3E Company Inc. (MSDS
software) US |
A |
Accelrys- Molecular
modeling, simulation, and informatics software for life and material
sciences -- http://www.accelrys.com/ |
ACD/Labs - Advanced
Chemistry Development Inc. CA |
Acorn NMR US |
ACS PUBLICATIONS, CAS AND STN |
Adept Scientific UK |
Adun - Biomolecular
Simulator. The environment for developing new algorithms in
molecular simulations (distributed under GPL Licence). http://diana.imim.es/Adun |
Advanced Algorithms
for Parallel Molecular Dynamics: The program PMD -- http://tincan.bioc.columbia.edu/Lab/pmd/ |
Advanced American
Biotechnology US |
ADVANCED CHEMISTRY DEVELOPMENT (ACD/LABS) |
Agranova UK |
AHSystems Group -- Chemistry and Physics
software reseller -- http://www.ahsystem.com/ |
AKTS CH |
Albany Molecular
Research Inc. US |
AlChemie Software NL |
ALOGPS, CLOGP, KOWWIN
,XLOGP, IA_LOGP -- logP and logS calculator on the Internet--http://www.vcclab.org/lab/alogps |
AM Technologies US |
AMBER -- Molecular
Dynamics Program -- http://www.amber.ucsf.edu/amber/amber.html |
AMSOL -- semiempirical quantum chemistry
program (gas phase and solvation). http://amsol.chem.umn.edu and
http://www.makolab.com/amsol. |
Amsterdam Density
Functional (ADF) NL |
APBS: Adaptive
Poisson-Boltzmann Solver -- Software for evaluating the
electrostatic properties of nanoscale biomolecular systems --
http://agave.wustl.edu/apbs/ |
Arbeitskreis Computer
im Chemieunterricht (AK) DE |
ARGENTA DISCOVERY |
ArgusLab 3.0 --
Molecular Modeling Software -- http://www.planaria-software.com |
Artificial Life
software -- http://alife.santafe.edu/alife/software/ |
Aston Scientific Ltd.
UK |
AUREUS PHARMA |
AUTODOCK: http://www.scripps.edu/pub/olson-web/dock/autodock/ |
Automatic Format
conversion of Molecular Structure Files by Corina --
http://www2.ccc.uni-erlangen.de |
B |
Babel-- Program
designed to interconvert a number of file formats used in molecular
modeling -- http://www.eyesopen.com/babel.html |
Babel, CLOGP,
KOWWIN,XLOGP, IA_LOGP http://www.vcclab.org/lab/babel |
Backbone-dependent
rotamer library by Roland Dunbrack -- predicting sidechain
conformations --Http://www.fccc.edu/research/labs/dunbrack/index.html |
Basis Set library for
ab initio programs -- http://www.emsl.pnl.gov:2080/forms/basisform.html |
Bio Online --
Biopharm Industry Info and Online Store for Life Sci Software --
http://www.bio.com/ |
BioByte Corp. US |
BIOMED CENTRAL |
BIO-RAD LABORATORIES, INFORMATICS DIVISION |
BioRad Sadtler US |
Bioreason US |
BioSolveIT --
Software solutions for structure and ligand-based molecular design
-- http://www.biosolveit.de |
BIOSYM Software
manuals on line -- http://www-bio.unizh.ch/home.html |
BIOTAGE |
BIOWISDOM |
Bitwixt Software
Systems LLC US |
C |
C++ Library of
Genetic Algorithm Components -- http://lancet.mit.edu/ga/ |
Cambridge Analytical
Derivatives Packages (CADPAC) -- http://www.ch.cam.ac.uk/CUCL/theo/theo.html |
CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE (CCDC) |
Cambridge Scientific
Abstracts US |
Cambridge Software UK |
CAMBRIDGESOFT CORPORATION |
Camo ASA
(Multivariate Analysis) NO |
Catalog of Molecular
Graphics Packages -- http://www.catalytica-inc.com/camd/ |
CEREP |
CHAM (Fluid dynamics)
UK |
Character tables for
chemically important point groups -- http://www-theory.mpip-mainz.mpg.de/~gelessus/group.html |
CHARMm Manuals on
line -- http://www.ki.si/charmm/charmm.html |
Chem Sources
(Database Co.) US |
Chem1Ware Ltd. CA |
Chem2Pac BR |
ChemAxon HU |
CHEMBRIDGE |
ChemBuddy PL |
ChemDBsoft US |
Chemdex Co. (Chemical
database / sales) US |
CHEMDIV |
Chemical Computing
Group Inc. CA |
Chemical Computing Group Inc. http://www.chemcomp.com
-- A leading provider of computational applications aimed at drug
discovery |
Chemical Concepts
(Wiley-VCH subsidiary) DE |
Chemical Kinetics
Simulator (CKS) |
Chemical Markup Language -- http://www.xml-cml.org/
http://cml.sourceforge.net |
ChemInform
Saint-Petersburg (CISP) Ltd. RU |
ChemInnovation
Software Inc. US |
CHEMISTRY CENTRAL |
Chemistry Software
and Information Resources (CSIR) -- http://www.csir.org/index.html |
Chemistry Software
and Information Resources (CSIR) US |
Chemistry Software
'dot' Com UK |
CHEMIX (Scandinavian
Chemistry Software) NO |
Chemkey Search @
Heterodata Inc. / Emory US |
CHEMNAVIGATOR |
ChemNavigator Inc. US |
Chemos Software UK |
ChemPen 3D Molecular
Structure Builder US |
Chemsoft Ltd. UK |
ChemSW Inc. US |
ChemSymphony US |
ChemTK -- a
cheminformatics toolkit for Windows -- http://www.chemtk.com |
Chemware
(Educational) NZ |
Chemware (LIMS) US |
Cherwell Scientific
UK |
Chimera -- package
for molecular modeling: atom-type identification, association of
structures with sequence alignments, and interactive contouring of
volume data (for example, electron density or electrostatic
potential). Results from several molecular dynamics programs and
from DOCK can be viewed and analyzed. Free for academia. -- http://www.cgl.ucsf.edu/chimera/ |
Chrom Perfect
(Justice Laboratory Software) US |
CIDRUX PHARMINFORMATICS |
CleoSci US |
CLIFF -- is a
powerful program which provides a series of functionality, which
goes beyond a simple conversion tool: -- http://www.mol-net.de/ |
Cognitive Solutions
Ltd. UK |
CoHort Software US |
COLLABORATIVE DRUG DISCOVERY |
CompuChem -- http://www.compuchem.com/ |
CompuChem DE |
COMPUDRUG |
CompuDrug US |
Computational Science
and Engineering Online -- ( http://cse-online.net ) - An innovative
web-based Grid-enabled environment for molecular modeling and
simulation |
Computer Animation
Adds new dimensions to chemistry fundamentals -- http://bond.caltech.edu/index.html |
CROSSREF |
Crystal Impact DE |
Crystal Structure
Design AS NO |
CrystalSoft Corp. AU |
CTI for Chemistry @
Liverpool UK |
Cubic Science US |
CWM Global Search |
CYPROTEX |
D |
DALI: Comparison of
protein structures in 3D -- http://www.sander.embl-heidelberg.de/ |
DataApex Ltd.
(Chromatography software) CZ |
DataWeld Inc.
(Chemical asset tracking) US |
DAYLIGHT CHEMICAL INFORMATION SYSTEMS |
DeMon2002 Binary demo
for DFT and more -- http://www.deMon-software.com/public_html/demo.html |
DeskTop Laboratories
Inc. US |
DialogChem UK |
DIGITAL CHEMISTRY |
Digital Chemistry
Company UK |
DiscoveryGate -
Online access to integrated primary literature, secondary databases,
and authoritative reference works http://www.discoverygate.com |
Donley Technology (MSDS/Publishing)
US |
DOTMATICSL |
Dragon--able to
calculate 1481 molecular descriptors, it has a nice interface and
runs on Windows PC's -- http://www.disat.unimib.it/chm/Dragon.htm |
DSMM: a Database of
Simulated Molecular Motions-- http://projects.villa-bosch.de/mcm/database/dsmm |
Dundee Scientific UK |
Dyadem International
Ltd. (HAZOP, PHA, FMEA and RMP) CA |
E |
EduSoft LC US |
EIDOGEN-SERTANTY |
ELSEVIER |
ELSEVIER MDL |
Symyx (MDL) -
scientific content, informatics framework and workflow applications
that accelerate successful life sciences R&D by improving the speed
and quality of scientists' decision making -- http://www.mdl.com |
Environmental Data
Services Ltd. (ENDS) UK |
Equbits LLC. US |
Erithacus Software
Ltd. UK |
Expertsoft GmbH CH |
F |
Falcon Software US |
FDM Fiveash Data
Management Inc. (Spectral Databases) US |
FIZ CHEMIE BERLIN |
FIZ KARLSRUHE |
FIZ Karlsruhe
(Database Access) DE |
FlexX -- Fast
Flexible Docking Software http://www.biosolveit.de/flexx |
Force Field Explorer
-- http://dasher.wustl.edu/ffe/ |
FORTRAN-90 Tutorial -- http://www.cs.utk.edu/~london/MPPopt/additional.html
http://www.cs.mtu.edu/~shene/COURSES/cs201/NOTES/fortran.html ttp://www.colorado.edu/ITS/docs/scientific/fortran/f90/tutorial/ |
French Creek Software
US |
FUJITSU |
G |
G&P Engineering
Software US |
G_covar in gromacs
suite(version 3.0): Calculates and diagonalizes the (mass-weighted)
covariance matrix -- http://www.gromacs.org/documentation/reference_3.0/online/g_covar.html |
Galactic Industries
(Instrument software) US |
GALAPAGOS |
GAMESS ab initio program,
and information on http://www.msg.ameslab.gov/ -- http://www.msg.ameslab.gov/GAMESS/GAMESS.html |
GAMESS Users List --
http://mineral.umd.edu/gamess-users/ |
Gaussian Inc. --
http://www.gaussian.com |
Genetics Computer
Group (Now part of Accelrys Inc.) US |
gNMR for NMR
simulation -- http://www.cherwell.com/ProdHome/gnmrhome.html |
gOpenMol -- http://laaksonen.csc.fi/gopenmol/ |
Grace5.1.5: A WYSIWYG
2D plotting tool for the X Window System and M*tif ---
http://plasma-gate.weizmann.ac.il/Grace/ |
GraphPad Software
Inc. US |
GRID, Re_View
programs cor Molecular Modeling -- http://www.brunel.ac.uk/depts/chem/ch241s/re_view/re_view.htm |
Guide to Available
Mathematical Software (GAMS) -- http://gams.nist.gov/ |
GUM Workbench DK |
Gussian Inc. US |
H |
Hampden Data Services
Ltd. UK |
H-bonds: packages that display H-bons and
more |
hostDesigner @ PNL US |
HSC Chemistry @
Outokumpu Research FI |
Hypercube Inc. CA |
I |
ICD GmbH (LIMS) DE |
ID Business Solutions
(Chemical Data management software) UK |
IDBS |
ImageWave Corp. US |
INFOCHEM |
InfoCoatings SA CH |
Infometrix US |
INFORSENSE |
Ingensis Ltd. UK |
INPHARMATICA |
Interprobe Chemical
Services UK |
INTUTE |
IO INFORMATICS |
ItemTracker UK |
J |
Java -- New Web browser which can even support
http://java.sun.com/applets/applets/ChemicalModels/index.html
Chemistry once installed. -- http://java.sun.com/ |
JCAMP-DX file reader
(Dept. Chemistry UWI, Jamaica -- http://wwwchem.uwimona.edu.jm:1104/index.html |
Jmol -- A free open
source molecule viewer http://jmol.sourceforge.net/ |
JOELib -- An open
source computational chemistry package written in Java http://joelib.sourceforge.net/ |
JOHN WILEY & SONS |
K |
Khem Products Inc. US |
Kidger Optics UK |
Kimberlyte Inc. US |
Kinetic Technologies
RU |
KNOVEL CORPORATION |
Kombyonyx.com UK |
L |
LabControl GmbH DE |
LabSystems US |
LABTECH US |
LABTrack US |
Labtronics Inc. US |
LabWare (LIMS) US |
LabWorldSoft DE |
Lammps--is a
classical molecular dynamics (MD) code created for simulating
molecular and atomic systems such as proteins in solution,
liquid-crystals, polymers, zeolites, or simple Lenard-Jonesium --
http://www.cs.sandia.gov/~sjplimp/lammps.html |
L-Chem US |
LCI Publisher DE |
LEADSCOPE |
Lexi-Comp Inc. US |
LEXIS-NEXIS
(Information service) US |
LHASA LIMITED |
Limathon Ltd.
(Analytical Database Systems) UK |
Linux Chemistry
Software -- http://chpc06.ch.unito.it/chem_linux.html |
Linux Scientific
Software -- http://www.redbrick.dcu.ie/~noel/linux4chemistry/ |
LSD program --
searches the molecular structures hat are compatible with NMR
spectroscopic data. http://www.univ-reims.fr/Labos/UPRESA6013/GNOSIE/LSD/ |
M |
m2 Solutions LLC US |
MacroModel mailing
list -- http://www.cc.columbia.edu/cu/chemistry/mmod/mmod.html |
Mark Gordon's
Research Group. There is also PC GAMES:
http://phys069b-2.chem.msu.ru/gran/gamess/. |
Marvin |
MathCad US |
Mathtrek Systems US |
MCH Multimedia CA |
McIntosh Analytical
Systems US |
MDL Information
Systems US (MDL is obsolete; it is now Accelrys) |
MDL QSAR -
Comprehensive QSAR modeling system -- http://www.mdl.com/products/predictive/qsar/index.jsp |
MDL Sculpt -- 3D
structural visualization and analysis http://www.mdl.com/products/predictive/sculpt/index.jsp |
MicroSimulations --
http://www.microsimulations.com/ |
MicroSimulations US |
MINER3D |
MIPSIM: is a
computational system for the automatic exploration of biomolecular
similarities on the basis of molecular interaction potentials --
http://www1.imim.es/modeling/mipsim/index.html/ |
Model Science
Software Inc. US |
Mol2Mol 5.4: molecule
file conversion,manipulation and utility program -- http://web.interware.hu/frenzy/mol2mol/index.html |
Molcas SE |
MOLDEN: http://www.caos.kun.nl/~schaft/molden/CopyRight.html |
Molecular
Applications Group US |
Molecular Discovery
Ltd. UK/IT |
Molecular Informatics
Inc. (MII) US |
MOLECULAR NETWORKS |
Molecular Networks
GmbH DE |
Molecular Structure
Corporation US |
MOLEGRO |
Molexel-- an
interactive molecular graphics program to visualize molecular and
electronic structure data from a number of electronic structure
program outputs (Gaussian, Gamess, ADF...) as well as from XYZ and
PDB files -- http://www.cscs.ch/molekel/ |
Molfunction JP |
MOLINSPIRATION |
Molinspiration SK |
Molpro documentation
-- http://tcibm2.bham.ac.uk/molpro/molpro.html |
MOPAC: new features
of MOPAC 2002 and LinMOPAC2.0-- http://www.fqspl.com.pl/linmopac/default.html/\ |
MultiD Analyses AB SE |
MultiSimplex AB
(Experimental optimisation) SE |
N |
Naccess v2.0 - Atomic
solvent accessible areas -- http://www.biochem.ucl.ac.uk/~roman/naccess/naccess.html |
Negev Software
Industries (Rotem Industries subsidiary) IL |
NetLib -- Library of
Numerical Public Domain Software -- http://www.netlib.org/ |
NIST -- Guide to
Available Mathematical Software -- http://gams.nist.gov/ |
NLREG (Nonlinear
Statistical Regression) US |
Numerical Recipes
Home -- online version of "Numerical Recipes" -- http://www.nr.com/ |
NUTS (NMR processing
software) |
O |
OLI Systems US |
OPEN EYE SCIENTIFIC SOFTWARE |
Optive Research, Inc.
-- software products and services for molecular modeling, simulation
and research in pharmaceutical industry -- http://www.optive.com |
ORBITAL VIEWER for
Windows 2000-NT-XP -- http://www.voxeltime.com/Download/ |
Orbitron -- A gallery
of Orbitals on Internet -- http://www.shef.ac.uk/chemistry/orbitron/ |
OriginLab (Formerly
MicroCal) US |
ORTEP -- Plot program
-- http://www.ornl.gov/ortep/ortep.html |
OUTSELL |
Oxford Molecular (Now
part of Accelrys Inc.) UK |
P |
Packmol--Creates an
initial point for molecular dynamics simulations by packing
molecules with a specified minimum-atom distance--h |
PDBLib documentation,
a C++ macromolecular class library -- http://cuhhca.hhmi.columbia.edu/bourne.html |
Pedro's Biomolecular Research Tool, Database
relating Proteins Structures and Sequences PROCHECK program, its
source for the ftp://bsmcha1.biochem.ucl.ac.uk/pub/procheck/source3_3
VAX/VMS and the ftp://bsmcha1.biochem.ucl.ac.uk/pub/procheck/tar3_3
UNIX systems. -- http://www.public.iastate.edu/~pedro/rt_1.html |
PEOPLE |
PGPLOT -- Graphics
Subroutine Library -- http://astro.caltech.edu/~tjp/pgplot/ |
PHARMA ALGORITHMS |
Polar -- electrochemical simulation and data
analysis (http://www.electrochem.net, http://www.DrHuang.com). |
PrestoPlot Version
1.16 -- A freely available 2D plotting tool for Win32 Platforms --
http://lancelot.bio.cornell.edu/jason/presto.html |
Prospect 2--PROSPECT
is a threading-based protein structure prediction system--http://compbio.ornl.gov/structure/prospect2/ |
PROUS SCIENCE |
PyMOL-- Free and
unrestricted open-source molecular graphics system -- http://pymol.sourceforge.net/ |
Q |
Q-chem -- ab initio
and DFT molecular modeling package http://www.chemistry-software.com/qchem/qchem.htm |
Qmol and PrestoPlot--New
versions--http://www.mbg.cornell.edu/shalloway/shalloway.html |
QUANTUM PHARMACEUTICALS |
QUESTEL.ORBIT |
R |
RASMOL -- http://www.umass.edu/microbio/rasmol |
RESCENTRIS |
Research Information
Systems (Bibliographic) US |
RockWare Inc. US |
ROYAL SOCIETY OF CHEMISTRY (RSC) |
S |
Sage Informatics LLC
(ChemTK Lite) US |
Schrödinger Inc. US |
Schrodinger, Inc.'s
-- Computational CHemistry Software -- http://www.schrodinger.com/ |
Science Hypermedia
Inc. US |
ScienceServe
(Software Distributor) DE |
Scienomics -- http://www.scienomics.com.
Software for Materials R & D, modeling and simulation. |
Scientific Computing
& Modelling -- http://www.scm.com |
Scientific Computing
& Modelling NV (SCM) NL |
Scientific Software
Catalogue -- http://www.scitechint.com/ |
Scientific Software
Inc. (SSI) US |
Scientific Software
US |
SciLetter RU |
SciTech International
US |
SciVision US |
Scribner Associates
US |
Seascape --
computational science company offering software, research consulting
and software services -- http://www.seascapelearning.com |
Shape Software
(Atomic-structure display) UK |
Sierra Analytics
(Mass spec.) US |
SIGMA-ALDRICH |
SIMBIOSYS |
SimBioSys Inc. CA |
Simulated Annealing
or Adaptive Simulated Annealing, by Lester Ingber -- http://alumni.caltech.edu/~ingber/ |
Simulated
Biomolecular Systems Inc. (SimBioSys (TM)) http://www.simbiosys.ca:
Products for the pharmaceutical industry: - molecular modelling
toolkits: MoDeST(R), CheVi (R) - applications: Leo, Sprout Chemical
Informatics Software product for any chemist: - CLiDE - Chemical
Literature Data Extraction |
SIMULATIONS PLUS |
Simulations Plus US |
Sketch & Fetch --
Application of Java to search chem. databases -- http://www.sgi.com/ChemBio/Tripos/WebSketch/ |
Soft Imaging System
GmbH (Scientific Digital Image Analysis) DE |
SoftShell US |
Solomon Industries
Inc. US |
SOLUTIONS Software
Co. (MSDS) US |
Solva Software (MSDS)
UK |
Spectra Heap CZ |
Spectrum Research US |
Spot Software Archive
DE |
SPOTFIRE |
SPRINGER SCIENCE+BUSINESS MEDIA |
SPS: Simple Queueing
System -- https://sourceforge.net/projects/sqs/ |
SPSS Inc. (Formerly
Jandel) US |
SQS--is the Simple
Queueing System that allows jobs to be run in sequence on a single
machine -- https://sourceforge.net/projects/sqs/ |
StarLIMS US |
Statistical Solutions
Ltd. IE |
StatSoft Inc. US |
STC--This program is
a UNIX based program that can calculate binding energies using
sovent accessible surface area (ASA), and has been shown to be quite
precise in certain cases (nothing is good for ALL applications in
comp chem!). -- http://www.pence.ualberta.ca/ftp/stc/index.html |
STN Databases DE |
Sunicom Oy. FI |
Sunset Molecular Discovery, LLC --
http://sunsetmolecular.com/ -- WOMBAT-PK and WOMBAT:
Pharmacokinetics and BioActivity Databases;ChemGPS: Chemical Global
Positioning System |
Swiss PDF viewer--an
application that provides a user friendly interface allowing to
analyze several proteins at the same time --
http://www.expasy.org/spdbv/ |
SWISS-PDB VIEWER:
http://www.expasy.org/spdbv/ |
SWizard is a
user-friendly program (OS: MS Windows NT/2000/XP) for postprocessing
spectral data. A spectrum is calculated as a sum of Gaussian or/and
Lorentzian bands or the mixture of these functions please check
http://www.obbligato.com/software/swizard/ |
Symbolic Algebra
Package -- Maple -- http://129.97.140.58/ |
SYMYX TECHNOLOGIES |
Synergy
Software -- Terminal Emulators -- http://www.synergy.com/ |
Synoptics Imaging Systems and Solutions UK |
Syracuse
Research Co. US |
SysChem
Corp. Inc. US |
T |
TAYLOR & FRANCIS |
Taylor
Scheduling Software Inc. US |
Tcl/Tk
-- WWW resources for Tool Command Language -- http://www.sco.com/Technology/tcl/Tcl.html |
Technical Database Services US |
Telecation (LIMS) US |
TEMIS |
TGS -
Visual Concepts FR/US |
THE EDGE SOFTWARE CONSULTANCY |
The
Simtel.Net Chemistry Collection US |
TheopPrax Research DE |
THIEME |
Thistle
Publishing (MSDS) US |
THOMSON SCIENTIFIC |
Thru-Put
Systems Inc. (Chromatography software) US |
TINKER
Molecular Modeling Software -- http://dasher.wustl.edu/tinker/ |
Transient V2.52 -- A new reaction-diffusion equations solver --
http://transient.mkolar.org |
Trilogy
Environmental UK |
TRIPOS |
Tripos,
Inc. -- software products and services for compound research in
pharmaceutical, -- http://www.tripos.com biotechnological, and
related organizations worldwide |
U |
UK PUBMED CENTRAL |
Umetrics
AB SE |
UNICHEM
Home Page -- http://www.oxmol.com/prods/unichem/ |
UNIVIS-2000 -- Molecular Visualization Package from University of
Pune. Free for Academia. http://chem.unipune.ernet.in/univis.html |
Upstream
Solutions CH |
V |
VEGA |
VEGA1.4.3--program to convert, manage and visualize of 3D structures
for several platforms (Win32, Linux, Irix, AmigaOs). -- http://www.ddl.unimi.it/ |
Versal
Technologies US |
Virtual
Chemistry Inc. US |
Visual Data (www.visipoint.fi) |
VMD
Molecular Visualization Software -- http://www.ks.uiuc.edu/Research/vmd/ |
Vogel
Scientific Software Inc. US |
W |
W.S.
Ping Company (Electrochemical software) AU |
Wavefunction -- http://www.wavefun.com/ |
Wavefunction Inc. US |
WHATIF -
sequence analysis package -- http://www.sander.embl-heidelberg.de/whatif/ |
Windmill
Software Ltd. (Measurement and Control Software) UK |
WindowChem US |
WinTorg
AU |
Wolfram
Research Inc. US |
WOLTERS KLUWER HEALTH |
X |
Y |
Z |
Zumatrix
Inc. US |
|