Introduction

SCIGRESS EXPLORER incorporates a wide range of modeling and analysis techniques, all of them developed and validated by experts in computational chemistry. Experimental chemists who need answers about realistic molecular systems can use SCIGRESS EXPLORER effectively without becoming experts in the details of computational techniques. SCIGRESS EXPLORER facilitates access to its methods through a graphical interface that helps scientists construct and test models. Its property-driven interface intuitively guides the experimental scientist through varying calculation methods and offers alternatives to balance accuracy and computational requirements.

Voted best computational chemistry product by readers of top industry publications, Scigress helps you design and study structures and reactions without having to master computers or quantum mechanical theories. Use Scigress to visualise molecules in stereoscopic 3D, search for conformations, analyse chemical reactivity, and predict properties of compounds - all on your desktop computer.

Interfaces

Workspace Create molecules; clean up valences; correct geometry; display atomic charges, bond orders, bond strain; view energy maps, IR spectra, UV-visible spectra, orbitals and reactivity surfaces; superimpose molecules; link spectra and energy maps to structures. Fragment Library contains amino acids, nucleic acids, transition states, organometallics, organics, inorganics, drugs, and others. Display PDB files; build peptides from sequence; edit protein structures; automatic sequence alignment (Needleman-Wunsch algorithm); solvent accessible surface; ligand pocket surface and automatic ligand docking. Gaussian® interface.

ProjectLeader Automated batch processing; research project management; property driven spreadsheet interface; tracking and annotation; automatic 2D-3D conversion, scatter graphs; simple, multiple and step-wise regressions; QSAR & QSPR for ADME, logP, Rule-of-5. Handles thousands of molecules. Auto-docking module.

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

While many questions posed by the chemist can be solved by using only one of these capabilities, the availability of all these working together in SCIGRESS EXPLORER is invaluable.

System requirements

SCIGRESS EXPLORER is available for the following platforms:

• Windows 98/ME/2000/XP
• Macintosh
• Linux (will be available soon)
• SCIGRESS EXPLORER is also available as a GroupServer for Linux.

Ad-Ons

• Local SCF
• Active Site Module -  high speed computer program which enables automatic docking within Scigress Explorer’s interfaces.