THERMODYNAMICS - INFORMATICS

Technologies that address critical questions at the macro-scale using state-of-the-art Thermodynamics models. MAPS INFORMATICS and MACHINE LEARNING technology provides Big Data Analytics and leverage available information in public domain as well as within different parts of an organization.

QSAR AND MACHINE LEARNING PLUGIN
Build Quantitative Structure Activity/Property Relationships (QSAR/QSPR) using advanced Machine Learning algorithms and thousands of molecular descriptors computed with DRAGON or any other MAPS Plugin. Identify similarity groups with hierarchical clustering and verify regression prerequisites with univariate and multivariate descriptor statistics. Build QSAR regression models with Partial Least Squares (PLS) and evolutionary optimization. Apply and validate models using training-test samples or leave-one-out cross validation. QSAR models can be shared and reused.

 

DRAGON DESCRIPTORS PUGLIN
Access directly within MAPS more than 5000 molecular descriptors calculated with DRAGON software of Kode - Chemoinformatics. These descriptors together with those calculated with other simulation engines in MAPS can be automatically loaded into a MAPS Study Table.

 

WORKFLOW AUTOMATION AND PYTHON SCRIPTING
Complex simulation protocols and repetitive tasks can be organized and automated via Python-based workflows. All parts of the Build-Simulate-Analyze cycle can be designed and scheduled in hierarchical workflows that can be stored and shared across your organization enabling the use of simulation technics by non-experts. A workflow and script library is provided and can be used in various cases.

 

MAPS DATABASE PLUGIN
Consolidate knowledge, organize your research into workflows and invest your time in value-adding tasks. MAPS Database stores molecules, experiments and study tables into shared database(s). Simple drag-and-drop operations to move datasets between MAPS client and databases. Search for properties in combination with 2D sub-structures then produce flexible reports.

 

SCITHERM PLUGIN
Compute physical and phase equilibria (VLE, LLE and SLE) for complex fluids and mixtures including polymers, co-polymers and electrolytes using SAFT, PC-SAFT or ePC-SAFT. Bubble pressure or TP-Flash calculations are possible. Physical properties that can be calculated include volumetric properties, energies (internal energy, Gibbs energy, Helmholtz energy), enthalpy, entropy, isothermal compressibility, thermal expansion coefficient, Joule-Thompson coefficient, speed of sound, adiabatic bulk modulus, fugacity coefficient and partial molar volume.

 

SCIPHARMA PLUGIN
Tool for calculating solubility of pharmaceuticals by using a PC-SAFT-based approach. Solubility of drug and drug-like molecules in pure and mixed solvents can be predicted accurately.