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Chemistry & Biochemistry: Software Suppliers

Subject guide for chemistry and biochemistry

About Software Suppliers

Chemical software suppliers create, sell and distribute programs useful to chemists for property prediction, storage and management of chemical data, computational chemistry and more.  Some provide free software of various kinds; many have useful free tutorials and help information their products.  This list is not comprehensive and does not constitute an endorsement of the manufacturers.  Be aware that many chemistry software programs, especially in computational chemistry and chemistry teaching, are created and distributed by universities and government laboratoires as well. Feel free to recommend additional listings to the author of this page.

Chemical Software Suppliers

  • Advanced Chemistry Development, Inc.(
    • Spectroscopy, chromatography, chemical naming, chemical drawing and databasing, property prediction
    • Sample products: 2D NMR Predictor, ADME Suite, ChemSketch, PhysChem Suite, SpecManager
    • Freeware: ACD ChemSketch (for personal and academic use)
  • BIO-RAD(
    • Spectral databases & software, ADMETox, metabolomics, chemometrics, chemical strucuture drawing, chemical information managment (Bio-Rad also manufactures many non-software products for chemistry and bioscience.)
    • Sample products: Know-It-All, ChemWindow, Pirouette
    • Freeware: chemistry-related clip art
  • Biovia(formerly Accelrys)(
    • Data analysis, bioscience modeling, materials modeling, cheminformatics
    • Includes the products of merged companies MDL and Symyx
    • Sample products: Discovery Studio, Materials Studio, Accord
    • Freeware: Accelrys Draw (no-fee version)
  • Cambridge Crystallographic Data Centre(
    • Crystallographic database and related software, protein-ligand docking software
    • Sample products: Cambridge Crystallographic Database, GOLD Suite, DASH
    • Freeware: Mercury (crystal structure visualization software), enCIFer (crystallographic data editing software)
  • ChemAxon(
    • Chemical structure building and visualization; property calculation and prediction; chemical database tools; chemical library analysis
    • Sample products: MarvinViewer, JChem Base, Name to Structure, Reactor, JKlustor
  • ChemInnovation Software Inc.(
    • Structure drawing, e-notebooks, DNA cloning, molecular modelling, reference management
    • Sample products: Chem 4-D, PowerRef, Sequence 4-D, ChemSite
  • Chemistry Blog (
  • Chemistry Software(
    • Molecular modelling, reaction modelling, chemical inventory
    • CISPro, ItemTracker, HyperChem, HSC Chemistry,
  • ChemSW(
    • Chemical inventory, chemical databases, molecular modelling, MS/GC
    • Sample products: Molecular Modelling Pro, ChemSite, MolSuite, Flavor, Fragrance and Odor Simulator
  • Conflex Corporation(
    • Searching molecular conformational space, conformational analysis and visualization
    • Sample products: CONFLEX, BARISTA
  • COSMOlogic GmbH & Co.(
    • computational chemistry, quantum chemistry, chemical engineering and thermodynamics
    • Sample products: Turbomole, COSMOtherm, COSMOfrag, COSMOconf
  • Daylight Chemical Information Systems, Inc.(
    • Cheminformatics databases and toolkits
    • Sample products: DayCart, THOR-Merlin,
  • Gaussian(
    • Computational chemistry
    • Sample products: Gaussian, GaussView
  • InfoChem GmbH(
    • Storage and handling of structure and reaction information; chemical databases
    • Sample products: ICCartridge, ICChemdesk, CLASSIFY, SPRESIweb
  • Integrated Chemistry Design (
    • Scientific software and consulting services for drug discovery and development.
    • Sample products: Chirus Draw for iPad; Chirus Sketch for iPhone and IPod Touch
  • Inte:ligand(
    • Pharmacophore discovery, virtual compound libraries
    • Sample products: LigandScout, ilib diverse
  • Metamolecular, LLC(
    • Web-based cheminformatics and structure drawing
    • Sample products: Chemcaster, ChemWriter
  • Millsian, Inc.(
    • Molecular modeling of diatomic, organic, organometallic, biomolecules, extended solids
    • Sample products: Millsian
  • Molecular Workbench(
    • Free, open-source tool for teaching simulations
    • Sample product (freeware): Molecular Workbench
  • OpenEye Scientific Software(
    • Molecular modelling, cheminformatics
    • Sample products: VIDA, VIVANT, BROOD, AFITT
    • No freeware as such, but does offer free academic licenses for their software for specified uses.
  • OriginLab(
    • data analysis and graphing
    • Sample product: Origin
    • Freeware: Origin Viewer
  • PerkinElmer Informatics (
    • chemistry and biology data management software, electronic notebooks, chemical databases
    • Sample products: ChemBioDraw Ultra, ChemBioOffice, Chemistry E-Notebook,
    • Freeware: (for limited searching), ChemDraw PlugIn
  • Q-Chem(
    • Ab initio quantum chemistry calculation
    • Sample product: Q-Chem
  • Reaction Design(
    • Reaction kinetics modelling, combustion modelling
    • Sample products: CHEMKIN, ENERGICO
  • Schrödinger, Inc.(
    • drug discovery, molecular modeling, workflow automation
    • Sample products: Glide, Jaguar, Maestro, Prime
  • Scientific Computing and Modelling, NV(
    • Molecular modelling, solvent/liquid modelling, surface modelling
    • Sample products: ADF, BAND, COSMO
  • Semichem, Inc.(
    • Semiempircal quantum mechanics; quantitative structure-activity relationships
    • Sample products: AMPAC, CODESSA
  • Serena Software(
    • Molecular modelling
    • Sample products: Pcmodel, Orbdraw, Vibrate
  • Silk Scientific, Inc. (
    • Graph digitizing, gel analysis
    • Sample products: UN-SCAN-IT, UN-SCAN-ITgel
  • SimBioSys, Inc.(
    • rational drug design, including ligand docking, pharmacophore modelling, 3D database search and visualization
    • Sample products: CLiDE, eHITS, CAESA, SPROUT
    • Freeware: CheVi (3D chemical visualization tool)
  • Tripos(
    • Drug discovery and lead optimization
    • Sample products: SYBYL, Benchware
  • Wavefunction, Inc.(
    • Molecular modelling. chemistry teaching software
    • Sample products: Spartan, Odyssey, Trident
  • Wolfram Research, Inc.(
    • Data graphing, analysis and visualization
    • Sample products: Mathematica, Wolfram|Alpha
    • Freeware: Mathematica Viewer

Subject Guide

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Chuck Huber
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Univ. of California, Santa Barbara
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