Scigress Explorer是富士通公司优秀的适用于实验化学家、生物化学家、药物化学家、计算化学家以及高等教育工作者的计算机辅助化学模建程序包。可以进行分子对接、QSAR/QSPR、LogP、ADME、pKa等方面的研究，并且提供高斯接口供用户进行全面的研究。

Applications ：
Scigress Explorer can be used to discover molecular properties and energy values. The software provides insight into chemical structure, properties and reactivity, including:

• Geometry optimization
• Location of all low energy conformations (CONFLEX)
• Similarities between potential drug molecules
• Quantitative Structure - Activity and Structure - Property Relationships analysis (QSAR/QSPR)
• Visualization of reactivity of molecules and experimental structures (e.g., PDB and crystal structures)
• Analyzing/visualization of proteins
• Location of active sites
• Superimposition of lead molecules and quality of superimposition
• Drug - receptor interactions
• Bioavailability (e.g., logP)
• Molecular shape
• Electrostatic interactions
• Sequence alignment

Computational Tools ：

• MOPAC 2006: Main group elements; organics and inorganics; AM1, PM3, PM5, MINDO/3,MNDO; d-orbitals for transition metals; COSMO solvent model; MOZYME for up to 20,000 atoms; ESR; IR spectra; heat of formation; free energy; transition state searching; intrinsic reaction coordinates; dynamic reaction coordinates; activation energy; polarizabilities; reactivity surfaces; dipole moments; atom partial charges; bond orders; potential energy surfaces; geometry optimization: excited states, open shell systems; intersystem crossing.

• DGauss/DFT: Higher accuracy models based on Density Functional Theory; NMR and vibrational spectra; transition metals, pseudo potentials for all transition metals. DGauss has been highly optimized to take maximum advantage of multiprocessor systems.

• Conflex: Automated global minimum search, systematic and exhaustive generation of low energy conformers of a molecule of any shape, including rings; automatic and full characterization of optimum geometries, eliminating duplicates and stationary structures that are not minima.

• Zindo: d-orbitals, INDO and CNDO, organics and inorganics; atom partial charges, bond orders, UV-visible spectra; SCRF solvent modeling, reactivity surfaces.

• MOS-F: CNDO and INDO semiampirical methods, d-orbitals, UV-Vis sprctra, dipole moments, polarizabilities, hyperpolarizabilities, partial charges, SCRF solvent modeling

• Molecular Mechanics and Dynamics: All elements; organics and inorganics; augmented MM2 and MM3; adjustable mechanics parameters; conformational searching; energy maps and geometry optimization: steepest descent, conjugate gradient, grid search, single point energy; molecular dynamics calculations.

• LocalSCF: quantum-chemistry calculations of large (100 000+ atoms) proteins.