Available Software
Available Software
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DayCartTM is a software cartridge which offers
a range of operation on an Oracle database, such as complete
structure, similarity, and substructure search. The software
can be obtained from Daylight Chemical Information Systems,
Inc. (Mission Viejo CA); URL: http://www.daylight.com
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CACTVS is a chemical information system which
provides 2D and 3D complete structure, substructure, and similarity
search on plane files of structures. The software can be obtained
from Molecular Networks GmbH (Erlangen, Germany); URL: http://www.mol-net.de
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C@ROL is a web-based warehouse with possibilities
for full structure, substructure, and similarity search. The
software can be obtained from Molecular Networks GmbH (Erlangen,
Germany); URL: http://www.mol-net.de
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CORINA and CONCORD are 3D-builder programs
which can be obtained from Molecular Networks GmbH (Erlangen,
Germany) URL; URL: http://www.mol-net.de
- and from Tripos, Inc., St. Louis, MO, USA; URL: http://www.tripos.com
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TINKER
A molecular modeling and simulation package with various implemented
force field parameterizations. Free of charge for academic use.
Available for different platforms.
http://dasher.wustl.edu/tinker
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gOpenMol
Visualization and analysis of structure and dynamics simulation
results. Free of charge for academic use. Available for different
platforms. Imports TINKER results and accepts various file formats.
http://www.csc.fi/gopenmol/
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DYNAMO
A Fortran90 library for the simulation of molecular systems
using molecular mechanics (MM) and hybrid quantum mechanics
(QM)/MM potential energy functions
http://www.ibs.fr/ext/labos/LDM/projet6/
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CODESSA (calculation of a series of different
descriptors including quantum chemical descriptors); Semichem
Inc. - 7204 Mullen, Shawnee, KS 66216, USA: http://www.semichem.com
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CORINA (3D coordinates generator); J. Gasteiger,
Computer-Chemie-Centrum, University Erlangen-Nürnberg,
Nägelsbachstrasse 25, D-91052 Erlangen, Germany: http://www2.chemie.uni-erlangen.de/
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DRAGON (calculation of a broad range of descriptors
- topological, geometrical, WHIM, 3D-MoRSE descriptors, molecular
profiles, etc.); R. Todeschini, distributed by Talete srl, via
Pisani 13, 20124 Milano, Italy: http://www.disat.unimib.it/chm
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GALAXY; AM Technologies, 14785 Omicron Drive,
Texas Research Park, San Antonio, TX 78245, USA: http://www.am-tech.com
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GRID (calculation of the GRID empirical force
field at grid points); Peter Goodford, Molecular Discovery Ltd.,
West Way House, Elms Parade, Oxford OX2 9LL, UK: http://www.moldiscovery.com/
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Molinspiration (calculation of log P (fragment-based
method + correction factors), molecular polar surface area TPSA
(Ertl), "Rule of 5" (Lipinski), number of rotatable bonds, and
a drug-likeness index): http://www.molinspiration.com
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PETRA (calculation of physicochemical parameters);
Molecular Networks GmbH, Nägelsbachstrasse 25, D-91052
Erlangen, Germany: http://www.mol-net.de/
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Available Software
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