SOFTWARE: TRIPOS INC.

Tripos Inc. offers its Discovery Software package for molecular informatics and drug design.

Tripos provides Sybyl™ software for molecular modeling, analysis and visualization. This software package offers: tools to build large and small molecular structures, interfaces to quantum mechanical methods, several force fields, geometry optimization, docking, superimposing and more.

Tripos has a broad range of modules for Sybyl™ for several areas and applications.

For Molecular Modeling and Visualization Tripos has:

• Sybyl™/Base to build small and large molecular structures, to interface to quantum mechanical methods, to perform geometry optimization, docking, superimposing and more.
• Advance Computation for conformational searching.
• MM2('91)™ and MM3(2000)™ for Molecular Mechanics calculations.
• AMPAC™ for semi-empirical quantum mechanical calculations.
• MOLCAD™ for molecule-surface display of molecular properties.

For Chemical and Biological Information Database Tripos offers:

• UNITY™ for database search and analysis.
• CONCORD™ for conversion of 2D structures to 3D structures.
• Molconn-Z™ for molecular connectivity, shape, and topology metric calculations.
• StereoPlex™ for molecule strereoisomer creations to expand sterochemical diversity.
• ChemEnlighten™ for dataset analysis using web browser technology.

For Pharmacophore Perception Tripos has available:

• DISCO™ for pharmacophore hypothesis generation.
• GASP™ for elucidation of pharmacophore features.
• FlexS™ for superimposing and alignment of molecules.
• RECEPTOR™ for determination of common 3D orientations.

For Structural Biology and Bioinformatics Tripos offers the following modules:

• Composer™ for homology modeling of protein structures.
• MatchMaker™ for 3D protein prediction from amino acid sequence.
• GeneFold™ for protein fold recognition.
• ProTable™ for analysis and evaluation of protein structures.

For Macromolecule Drug Desing Tripos provides:

• Biopolymer, for macromolecular structures and large systems such as proteins, DNA, RNA, and carbohydrates.
• CScore™ for scoring functions for virtual screening and ligand/receptor interactions.
• FlexX™ for docking small ligands.
• LeapFrog™ for de novo ligand design.
• SiteID™ for analysis and visualization of potential binding sites.

For NMR Analysis and Structure Validation Tripos has:

• TRIAD™ for NMR data management, processing, analysis, and visualization.
• CAPRI™ for spin coupling network identification and assignment of multi-dimensional NMR resonances.
• DYANA™ for 3D protein and nucleic acid structure calculations from NMR measurements.
• MARDIGRA+™ for calculation of interproton distances using 2D Nuclear Overhauser Effect (NOE) data.

For Structure-Activity Relationships (SAR) Tripos offers:

• QSAR with CoMFA™ for statistical and graphical models of molecular structures' biological activity.
• Advance CoMFA™ for QSAR analysis.
• Charisma™ for compound classification based on common substructures.
• ClogP/CMR™ for water/octanol partition coefficient and molar refractivity calculations.
• HDISQ™ for calculation of structural descriptors.
• HQSAR™ for building quantitative SAR models.
• Topkat™ for quantitative structure toxicity relationships (QSTRs) derived from chemical structures.

For Combinatorial Chemistry and Molecular Diversity Tripos offers:

• CombiLibMaker™ for creation and enumeration of virtual combinatorial libraries.
• DiverseSolutions™ for chemical diversity determination.
• Legion™ for building and storing combinatorial libraries.
• Selector™ for library characterization, clustering and analysis.

For more information on these modules and more click here.

For the PC desktop Tripos has Alchemy 2000 for molecular modeling and visualization, energy calculations, conformation searching, and molecular dynamics.  Modules available for Alchem 2000 include:

• SciLogP for logP predictions. This module comes with an internal database of structures with logP values.
• SciPolymer for polymer properties calculations.
• SciProtein for secondary protein structure identification and homology searching.
• SciQSAR for QSAR/QSPR calculations.

For more information on Alchemy 2000 and available modules click here.

Tripos Inc. also provides services for combinatorial chemistry and HTS. For more information about this here at CombiChem Lab click here.