Certara offers predictive science and informatics solutions that enable cross-disciplinary and translational approaches to drug development.
The SYBYL-X Suite has everything you need for drug design and other molecular discovery projects, from HTS follow-up through late 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.
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:
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.
Nearly half of drug candidates fail due to lack of adequate safety in pre-clinical testing. Predictive methods that allow researchers to identify safety and/or off-target pharmacology much earlier in the drug discovery and development process are now available in SYBYL-X and allow better decision making so that chemistry efforts can be focused on the areas with the best chance of success in pre-clinical and clinical safety; biological/Safety evaluation explores the areas of greatest risk, and new therapeutic application can be found for a failed development candidate in order to rescue lost investment. Some examples include:
SYBYL-X allows researchers to perform critical lead discovery tasks such as hit or lead expansion and lead or scaffold hopping, and to consider critical molecular properties or predicted ADME and physical properties early in the discovery process.
Additionally, chemical library design techniques allow researchers to develop combinatorial or focused compound collections useful in lead identification. Truly diverse, representative, and synthetically-feasible compound sets speed the identification of active small molecules, and SYBYL-X addresses critical library design tasks, such as library creation and molecular diversity enhancement.
A key challenge faced by discovery scientists during Lead Optimization is selecting which compounds to make from a large number of potential synthesis candidates. In LO, a difference of a factor of fifty in the potency of a drug candidate can make the difference between a successful candidate and an uninteresting analog. The challenge is made more difficult because the analogs are often quite similar, differing by just one or two R-groups.
Certara continues our history of thought leadership in the area of QSAR, which allows researchers to go beyond categorizing structures as active or inactive, to make accurate predictions the level of biological activity or potency for a set of close analogs, which is vital to effectively prioritize ideas in Lead Optimization. Accurate 3D QSAR models allow researchers to prioritize their ideas and select those most likely to advance project objectives.
Tripos (now Certara) was an early pioneer in QSAR and in particular 3D QSAR and we continue to build on that tradition with scientific innovation and solutions for Lead Optimization.
Red Hat Enterprise Linux version 5 or 6 (32-bit)
Note for 64-bit Linux Operating Systems: On 64-bit operating systems, the 32-bit compatibility layer, which is provided as an optional part of the installation process, must be installed in order to run any version of SYBYL-X.
The above configuration is a recommended minimum. Greater processing power, higher speed processor, and more memory are recommended for heavy duty use.
In this recorded webinar, we take a comprehensive look at the problem of multi-criteria drug and molecular design, exploring how scientists can create predictive models, combine those predictions to create desirability functions, rank order their results, and generate ideas that meet their chemistry requirements.