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CAChe Seminars
Request a Seminar
If you'd like to request a seminar in your area or in your company/academic institution, email sales@CACheSoftware.com.
Seminar Topics
Proteins to Drugs
Drug discovery and lead optimization benefit from structure-based design, structure-activity relationships or pharmacophore techniques used to design structures and compound libraries with enhanced activity while maintaining drug-like ADME profiles. Applications of these techniques to predict biological, chemical and physical properties such as activity, toxicity, pKa, logP, water solubility, transtition states, reaction rates and Rule-of-5 conformance are illustrated with BioMedCAChe, easy-to-use desktop chemistry software for Windows. Topics include:
- Novel descriptors and tools for quantitative structure-activity and structure-property relationships (QSAR and QSPR).
- Structure-based design by homology modeling, ligand receptor docking and pharmacophore-based design.
- Transition state modeling for enzyme inhibitors.
Scientists use BioMedCAChe to improve their success rate in the laboratory and speed research by prescreening virtual libraries of candidates and testing ideas before investing valuable laboratory time.
Prediction of physical, chemical, and biological properties with computer aided chemistry
The prediction of biological, chemical and physical properties such as
reaction rates, UV-Visible & IR spectra, water solubility, vapor pressure,
polymer properties, carcinogenicity, environmental fate, etc., etc. will
be illustrated with CAChe, an easy-to-use computer aided chemistry package
for the experimental chemist that runs on a desktop PC. Prediction of
reaction pathways, thermodynamics and kinetics will also be discussed
as well as application to quantitative structure-property relationships
(QSPR & QSAR).
Chemists use CAChe to improve their success rate in the laboratory and
speed up research by prescreening candidates and testing their ideas,
before investing valuable laboratory time. This presentation reviews the
expanding scope of computer aided chemistry.
New Protein & Sequence Tools Speed Target Analysis
The prediction, analysis and display of biological, chemical and physical properties of proteins such as hydrophobicity, hydrophillicity, antigenicity, ligand binding, crystal packing, and more will be illustrated with CAChe, an easy-to-use computer-aided chemistry package for protein and medicinal chemists that runs on a desktop PC.
Comparison of protein structures through alignment and superposition will also be discussed as well as receptor site identification.
MOPAC 2002 Challenges Experimental Accuracy
The new PM5 method developed for MOPAC 2002 will be introduced. PM5, a new semiempirical method in MOPAC 2002, has recently been developed with major accuracy improvements over the traditional AM1 and PM3 hamiltonians. The average accuracy for Heats of Formation over all parameterized elements for the new PM5 method is improved by approximately a factor of four, compared to the current AM1 and PM3 parameterizations.
In addition, PM5 now includes parameters for all main group elements, adding the biologically important metals such as potassium, calcium, sodium and magnesium, etc. Many of the main group elements have never been available at the
semiempirical level until now.
PM5 is the first new MOPAC method in over 15 years. The improvement in accuracy has been achieved by a complete reparametization, along with enhancements to the algorithms. MOPAC 2002 is currently the only commercially supported code capable of optimizations on molecules and ensembles of up to 20,000 on a desktop PC. This giant molecule capability opens up whole new areas of chemistry and biochemisty for study, such as protein-ligand interactions, polymer, and materials chemistry.
Analyze and model protein structures, properties and ligands with concurrent sequences, 3D structures and molecular modeling.
The prediction, analysis and display of biological, chemical and physical properties
of proteins such as hydrophobicity, hydrophillicity, antigenicity, ligand binding,
crystal packing, and more will be illustrated with CAChe, an easy-to-use computer-aided
chemistry package for protein and medicinal chemists that runs on a desktop
PC.
Comparison of protein structures through alignment and superposition will also be discussed as well as receptor site identification.
Chemists use CAChe to improve their success rate in the laboratory and speed up research by prescreening candidates and testing their ideas, before investing valuable laboratory time. This seminar shows the expanding scope of computer-aided chemistry.
Property Prediction and Reactivity Modeling
Prediction of physical, chemical & biological properties such as spectra, water solubility, reaction kinetics, carcinogenicity, etc., QSAR and reaction modeling will be illustrated with CAChe, the award-winning computer-aided chemistry tool for the experimentalist
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