Molecular Analysis

by CambridgeSoft

ChemBio3D Ultra brings workstation-quality molecular graphics and rigorous computational methods to your desktop. Integration with molecular analysis makes ChemBio3D the ideal software for chemists and biochemists.

by CambridgeSoft

ChemBioViz Ultra 12.0 provides a tightly integrated visualization suite, allowing users to visualize and analyze their structures and data graphically, and identify trends and correlations within subsets of data.

by CambridgeSoft

Display and perform calculations on multiple chemical structures at a time in Excel. ChemDraw/Excel enables users to use Excel, a familiar data organization tool, to organize and analyze their chemical data. For those looking for compounds or classes of compounds, Filter Tables enable searches for structures and substructures. Similarity Searches search for chemical analogs. The Convert SMILES to Molecule and Convert Name to Molecule features greatly simplify the entry of chemical compounds. This product is ChemDraw Std plus the ChemDraw for Excel feature. ChemDraw/Excel is for Windows only.

(W = Windows Only)

by Schrödinger

by Gaussian

Gaussian 09 is the latest in the Gaussian series of programs. It provides state-of-the-art capabilities for electronic structure modeling. All versions of Gaussian 09 contain every scientific/modeling feature, and none imposes any artifical limitations on calculations other than your computing resources and patience.

by BioByte

BioByte's new Bio-Loom program weaves several different threads of data into a cohesive whole. Of course, Bio-Loom still calculates hydrophobic and molecular refractivity parameters via CLOGP & CMR, calculations which have been the world standard for decades, but it now has the ability to access BioByte's entire Thor Masterfile database, which includes over 60,000 measured log P and log D values (in many solvent systems), as well as 14,000 pKas, including associated references.

by CrystalMaker Software

CrystalMaker is an award-winning program for building, displaying and manipulating all kinds of crystal and molecular structures - with real-time photo-realistic graphics and “out-of-the-screen” 3D display. CrystalMaker provides a streamlined workflow that majors on productivity: just drag-and-drop your data files into the program for instant display in spectacular photo-realistic colour. Manipulate structures in real time, with the mouse. Multiple View "bookmarks" and undo levels encourage exploration and discovery - ideal for teaching and research.

by Cresset BioMolecular Discovery Ltd.

Cresset’s family of Fields-based tools provide you with a powerful new insight into the biological activity of your chemical compounds. Fields model the surface properties and shape of a compound (which determine its interaction with a target protein), and allow much more detailed analysis of how chemical structure relates to biological activity, whether or not you have a structure for your target.

by DTW Associates

Polymer-Design Tools is a feature packed software, dispensable for polymer design, development, selection, research, teaching and cost optimization. With an easy-to-learn and easy-to-use graphical interface for structure drawing, it can estimate over 60 properties of homopolymers and random copolymers (up to nine monomers), with remarkably good accuracy.

by CambridgeSoft

by Gaussian

Gaussian Utilities allows the user to visualize results from Gaussian UNIX based calculations on a PC or Macintosh with GaussView W or GaussView M.

by Cresset BioMolecular Discovery Ltd.

FieldTemplater™ generates hypotheses for the bioactive conformation of ligands from a set of 2D active chemical structures.

by Stewart Computational Chemistry

MOPAC2007™ is a semiempirical quantum chemistry software package for the prediction of chemical properties and modeling of chemical reactions.