Highlights:

One-stop Analysis
Designed as a turnkey solution, MDL QSAR provides all the tools necessary to perform the most demanding QSAR analyses in an easily accessible, Windows-based workspace.

Built-in and Custom-tailored Descriptor Sets
MDL QSAR performs rapid processing of thousands of molecules using over 400 built-in 2D and 3D molecular descriptor calculators, including molecular property descriptors, total topological descriptors, and E-state indices enabling researchers to model many activities and properties. Additionally, MDL QSAR makes it easy to import your own or third-party descriptors or use measured endpoints as custom descriptors.

Versatile Statistical Routines with Feedback Qualifiers
MDL QSAR employs a powerful Genetic Algorithm that automatically chooses the best set of descriptors to create a model from a given dataset. The model-building workspace provides numerous built-in statistical tools including multi-linear regression, principal component analysis, partial least squares, all possible subset analysis, stepwise linear regression, and cluster-analysis.

Reliable, Easy-to-Use QSAR Modeling
MDL QSAR includes a unique "One-Touch" model-building tool that lets researchers construct reliable QSAR models in seconds—yielding fast, reliable results when exploring large data sets for correlations or testing hypotheses. Researchers can then use more advanced features to further refine and analyze their models. MDL QSAR generates precise, easy-to-interpret, model-quality metrics and explains various linear and cross validation metrics to ensure the correct interpretation of models. The application then presents molecular structures and QSAR results using state-of-the-art, interactive graphic displays. This ease of use means that an entire project team can be creatively involved in the discovery process.

Flexible Screening
MDL QSAR makes it easy for researchers to qualify new compounds by screening thousands of unknowns in batch mode against a given model, while automatically calculating the descriptor-space distance for each new compound from that of the model set to gauge the validity of the results.

Build and Screen New Libraries Based on Results
MDL QSAR lets researchers designate R-Groups on a scaffold, then use a Substituent Library to generate and automatically screen new combinatorial libraries. Flexible design also lets you add new structures to the Substituent Library for project-specific analyses.

Rapid Database Search and Retrieval
MDL QSAR offers relational database and storage features that are ideal for building and managing molecule libraries for a QSAR analysis. Through the use of descriptor, substructure, or structural similarity filters, MDL QSAR makes it easy to identify the best compounds to build and refine your model.

Last Updated 28-Jun-2002

4D- QSAR

4D-Qsar analysis incorporates the conformational, alignment, and pharmacophore degrees of freedom in the development of 3D-QSAR models. It is used to create and screen against 3D-pharmacophore QSAR models and can be used in receptor-independent or receptor-dependent modes.

ADMET/MI-QSAR

ADMET/MI-QSAR permits the estimation of a wide range of ADME and toxicity endpoints based on interaction of test compounds with models of cellular membranes and a set of unique property descriptors.