The chemist approaches Scigress Explorer through multiple integrated views. The 3-D Workspace shows structure displays with a wide range of molecular graphics techniques including surfaces and annotations. ProjectLeader offers a tabular, spreadsheet-like organization of molecules and their properties. Modeling a single molecule is valuable, but real chemistry often involves studying collections or libraries of molecules to understand why their properties differ and how these differences are related to structural features, and thus to know which molecules to study next. Computations can be performed on the desktop or on a networked server.
- 3-D 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; surfaces, and orbitals; 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. Interface to Gaussian*.
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.