QSAR modelling

We provide full support for the development of QSAR and QSPR models, dealing with the entire process or supporting our clients in some of the required steps:

  • Collection and cleaning of data
  • Calculation and selection of molecular descriptors
  • Modelling, with the most up-to-date techniques (like genetic algorithms, artificial neural networks, support vector machines)
  • Validation of models, to assure robustness and predictive power
  • Implementation/integration of models into software modules or within existing platforms

Our expertise allows us to work in every modelling field (for example, physical properties modelling for materials science, or drug design for pharmaceutical industries). We have specific experience in terms of eco-toxicological endpoints modelling (proved by the software applications we developed and by the numerous publications in peer-reviewed international journals).

QSAR studies

We offer our expertise in the field of QSAR/QSPR modelling to support our clients in the application of existing tools and techniques for their activities within studies, research or assessments for legal purposes.

We can work in different fields (eco-toxicological, environmental, chemical-physical properties), providing robust and valid scientific reports based on multiple techniques and tools (starting from the freely available ones, like EPI Suite, OECD QSAR Toolbox, VEGA, ToxTree and many others).

Our work with in-silico tools guarantees great benefits in terms of time and costs in several kinds of activities. Some relevant examples include: eco-toxicological assessment for compounds to be registered under the REACH framework; or support inside R&D activities to perform fast and costless screenings on chemical-physical properties and toxicological issues, for compounds under development.

Software solutions

We offer our experience in the field of chemoinformatic software development in order to build the most suitable solutions to each specific requirement, providing ad hoc software solutions and/or by integrating existing applications. We support our clients, analyzing their needs concerning the management, analysis and elaboration of chemical data, finally providing them with the most suitable solutions in the following fields:

  • Data management and storage (implementation of database and client interfaces, for standalone or network usage)
  • Screening and research (solutions for analysis and extraction of data required from big databases)
  • Analysis (data mining and machine learning applications with the goal of modelling data, extracting useful information, and for any other specific purpose)

We work with the most popular computer languages (Java, Python, C++) and we endorse open source solutions both for the needed chemistry-oriented libraries (for instance CDK or OpenBabel) and for applications and frameworks (like the KNIME platform for data mining work flows, or MySQL, PostgreSQL and MongoDB for databases).