Login
Oasis Basic References
Other Software
CATALOGIC
POPs
MetaPath
TIMES
SimBuilder
Virtual Mouse
ChemPick
Centralized Database
COREPA-M
Oasis Forecast
LeadGen
Distributed Computing
Profiler

Oasis Basic

A platform for developing 3D QSAR models

This is a platform for developing 3-D QSAR models. The system provides selection of active conformers as 3D structure representatives of chemicals submitted to QSAR analysis. For that purpose chemicals are 2D-3D migrated, conformationally multiplied and quantum-chemically optimized using a straightforward procedure based on genetic algorithm. Conformational flexibility in cyclic structures is accounted for. The number of conformers to represent conformational space is defined automatically by the system depending on flexibility of chemicals. The selection of active conformers is based on user-imposed hypothesis on interaction mechanism. Thus, the conformational representatives of the chemicals under study could be selected according to their stability, electrophilicity, reactivity or any other user defined property. Calculated steric and electronic descriptors of selected conformers and physicochemical parameters of chemicals can be exported as excel (or html) files for a next QSAR (statistical) analysis. The system allows visualization of the conformer distributions of chemicals as well as assessment of chemical similarity accounting for flexibility of chemical structures.