MOSES
Molecular Structure Encoding System
MOSES is an innovative programming platform for handling and processing chemical information.
MOSES deals with chemical structures, reactions and data and provides facilities for descriptor
calculation, reaction generation, synthesis design, data analysis and database management. An
interface to the scripting language Python allows for an easy creation of own applications.
MOSES facilitates the management of
chemical data for computational chemists
and chemoinformaticians. Both chemical
structures and chemical reactions are
handled on an atomic level. This allows for
the calculation of a wide range of descriptors
and physicochemical properties, not only of
molecules, but also for atoms, bonds, entire
reactions or of reaction centers.
MOSES provides the full power of
Chemoinformatics both in a user-friendly way
with graphical applications such as SYLVIA,
isoCYP and ADRIANA.Code but also
giving the professional chemoinformatician
the ability to address and solve his or her own
challenges.
Key Features
Areas of Application
„ Molecular descriptor calculation; basis
for ADRIANA.Code
„ Drug design, e.g., lead identification and
optimization
„ Atom and bond descriptor calculation,
e.g., the original Gasteiger-Marsili charges
„ Property prediction, e.g., ADME/Tox
properties or QSAR/QSPR studies
„ Calculation of physicochemical
properties, e.g., logP, logS or pKa values
„ Prediction of chemical reactivity and
reaction classification
„ Full-, sub-structure and similarity search
„ Reaction generation and assessment
„ Prediction of synthetic accessibility
„ Includes backpropagation,
counterpropagation and Kohonen neural
networks
„ Analysis of the similarity and diversity of
combinatorial libraries
„ Management of chemical data bases
based on Oracle™
„ Simulation of 1H-NMR spectra
MOSES
Molecular Structure Encoding System
MOSES is based on new concepts in molecular structure and reaction representation that
follows reality more closely. Thus, MOSES allows for a finer modeling of biological activities,
chemical properties and chemical reactions.
MOSES represents chemical reactions in a
unique network structure that allows the
correct representation of complex biological
processes.
O
H2N
O
HO P OH
O
OOC
NH3
H2O
H2N
H3N H
OOC
N
NH2
H3N H
NH2
H
(1) urea cleavage
(2) amide attachment
O
(3) NH2 transfer
NH2
N
H3N H
NH2
O
OOC
O
O P O
O
H
OOC
(4) fumarate cleavage
COO
reactant
H3N H
NH2 COO
OOC
H3N H
N
H
N
H
product
COO
COO
solvent
OOC
MOSES represents chemical reactions in a
unique network structure that allows the
correct representation of complex biological
processes.
Technical Features
„ Support for GUI applications
„ Interface for integration into internal IT
environments and workflows based on
C++ or Python
„ Read and writes MOL, SDF, RDF, RXN,
SMILES and CTX files
„ Graphical output of structures as JPEG and
PNG files
System Requirements
MOSES is available for Linux (32 and 64 bit)
and MS Windows (2000, XP) platforms.
MOSES features a new representation of
organic molecules that correctly represents
resonance effects in chemical structures by
the notion of electron systems.
A well-defined interface for new calculation
modules allows the easy extension of
MOSES with new molecular descriptors by
user-supplied Python modules.
Reference
ƒ "MOSES – an extensive chemoinformatics platform“
http://www.molecular-networks.com/software/moses
ƒ A. Herwig, „Development of an Integrated Framework for
Chemoinformatics Applications“, Dissertation, Universität
Erlangen-Nürnberg, 2004.
ƒ T. Kleinöder, „Prediction of Properties of Organic Compounds
– Empirical Methods and Management of Property Data“,
Dissertation, Universität Erlangen-Nürnberg, 2005.
ƒ J. Marusczyk, „From π-Electron Systems to Properties –
Calculation of Physicochemical Descriptors Based on a New
Structure Representation“, Dissertation, Universität
Erlangen-Nürnberg, 2008.
Henkestrasse 91
91052 Erlangen
Germany
Phone: +49-9131-8156-68 Fax: +49-9131-8156-69
[email protected]
www.molecular-networks.com
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