, Chemicals Abstracts Service
A short review of chemical reaction database systems, computer-aided synthesis design, reaction prediction and synthetic feasibility, Mol Inform, vol.33, issue.6-7, pp.469-476, 2014. ,
Computer-assisted synthetic planning: the end of the beginning, Angew Chem Int Ed Engl, vol.55, issue.20, pp.5904-5937, 2016. ,
Future de novo drug design, Mol Inform, vol.33, issue.6-7, pp.397-402, 2014. ,
PathPred: an enzyme-catalyzed metabolic pathway prediction server, Nucleic Acids Res, vol.38, pp.138-143, 2010. ,
MINEs: open access databases of computationally predicted enzyme promiscuity products for untargeted metabolomics, J Cheminform, vol.7, p.44, 2015. ,
XTMS: pathway design in an eXTended metabolic space, Nucleic Acids Res, vol.42, pp.389-394, 2014. ,
URL : https://hal.archives-ouvertes.fr/hal-01608645
ATLAS of biochemistry: a repository of all possible biochemical reactions for synthetic biology and metabolic engineering studies, ACS Synth Biol, vol.5, issue.10, pp.1155-1166, 2016. ,
Metabolic engineering of Escherichia coli for direct production of 1,4-butanediol, Nat Chem Biol, vol.7, issue.7, pp.445-452, 2011. ,
Combining chemoinformatics with bioinformatics: in silico prediction of bacterial flavor-forming pathways by a chemical systems biology approach "reverse pathway engineering, PLoS ONE, vol.9, issue.1, p.84769, 2014. ,
MetaNetX/MNXref-reconciliation of metabolites and biochemical reactions to bring together genome-scale metabolic networks, Nucleic Acids Res, vol.44, issue.D1, pp.523-526, 2016. ,
Computer-assisted solution of chemical problems-the historical development and the present state of the art of a new discipline of chemistry, Angew Chem Int Ed Engl, vol.32, issue.2, pp.164-189, 1993. ,
A retrosynthetic biology approach to metabolic pathway design for therapeutic production, BMC Syst Biol, vol.5, p.122, 2011. ,
Design of computational retrobiosynthesis tools for the design of de novo synthetic pathways, Curr Opin Chem Biol, vol.28, pp.99-104, 2015. ,
Reaction network generation, Handbook of chemoinformatics algorithms, 2010. ,
RetroPath2.0: A retrosynthesis workflow for metabolic engineers, Metab Eng, 2017. ,
(eds) Data analysis, machine learning and applications. Studies in classification, data analysis, and knowledge organization, pp.319-326, 2008. ,
RDKit: open-source cheminformatics, vol.2, 2016. ,
De novo fragment design for drug discovery and chemical biology, Angew Chem Int Ed Engl, vol.54, issue.50, pp.15079-15083, 2015. ,
Semisupervised Gaussian process for automated enzyme search, ACS Synth Biol, vol.5, issue.6, pp.518-528, 2016. ,
Validation of RetroPath, a computeraided design tool for metabolic pathway engineering, Biotechnol J, vol.9, issue.11, pp.1446-1457, 2014. ,
pyOpenMS: a python-based interface to the OpenMS mass-spectrometry algorithm library, Proteomics, vol.14, issue.1, pp.74-77, 2014. ,
Faster algorithms for isomer network generation, J Chem Inf Model, vol.56, issue.12, pp.2310-2319, 2016. ,
OMG: open molecule generator, J Cheminform, vol.4, issue.1, p.21, 2012. ,
PMG: multi-core metabolite identification. Electron, Notes Theor Comput Sci, vol.299, pp.53-60, 2013. ,
URL : https://hal.archives-ouvertes.fr/hal-01601690
Isomorph-free exhaustive generation, J Algorithm, vol.26, pp.306-324, 1998. ,
VSPrep: a general KNIME workflow for the Preparation of molecules for virtual screening, Mol Inf, vol.36, pp.1-11, 2017. ,
Enumeration of 166 billion organic small molecules in the chemical universe database GDB-17, J Chem Inf Model, vol.52, issue.11, pp.2864-2875, 2012. ,
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Similarity-based virtual screening using 2D fingerprints, Drug Discov Today, vol.11, pp.1046-1053, 2006. ,
Reoptimization of MDL keys for use in drug discovery, J Chem Inf Comput Sci, vol.42, issue.6, pp.1273-1280, 2002. ,
Designing novel polymers with targeted properties using the signature molecular descriptor, J Chem Inf Model, vol.46, issue.2, pp.826-835, 2006. ,
Polymer properties, Polymer blends and composites: chemistry and technology, 2017. ,
Engineering design with polymers and composites, vol.30, 2011. ,
The signature molecular descriptor. 3. inverse-quantitative structure-activity relationship of ICAM-1 inhibitory peptides, J Mol Graph Model, vol.22, issue.4, pp.263-273, 2004. ,
Lattice enumeration for inverse molecular design using the signature descriptor, J Chem Inf Model, vol.52, issue.7, pp.1787-1797, 2012. ,
Search for novel aminoglycosides by combining fragment-based virtual screening and 3D-QSAR scoring, J Chem Inf Model, vol.49, issue.2, pp.390-400, 2009. ,
De novo design of drug-like molecules by a fragment-based molecular evolutionary approach, J Chem Inf Model, vol.54, issue.1, pp.49-56, 2014. ,
HMDB 3.0-the human metabolome database in 2013, Nucleic Acids Res, vol.41, pp.801-807, 2013. ,
Discovery and analysis of novel metabolic pathways for the biosynthesis of industrial chemicals: 3-hydroxypropanoate, Biotechnol Bioeng, vol.106, issue.3, pp.462-473, 2010. ,
A comprehensive genome-scale reconstruction of Escherichia coli metabolism-2011, Mol Syst Biol, vol.7, p.535, 2011. ,
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DynaMet: a fully automated pipeline for dynamic LC-MS data, Anal Chem, vol.87, pp.9679-9686, 2015. ,
Reaction Decoder Tool (RDT): extracting features from chemical reactions, Bioinformatics, vol.32, issue.13, pp.2065-2066, 2016. ,
, Accessed, vol.28, 2017.
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Developing a methodology for an inverse quantitative structure-activity relationship using the signature molecular descriptor, J Mol Graph Model, vol.20, issue.6, pp.429-438, 2002. ,
Chemical space travel, ChemMed-Chem, vol.2, issue.5, pp.636-640, 2007. ,
Natural product-like virtual libraries: recursive atom-based enumeration, J Chem Inf Model, vol.51, issue.3, pp.541-557, 2011. ,
Molpher: a software framework for systematic chemical space exploration, J Cheminform, vol.6, issue.1, p.7, 2014. ,
Stochastic voyages into uncharted chemical space produce a representative library of all possible drug-like compounds, J Am Chem Soc, vol.135, pp.7296-7303, 2013. ,