Molecular modeling


Knime Partner Award Innov 2020 165x137 Dark
We are very proud to have been awarded as Innovation Partner 2020!

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


We are KNIME Trusted Partner
KNIME Trusted Partner

Latest news

Meet TOXIT at SITOX 2023!

Meet TOXIT at SITOX 2023!

TOXIT is enthusiastic to join the 21st National Congress of Toxicology organised by the Italian society of Toxicology SITOX! We will be in Bologna from the 20th to the 22nd of February. We are also glad to share that Dr. Marta Lettieri will be presenting a poster titled “Skin sensitization: AOPs and (Q)SAR models”  (P5/1). 

Looking forward to meeting you there!


Machine learning in early prediction of metabolism of drugs for rare diseases

We are proud to announce that our colleague Marta Lettieri will be speaking at the workshop "Modelling & Simulation: Research Methodologies for Small Populations in Rare Diseases", which will be held in Bari on July 4th-5th.


Save the Date! Workshop at AFI Symposium on 8th June in Rimini

Save the Date! Workshop at AFI Symposium on 8th June in Rimini

We will talk with experts about optimization in the integration of analytical, and process data, from R&D to production,



S-IN Soluzioni Informatiche S.r.l. - via Malta 6/B - 25124 - Brescia - Italy

E-mail: - PEC: - Tel. +39 0444 1821160 - Fax +39 0444 1821169

 C.F. & P.IVA IT02397280245 - Ufficio del Registro: Vicenza - REA: BS-624000 - Capitale sociale € 15.000,00 i.v.

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