Molecular modeling
S-IN Soluzioni Informatiche was established in the early nineties just to provide molecular modeling and QSAR services. Ever since, we have been collaborating in pre-clinical research projects with R&D scientists with chemical, biological, pharmacological backgrounds. Our customers are primarily pharma R&D groups.
Applying most recent approaches, such as Machine Learning and Artificial Intelligence tools, we lead customers to speed up discovery and decision-making processes.
We also use classical approaches: virtual screening, ligand- and structure-based design, ADMET profiling predictions and QSAR Analysis. Our customers are pharma R&D sector.
What is molecular modeling?
Molecular modeling includes all the theoretical methods and computational techniques used to represent or simulate the behavior of molecules.
The techniques are used in the fields of computational chemistry, computational biology and materials science for the study of molecular systems from small chemical systems to large biological molecules and molecular assemblies. The calculations carried out with the aid of the computer allow the application of molecular modeling also to relatively complex systems of pharmaceutical interest.
Case studies
- Automation of physico-chemical properties calculation and registration with KNIME
- Extracting risk information
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