Advanced Computation

Overview

Industrial-strength molecular design had its real start with the Advanced Computation™ tools from Tripos. Continuing customer success stories testify to an enduring competitive edge. This SYBYL^® module delivers the industry's fastest and most flexible systematic conformational searching algorithm. Random and grid search techniques are also provided. The user selects the technique based on the goal of the conformational analysis.

Advanced Computation Brochure (453k)

Key Benefits

• User control of viability criteria, softness of van der Waals contacts, energy cutoff, extent and resolution of conformational space
• Analysis based on intramolecular contacts and energy
• Ability to constrain searches by known atomic distance ranges (e.g. NMR NOE data) or by results from previous searches on other molecules
• Searching of ring conformations
• Applications include: determination of 3D structure using interatomic distances from experimental data such as 2D NMR or fluorescence measurements; and exploration of loop conformations in protein and peptide design