGART (2009)
Internet-based tools for communication and collaboration in chemistry
Antony J. Williams
DRUG DISCOVERY TODAY (2008)
From chemical documentation to chemoinformatics: 50 years of chemical information science
Peter Willett
JOURNAL OF INFORMATION SCIENCE (2008)
The E factor: fifteen years on
Roger A. Sheldon
GREEN CHEMISTRY (2007)
Chemoinformatics: a new field with a long tradition
J Gasteiger
ANALYTICAL AND BIOANALYTICAL CHEMISTRY (2006)
Selective oxidation of alcohols in a continuous multifunctional reactor: Ruthenium oxide catalysed oxidation of benzyl alcohol
DV Bavykin et al.
APPLIED CATALYSIS A-GENERAL (2005)
Enhancement of the chemical semantic web through the use of InChI identifiers
SJ Coles et al.
ORGANIC & BIOMOLECULAR CHEMISTRY (2005)
Architecture and evolution of organic chemistry
M Fialkowski et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2005)
Chemical database techniques in drug discovery
MA Miller
NATURE REVIEWS DRUG DISCOVERY (2002)