Managing virtual libraries of chemical compounds has never been easier. Only a few days ago thanks to MolBook UNIPI, the powerful software launched by the Department of Pharmacy of the University of Pisa as part of the activities of the national HPC, Big Data and Quantum Computing centre, pharmaceutical chemists and biologists from all over the world have at their disposal, free of charge, an innovative tool for creating, archiving, managing and sharing molecular databases in just a few clicks.
A true technological revolution in the world of pharmaceutical chemistry and biology, in which there has been a lack of free similar software so far, it can make database management procedures, “user-friendly” providing an inexperienced user with an easy and intuitive tool. The software’s potential was analysed in the application note recently published in the prestigious Journal of Chemical Information and Modeling.
The software was developed by Salvatore Galati, Miriana Di Stefano, Lisa Piazza and Giulio Poli, members of the Molecular Modeling & Virtual Screening Laboratory Group of the Department of Pharmacy at the University of Pisa and coordinated by Professor Tiziano Tuccinardi.
MolBook UNIPI was created for the academic and research community to process data in order to compose, manage and analyse databases containing information on chemical compounds to exploit several properties, including the prediction of the toxicological profile of molecules.
“The possibility of digitally archiving the structural characteristics of each individual molecule and the various activity and toxicity data related to it, which is of essential importance. It allows rapid searches, analysis of archived molecules and the use of artificial intelligence to process and predict the properties of different molecules. It is possible, for example, to search in just a few seconds for all the molecules characterised by a particular functional group or a particular biological activity, or to predict their possible toxicity,” explains Professor Tiziano Tuccinardi. “To date, there are several tools that allow the creation of these molecular databases; however, many of these do not carry out exhaustive analyses and moreover are very difficult to be used because they are mainly aimed at researchers working in the field of computational chemistry. The software developed by our research group will lead biologists, non-computational and pharmaceutical chemists to create, manage and share databases of the molecules they are studying. The launch of MolBook UNIPI represents the first step of this project: our idea is to implement it by adding predictive tools based on artificial intelligence that in a simple and intuitive way can help research, by providing from the earliest stages of development of potential drugs, predictions regarding their possible toxicity and activity towards different molecular targets."
MolBook UNIPI is available free of charge for academic, governmental and industrial organisations and can be downloaded from www.molbook.farm.unipi.it.
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The Project was developed thanks to the contribution of the National Recovery and Resilience Plan (PNRR), Mission 4 Component 2 Investment 1.4 'National Centre for HPC, Big Data and Quantum Computing' - Spoke 7 'Materials & Molecular Sciences' (European Union - NextGenerationEU).