Molecular Modeling from Sequence through Lead Optimization
The SYBYL-X Suite has everything you need for drug design and other molecular discovery projects, from HTS through Lead Optimization. Project needs may change, but you’ll have all the tools available and easily be able to move from identifying potential lead candidates, to lead optimization projects, or to building a homology model for a target of interest. All of the components for life science research are included as standard with the SYBYL-X suite – without the need to make additional purchases.
If you need library design, SYBYL-X has it. If you need scaffold hopping, SYBYL-X has it. If you need structure based design, ligand based design, some basic cheminformatics tools, or tools to build a protein model, SYBYL-X has it…and more.
Multi-Criteria Drug Design
SYBYL-X enables researchers to understand and balance the competing SAR’s for each of the multiple criteria a successful drug candidate must meet.
Visualize and explore relationships between multiple properties with the analysis tools in the new Molecular Data Explorer (MDE) in SYBYL-X, and obtain insights into your project data in minutes. For example:
You can quickly compute cLogP for a set of compounds of interest, plot a histogram of cLogP and a histogram of activity in your cellular assay, and by selecting the structures with cLogP greater than 3, see how the structures with high predicted logP are distributed in terms of their cellular activity.
Or, using a structure similarity map, you can get a visual structural clustering that shows activity/selectivity islands and cliffs at a glance. The MDE allows scientists to merge and combine chemical structure data and biological data from multiple sources so that all of the data can be analyzed together, and to explore the relationships between the multiple computed or measured properties.
Predictive Models for Multiple Properties
Predictive models that cover all of the parameters relevant to successful clinical outcome are needed to design drugs which balance multiple criteria efficiently. Recent advances in SYBYL-X’s 3D QSAR capabilities make modeling multiple biological endpoints quick and easy.
Topomer CoMFA, SYBYL-X’s latest QSAR method, enables researchers to create 3D QSAR models in minutes instead of weeks, and to automatically generate 100’s to 1000’s of predictive QSAR models for chemogenomic studies by mining large databases of chemical and biological data.
product:Tripos SYBYL-X 2.1.1