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Software Marketing >> Drug Discovery >> 
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BioMedCAChe is the new computer-aided chemistry software package designed specifically for
bio- and medicinal chemists. The package aids researchers in discovering structure-activity
relationships, optimizing leads by maximizing activity, and improving the prediction of
bioavailability. The power of the package enables researchers to predict properties of
compounds that have never been made or properties that have never been measured. This
prediction enables researchers to select those novel compounds for testing or synthesis
that are most likely to be successful, saving valuable lab time and resources. BioMedCAChe
also offers users the ability to devise ways to calculate molecular properties and calibrate
them to experimental results.
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Proteins to Drug Discovery
BioMedCAChe allows researchers to optimize, dock, and model reactions of molecules with tens of
thousands of atoms. BioMedCAChe imports and graphically displays PDB (Protein Data Bank) files
with full information from the original files retained and accessible via the Project Leader
properties spreadsheet view.
Note: A recent JACS paper suggests that active sites in enzymes correlate with the position of
the frontier molecular orbitals (calculated on the "solvated" protein with CAChe's MOPAC 2000
compute engine using the COSMO solvent model). See: Kazuki Ohno et al, J. Am. Chem. Soc. 2001,
123, 8161-8162. Effects of Hydration on the Electronic Structure of an Enzyme: Implications for
Catalytic Function.
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Automate Virtual Libraries of Compounds
The ProjectLeader interface within BioMedCAChe lets researchers automate, store, and analyze
predicted properties for whole libraries of compounds. Users can set up spreadsheets of molecules
and the calculations they want to run, automating regression techniques to help determine ADME
and QSAR/QSPR predictions of any property and allowing easy comparison among molecules.
Researchers can load entire compound libraries and run “rule-of-five” calculations on them,
screening for drug-like compounds automatically and tabulating results while they work in the
lab.
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New Protein Sequence Editor
An important tool in homology modeling, the new sequence editor allows researchers to build,
align, visualize in 3D, edit, mutate and analyze proteins. The integrated sequence view permits
simultaneous viewing and manipulating of secondary and tertiary (3D) structures. An amino acid
repository of structures enables researchers to easily build new proteins graphically by simply
typing their residue code into the editor.
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4X Greater Accuracy for Heats of Formation and Metals
The semiempirical PM5 method within MOPAC 2002 provides 4X greater accuracy than competing packages
for predicting heats of formation.
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Homology Modeling
Researchers can create 3D structures of proteins for which only the sequence is known from
the known 3D structure of a similar protein.
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Crystal Formation & Packing
BioMedCAChe supports the building of crystal structures and displays protein crystal
packing using the crystal information found in PDB file.
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All on Windows
Unlike most competitors, BioMedCAChe runs on Windows and provides fast visualization and
analysis of molecules with tens of thousands of atoms.
System Requirements
- Windows 98, 2000, Me, NT4
- 128 MB RAM minimum; 512 MB recommended for protein analysis
- 10 GB hard drive minimum
- 500MHz Pentium III or faster
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